Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization flumioxazin CONF2 octanol EM64L-G16RevC.01 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 92 92 662 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H15FN2O4)] C1[X(C19H15FN2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 339.21270319999974 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5657,-2.9345,.8389;1.3273,1.3299,1.5571;2.1821,-1.9199,-1.5054;-3.9514,-1.8319,.1896;-5.4773,1.3164,-.2836;1.3841,-.4204,.0542;-3.3134,.706,-.5766;3.3709,.6798,.4338;3.6231,-.2751,-.4621;4.3719,1.6307,.9757;4.945,-.5315,-1.0846;5.7786,1.1402,.6294;5.8728,.6552,-.8164;1.9328,.6272,.7914;2.3636,-1.0088,-.7419;.0278,-.7823,.0747;-.9477,.1445,-.2754;-2.2905,-.1883,-.2199;-.3625,-2.0491,.4703;-2.6506,-1.4812,.1685;-1.6919,-2.415,.5128;-4.5878,.5035,-.1402;-4.8244,-.7954,.5909;-2.9852,1.9715,-1.2111;-2.5135,2.9621,-.2481;-2.1026,3.7512,.5586;4.1913,2.6237,.5509;4.2487,1.7401,2.0558;5.3658,-1.4544,-.6721;4.8334,-.706,-2.1574;6.4979,1.9416,.804;6.0505,.3235,1.3043;6.9006,.3755,-1.0518;5.61,1.4758,-1.4903;-.6251,1.1273,-.5886;-1.9822,-3.4121,.8186;-4.7348,-.6046,1.6681;-5.8392,-1.1332,.3898;-2.2292,1.8006,-1.979;-3.8686,2.341,-1.7298;-1.7616,4.4612,1.2794; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890275/Gau-40639.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890275/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/octanol #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 flumioxazin 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 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3347 1.2028 1.2025 1.3474 1.4134 1.2135 1.3936 1.3926 1.4039 1.4048 1.3622 1.4532 1.3335 1.4831 1.4828 1.4834 1.4843 1.5295 1.095 1.0926 1.53 1.0949 1.0926 1.5279 1.0909 1.0938 1.0909 1.0939 1.3904 1.3833 1.3845 1.0808 1.3971 1.3795 1.3819 1.0826 1.5092 1.0976 1.0883 1.4598 1.0911 1.0891 1.201 1.0677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 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 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 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 114.1964 110.0639 124.5034 125.3765 120.3484 120.0536 118.7258 125.2338 108.6662 126.1 125.0474 108.6683 126.2756 109.4156 109.173 110.4436 110.7698 111.0715 105.9106 109.436 109.2693 110.3967 110.7761 110.9726 105.9359 111.8853 109.5528 109.1747 110.1153 109.3564 106.61 112.0009 109.5495 109.1584 110.1046 109.27 106.6046 125.2895 128.3911 106.3194 125.2376 128.4795 106.2772 120.154 120.8494 118.98 120.6709 118.0151 121.314 122.8871 118.166 118.9183 119.3597 119.0571 121.576 119.6071 119.3348 121.0506 118.7891 120.7599 120.4486 123.2514 121.2588 115.4544 113.3787 110.8383 107.2139 108.2362 108.8936 108.1446 112.081 109.1082 108.6757 110.2888 110.2476 106.2541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 24 25 24 25 25 26 25 26 26 41 26 41 1 2 1 2 -1 -1 -2 -2 178.2121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.2529 179.9662 180.6211 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 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 38 -35.8317 145.152 49.3334 -72.6269 169.5486 179.2392 -0.7138 1.8459 -178.1072 -178.5037 0.6894 -1.1382 178.0548 58.1304 -120.3742 -118.8664 62.6291 -160.1411 21.8276 9.0335 -168.9977 171.1979 -6.6608 1.8812 -175.9775 -78.5631 43.8865 159.3403 90.7859 -146.7645 -31.3107 -1.0807 179.9387 178.9391 -0.0415 -13.9947 107.3799 -136.5572 165.9821 -72.6433 43.4196 -179.4925 0.4586 0.5275 -179.5214 -13.8601 107.5952 -136.2816 164.942 -73.6027 42.5205 178.7678 -0.3903 -0.1971 -179.3552 43.8162 166.2257 -77.3722 -76.5884 45.8211 162.2233 166.0033 -71.5872 44.8149 43.7539 166.2258 -77.3896 -76.7875 45.6844 162.069 165.8308 -71.6974 44.6872 -61.6191 176.2254 59.46 176.2929 54.1375 -62.6279 59.4641 -62.6913 -179.4568 -178.0229 1.8759 0.5094 -179.5918 0.1277 179.1405 -178.3941 0.6187 -179.2845 -1.2674 0.8201 178.8372 0.0505 179.0495 -178.0608 0.9382 178.0737 -1.3708 -0.942 179.6135 179.1525 -1.4012 0.1508 179.5971 153.8933 -82.7068 34.6366 -28.2015 95.1984 -147.4582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 688 A 662 A 1056 688 2290.8845350658 41 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= 662 RedAO= T EigKep= 1.64D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 8.09D-07 NBFU= 658 Berny optimization. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00464 0.00653 0.00660 0.00974 0.01264 0.01391 0.01406 0.01511 0.01541 0.01674 0.01918 0.02039 0.02071 0.02106 0.02217 0.02252 0.02288 0.02324 0.02337 0.02349 0.02357 0.02827 0.02996 0.03713 0.03801 0.03840 0.04292 0.04464 0.04703 0.04922 0.05314 0.05842 0.05958 0.05979 0.07101 0.07444 0.07539 0.08021 0.08206 0.08246 0.08270 0.08620 0.09183 0.09198 0.09211 0.11326 0.11789 0.12216 0.12384 0.15659 0.15999 0.16046 0.16275 0.18643 0.19786 0.20759 0.21524 0.22685 0.23391 0.23712 0.24365 0.24585 0.24828 0.24926 0.24977 0.24995 0.24999 0.25011 0.25043 0.25092 0.26178 0.28437 0.28692 0.28890 0.29948 0.31366 0.32464 0.33119 0.33316 0.33903 0.34058 0.34242 0.34278 0.34372 0.34477 0.34496 0.34514 0.34649 0.34710 0.34747 0.34931 0.35014 0.35675 0.35988 0.36316 0.37392 0.37747 0.38845 0.41897 0.42956 0.43719 0.44537 0.45382 0.45857 0.47590 0.47920 0.48747 0.49598 0.52276 0.52772 0.55288 0.56699 0.99026 1.02268 1.03518 1.07844 -8.43277431e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.55900 2.29104 2.29097 2.57938 2.71025 2.31567 2.66008 2.65850 2.67639 2.68059 2.58569 2.78160 2.53420 2.81655 2.81728 2.81644 2.81746 2.91128 2.07410 2.06828 2.91120 2.07399 2.06830 2.90664 2.06540 2.07157 2.06541 2.07167 2.63675 2.62658 2.63032 2.04248 2.65572 2.61295 2.62243 2.04533 2.86417 2.07448 2.05499 2.76478 2.06286 2.06047 2.27181 2.01540 1.98666 1.91393 2.18517 2.18384 2.10451 2.10640 2.06884 2.18371 1.89855 2.20090 2.18331 1.89838 2.20140 1.91412 1.90066 1.92053 1.93314 1.94279 1.85144 1.91392 1.90022 1.92074 1.93320 1.94323 1.85135 1.95317 1.91263 1.90096 1.92321 1.90360 1.86817 1.95279 1.91281 1.90094 1.92317 1.90396 1.86807 2.18197 2.24447 1.85674 2.18046 2.24548 1.85718 2.10607 2.10195 2.07512 2.10363 2.06140 2.11815 2.14135 2.06499 2.07604 2.07811 2.07574 2.12920 2.09427 2.07360 2.11451 2.06777 2.11188 2.10348 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0.00006 0.00007 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00028 0.00030 0.00029 0.00035 0.00037 0.00035 2.55906 2.29103 2.29095 2.57938 2.71030 2.31568 2.66009 2.65850 2.67634 2.68058 2.58562 2.78164 2.53420 2.81655 2.81728 2.81644 2.81748 2.91127 2.07410 2.06828 2.91119 2.07399 2.06830 2.90664 2.06540 2.07157 2.06542 2.07167 2.63677 2.62658 2.63033 2.04248 2.65570 2.61294 2.62246 2.04533 2.86415 2.07448 2.05500 2.76479 2.06286 2.06047 2.27180 2.01539 1.98670 1.91394 2.18514 2.18385 2.10451 2.10640 2.06883 2.18371 1.89855 2.20091 2.18330 1.89838 2.20141 1.91412 1.90066 1.92054 1.93312 1.94280 1.85144 1.91394 1.90021 1.92075 1.93320 1.94323 1.85133 1.95316 1.91264 1.90096 1.92321 1.90360 1.86815 1.95281 1.91282 1.90094 1.92318 1.90395 1.86804 2.18198 2.24446 1.85674 2.18048 2.24547 1.85717 2.10606 2.10200 2.07507 2.10367 2.06138 2.11814 2.14136 2.06500 2.07602 2.07809 2.07573 2.12923 2.09429 2.07358 2.11452 2.06776 2.11189 2.10349 2.15335 2.11229 2.01705 1.97906 1.91925 1.86468 1.89152 1.89837 1.91012 1.97312 1.89407 1.87427 1.92986 1.91522 1.87388 3.13649 3.14288 3.14057 3.14397 -0.59060 2.59344 0.85740 -1.26327 2.94854 -3.13748 0.00122 -0.01894 3.11976 -3.13079 0.00000 0.03383 -3.11856 1.14010 -1.99056 -2.02803 1.12450 -2.83482 0.35047 0.21632 -2.88158 3.05211 -0.05606 -0.00095 -3.10912 -1.45137 0.69619 2.71676 1.60159 -2.53404 -0.51347 -0.01892 3.13694 3.12945 0.00212 -0.24086 1.87708 -2.38360 2.89280 -1.27245 0.75005 3.13645 -0.00212 0.00172 -3.13685 -0.24348 1.87418 -2.38677 2.88139 -1.28414 0.73810 3.12888 -0.00138 0.00174 -3.12852 0.75938 2.89820 -1.34666 -1.33891 0.79991 2.83823 2.88889 -1.25548 0.78285 0.76180 2.90047 -1.34444 -1.33588 0.80279 2.84107 2.89173 -1.25279 0.78549 -1.06711 3.08332 1.03738 3.08328 0.95053 -1.09541 1.03739 -1.09536 -3.14130 -3.13367 0.00881 -0.00285 3.13964 0.00743 3.13141 -3.12342 0.00056 -3.08697 0.01067 0.05371 -3.13184 -0.01515 3.08297 -3.11472 -0.01660 3.11777 -0.01297 -0.00623 -3.13697 3.11294 -0.03945 0.01431 -3.13808 2.63571 -1.51134 0.56389 -0.53845 1.59769 -2.61027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000719 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.354663e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3542 1.2124 1.2123 1.3649 1.4342 1.2254 1.4077 1.4068 1.4163 1.4185 1.3683 1.472 1.341 1.4905 1.4908 1.4904 1.4909 1.5406 1.0976 1.0945 1.5405 1.0975 1.0945 1.5381 1.093 1.0962 1.093 1.0963 1.3953 1.3899 1.3919 1.0808 1.4053 1.3827 1.3877 1.0823 1.5157 1.0978 1.0875 1.4631 1.0916 1.0904 1.2022 1.0665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 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 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 23 23 23 23 23 23 24 24 24 24 24 24 23 15 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 24 25 24 25 26 25 26 41 26 1 2 1 -1 -1 -2 179.71 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0762 179.9396 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 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 -33.8426 148.5907 49.1409 -72.3617 168.9543 -179.7674 0.0657 -1.0768 178.7563 -179.3751 0.0041 1.9331 -178.6878 65.3169 -114.0603 -116.1907 64.4321 -162.4298 20.0777 12.3977 -165.0947 174.8828 -3.1985 -0.0543 -178.1356 -83.1544 39.8933 155.6655 91.777 -145.1753 -29.4031 -1.0872 179.7323 179.3017 0.1212 -13.7958 107.5548 -136.5645 165.7485 -72.9009 42.9797 179.7066 -0.1185 0.1003 -179.7247 -13.9503 107.3821 -136.7514 165.0889 -73.5786 42.2879 179.2672 -0.081 0.0974 -179.2508 43.5074 166.0525 -77.1594 -76.717 45.8281 162.6162 165.5174 -71.9375 44.8506 43.6498 166.185 -77.0287 -76.5385 45.9968 162.783 165.6841 -71.7807 45.0056 -61.1422 176.6616 59.4358 176.6587 54.4626 -62.7633 59.4367 -62.7595 -179.9854 -179.5487 0.5023 -0.1621 179.8889 0.4291 179.4202 -178.959 0.0321 -176.8667 0.6105 3.0806 -179.4421 -0.8717 176.637 -178.46 -0.9514 178.6345 -0.7427 -0.3579 -179.735 178.3583 -2.2614 0.8208 -179.7989 150.9992 -86.6106 32.2922 -30.8706 91.5196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0441781241 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 0 339.21270319999974 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3.468151 6.277556 7.073633 6.825578 8.408921 8.302657 8.665014 5.108584 6.655441 5.032404 3.877802 4.020085 6.056266 5.275408 6.180032 4.148771 5.299189 2.660474 1.201016 0.000000 6.642464 3.299907 5.376786 9.289098 9.792225 4.170639 7.827504 2.113198 3.122823 1.095046 3.632912 2.173979 2.927774 3.024062 4.266975 5.400306 5.765357 7.107446 6.525259 7.988002 7.746171 9.057965 9.642430 7.418369 6.760755 6.394093 0.000000 6.074323 2.991984 5.508959 9.136954 10.012373 4.108582 8.073698 2.127353 3.285149 1.092643 3.937870 2.175950 3.473376 2.863716 4.351680 5.301325 5.914702 7.187418 6.175351 7.844661 7.411955 9.188925 9.534001 7.940752 7.247715 6.828258 1.746139 0.000000 5.245424 5.387979 3.323638 9.364507 11.198191 4.177315 8.944465 3.123620 2.114579 3.635975 1.094909 2.931913 2.174459 4.273119 3.035866 5.431700 6.524852 7.773368 5.871264 8.060328 7.220629 10.158238 10.289266 9.042387 9.042513 9.186280 4.416498 4.346651 0.000000 5.670736 5.498620 2.987931 9.162315 10.672913 4.107328 8.417968 3.282319 2.127037 3.935624 1.092648 3.473944 2.175221 4.345785 2.862751 5.299228 6.138923 7.400763 5.975444 7.875305 7.254663 9.710361 10.041625 8.318296 8.430685 8.680455 4.339805 4.906749 1.746325 0.000000 7.679072 5.260846 6.234577 11.126716 12.040687 5.682605 9.984667 3.392198 3.844560 2.155468 3.477633 1.090886 2.161274 4.750539 5.309123 7.057896 7.735092 9.100557 7.943640 9.788420 9.281024 11.218396 11.650378 9.694826 9.129808 8.792183 2.418580 2.581920 3.872036 4.306966 0.000000 6.396400 4.835863 5.281198 10.292017 11.678895 4.887865 9.558554 2.839858 3.061102 2.152811 2.767565 1.093811 2.153810 4.160601 4.422090 6.245630 7.176517 8.494515 6.888464 8.958521 8.250490 10.737436 10.955577 9.522917 9.094726 8.875659 3.052075 2.412036 2.745056 3.811056 1.751751 0.000000 7.393428 6.227340 5.266775 11.143623 12.437385 5.682348 10.230409 3.841719 3.393084 3.475772 2.155939 2.161149 1.090899 5.304729 4.753671 7.060174 7.890065 9.245910 7.806980 9.806242 9.168819 11.525294 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8.445601 3.294896 2.130189 3.953264 1.094499 3.493879 2.190504 4.364982 2.865122 5.330972 6.174012 7.433294 6.005964 7.912950 7.289563 9.745280 10.097044 8.334788 8.525426 8.856638 4.359582 4.923165 1.751472 0.000000 7.603412 5.293743 6.270494 11.214506 12.298591 5.720240 10.163802 3.411293 3.865008 2.167214 3.495978 1.092964 2.172767 4.776372 5.336613 7.109140 7.853317 9.222112 7.941565 9.856065 9.292917 11.413905 11.790233 9.961438 9.504080 9.279730 2.431555 2.600167 3.890264 4.331259 0.000000 6.292570 4.860660 5.306863 10.331158 11.884947 4.920643 9.691500 2.854315 3.074872 2.161045 2.777448 1.096226 2.160840 4.180725 4.442006 6.276859 7.265603 8.577102 6.859225 8.985370 8.225600 10.886728 11.057138 9.734987 9.448074 9.372137 3.062904 2.424305 2.751713 3.824516 1.760231 0.000000 7.360127 6.268946 5.294762 11.212737 12.586653 5.719626 10.338757 3.864843 3.411412 3.496231 2.167316 2.172745 1.092970 5.336086 4.776377 7.109051 7.975289 9.328584 7.823360 9.861388 9.192257 11.643719 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10.004975 8.809435 9.838360 9.358400 4.959943 0.000000 5.928410 6.463848 7.749284 2.082610 2.876710 6.378192 2.947912 8.385154 8.698561 9.510290 10.131600 10.816625 11.063567 6.920118 7.554548 5.053103 4.323929 3.108737 4.802471 2.722989 3.769843 2.133367 1.097770 4.262479 4.689391 5.321775 9.671054 9.401501 10.455329 10.356938 11.667395 10.930208 12.081749 11.110601 4.983420 4.081446 0.000000 6.724288 7.805561 8.277524 2.035462 2.563391 7.317217 3.287479 9.487462 9.604627 10.725948 10.959845 11.958307 12.012593 8.084081 8.317653 5.921114 5.128064 3.743495 5.587094 3.238253 4.376071 2.130823 1.087454 4.534387 5.366063 6.225981 10.871751 10.748183 11.282641 11.026464 12.856373 12.101718 13.001373 12.015179 5.791355 4.536314 1.783926 0.000000 6.172679 5.310732 5.644136 4.585511 3.709181 4.717514 2.092652 6.357582 6.444850 7.473880 7.631399 8.647059 8.395522 5.306086 5.481602 3.993949 2.711784 2.662184 4.914396 3.945476 4.919134 3.266772 4.492435 1.091620 2.110603 3.214683 7.239757 7.898068 8.364425 7.475565 9.400647 9.195593 9.399805 8.012915 2.272681 5.909708 5.035121 5.231301 0.000000 7.373520 6.552799 7.279422 4.593560 2.381350 6.243724 2.077190 7.934010 8.120761 8.993992 9.355859 10.253177 10.094964 6.762459 7.130745 5.330553 3.962794 3.353054 6.037406 4.436897 5.690857 2.521464 4.009000 1.090356 2.099186 3.204269 8.721949 9.308084 10.067831 9.228699 10.975172 10.787692 11.116511 9.704234 3.700294 6.560932 4.579259 4.505694 1.758156 0.000000 8.112723 5.016185 8.171528 6.918938 5.153201 6.238161 4.513718 6.894593 7.730761 7.327092 9.020970 8.804837 9.180586 5.815966 7.401513 5.929951 4.839450 5.060147 6.997067 6.299303 7.179455 5.132782 6.242081 3.731740 2.268690 1.066503 6.785954 7.328351 9.840721 9.274091 9.210726 9.435424 10.255152 8.734591 4.107638 8.161009 6.028145 7.071396 4.239779 4.228870 0.000000 C19H15FN2O4 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6002,-2.9301,-.7845;-1.3741,1.2153,-1.7261;-2.0807,-1.7553,1.6891;3.9904,-1.9375,-.2526;5.6449,1.1465,.3679;-1.3429,-.3754,-.0295;3.4241,.6431,.5504;-3.3852,.6336,-.4754;-3.5938,-.2403,.5203;-4.431,1.5011,-1.0878;-4.9016,-.4731,1.1961;-5.8275,1.0101,-.6609;-5.8802,.6609,.8361;-1.9474,.5818,-.8661;-2.3044,-.9152,.8441;.0195,-.7591,-.0793;1.0276,.1525,.2364;2.3661,-.225,.1775;.3744,-2.0488,-.4568;2.6866,-1.535,-.2176;1.6944,-2.4544,-.5279;4.708,.3863,.1532;4.9074,-.8993,-.6243;3.1489,1.8951,1.274;2.7648,2.9954,.3896;2.4443,3.8962,-.3391;-4.2674,2.5372,-.7648;-4.3259,1.5031,-2.1772;-5.2982,-1.4453,.8766;-4.7569,-.5457,2.2786;-6.5724,1.7744,-.8964;-6.0851,.1194,-1.2457;-6.8954,.3732,1.1209;-5.6228,1.5515,1.4213;.7375,1.1524,.5265;1.9527,-3.4617,-.8279;4.8069,-.6757,-1.6943;5.9078,-1.2767,-.4258;2.3669,1.7047,2.0114;4.0541,2.161,1.8207;2.1625,4.6951,-.9871; 0.4204405 0.1140441 0.0982789 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= 682 682 682 682 682 MxSgAt= 41 MxSgA2= 41. 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= 662 RedAO= T EigKep= 1.71D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.19D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 -2.07187550e+00 6.75857418e-01 7.32378573e-02 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 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010375819 -0.009925120 0.004315949 -0.008756138 0.009841676 0.011158982 -0.003010090 -0.013066448 -0.011228494 -0.007304913 -0.013563438 -0.001836753 -0.014205012 0.011659156 -0.002297123 -0.005519668 -0.001863416 0.000258143 -0.001180889 -0.001204615 -0.001925518 0.000425892 0.004428683 0.003085549 0.002804191 -0.003481202 -0.003165683 -0.000532742 0.002045279 0.002672578 0.000515289 -0.002102869 -0.002502698 0.004270131 0.001762355 0.002110403 0.004475168 0.000756816 -0.002455749 0.009115005 -0.001083535 -0.003534277 0.007025700 0.005836987 0.003436618 -0.003563617 0.000495862 -0.000684558 0.002263870 0.004900530 -0.001769923 0.003527016 -0.001815776 -0.000199314 -0.007442803 0.004354947 -0.002610631 0.008189444 0.000877391 0.002693114 -0.000792381 -0.005694415 0.000643464 0.005157549 -0.008056413 0.002845784 -0.009231453 0.004064884 0.003646598 0.002062307 0.007585086 -0.005418591 0.000444241 0.002365387 -0.000432385 -0.000119898 0.002823195 0.002258922 -0.000568907 0.001463800 -0.000852428 -0.000924457 -0.000000975 0.001311388 0.000326120 -0.001549867 0.000879480 -0.000863070 -0.000660681 -0.001249913 0.001174730 0.001248287 0.000234228 0.000009606 -0.001709838 0.000785337 0.001602159 -0.000446388 -0.000379838 -0.000938390 0.001382812 -0.000803405 0.000387790 -0.000379891 0.001011123 -0.000068506 0.000066025 0.000214340 0.001519702 0.000187690 0.000801464 -0.000006397 0.000325525 -0.000979870 0.000790883 -0.000818737 -0.000329552 -0.001702143 -0.000218633 0.000999102 0.000268863 -0.000830114 -0.000705862 0.014205012 0.004409922 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.65715960739 -1243.65716254395 -0.000002936556 -1243.65716253481 0.000000009135 -1243.65716257865 -0.000000043837 -1243.65716258006 -0.000000001412 -1243.65716258060 -0.000000000538 -1243.65716258061 -0.000000000005 -1243.65716258059 0.000000000012 -1243.65716258 8 1.238734357665e+03 -7.441341050858e+03 2.690791799803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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) PT53747.200S Thu Mar 9 21:24:55 2023 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 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.161069 -0.340188 -0.349903 -0.164591 -0.423272 0.528524 0.344011 0.633745 0.658583 -0.689559 -0.676043 -0.330097 -0.336696 -0.059096 -0.037308 -0.449011 0.058259 -0.302756 -0.073664 -0.443957 0.390843 0.151838 -0.228457 -1.167219 1.415154 -0.883625 0.198634 0.193531 0.200551 0.192367 0.163968 0.169351 0.164071 0.168530 0.183344 0.176159 0.220487 0.214019 0.244210 0.241403 0.204928 -0.00000 -24.70707 -19.17688 -19.13929 -19.13886 -19.12027 -14.38468 -14.37732 -10.31066 -10.31009 -10.30100 -10.27819 -10.26109 -10.24537 -10.24341 -10.24327 -10.23866 -10.20589 -10.20507 -10.20296 -10.19579 -10.18742 -10.17987 -10.17976 -10.17644 -10.16846 -10.16823 -1.24575 -1.10083 -1.09332 -1.07595 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2.82104 2.83071 2.83217 2.84329 2.85405 2.87182 2.87384 2.88084 2.88832 2.89395 2.91013 2.91349 2.91674 2.92614 2.93759 2.94223 2.94691 2.95131 2.96351 2.97506 2.98010 2.99561 3.00732 3.02091 3.03090 3.04922 3.08228 3.09155 3.09352 3.10566 3.12436 3.14332 3.16264 3.18362 3.19831 3.21093 3.25188 3.25824 3.28162 3.30909 3.32706 3.33496 3.34840 3.35499 3.35604 3.39753 3.40292 3.41218 3.42458 3.45303 3.47303 3.49094 3.51529 3.53712 3.54659 3.55193 3.57234 3.58442 3.62173 3.67144 3.73498 3.74129 3.77444 3.77743 3.80184 3.83122 3.83798 3.84587 3.85819 3.86155 3.88996 3.89942 3.92024 3.95498 3.96605 3.97437 4.00176 4.03674 4.07909 4.11576 4.13868 4.15582 4.16179 4.17063 4.20201 4.21894 4.23595 4.27075 4.31157 4.48503 4.85572 4.86139 4.88517 4.99533 5.03552 5.06685 5.07006 5.08348 5.09012 5.11065 5.21790 5.26136 5.29586 5.39034 5.74880 5.75525 5.80286 5.80863 6.35042 6.48651 6.77253 23.55979 23.56830 23.67559 23.83111 23.84175 23.85572 23.86378 23.88639 23.91425 23.92148 23.93036 23.93253 23.94989 23.95730 24.02197 24.08470 24.16307 24.20235 25.13495 35.56578 35.59567 49.93784 50.00039 50.01356 50.06835 66.80689 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 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.159736 -0.344351 -0.345896 -0.173553 -0.423065 0.559139 0.345997 0.615975 0.672015 -0.690259 -0.696286 -0.329511 -0.332560 0.002456 -0.049991 -0.438969 0.075061 -0.281442 -0.084801 -0.468311 0.297411 0.144100 -0.224053 -1.205147 1.393495 -0.812496 0.199914 0.194275 0.201800 0.193235 0.165471 0.170337 0.165437 0.169093 0.187971 0.179645 0.224058 0.215587 0.242836 0.240142 0.204974 -0.00000 -2.12380461e+00 7.18114859e-01 1.81098592e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3982 1.8253 0.0460 5.6986 -138.9449 -153.5866 -151.8614 -19.6462 -3.3763 8.9260 9.1861 -5.4557 -3.7304 -19.6462 -3.3763 8.9260 -330.9714 17.4068 1.2230 -4.2215 -67.5883 -34.4859 27.3428 5.8563 -26.4267 -2.2470 -11252.4859 -2353.1163 -792.5432 -644.5780 -208.3110 -57.4685 -63.6975 19.1282 52.3540 -2371.2406 -1882.3658 -557.1186 23.3671 -18.5873 3.0182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1243.6571626 5.851E-9 8.593E-6 7.0373085,-4.3346841,-2.7026244,14.513064,-2.635499,-6.6107525 C01 [X(C19H15F1N2O4)] 2.1288757 0.7028285 -0.021985 0.000011330 -0.000011173 -0.000004026 0.000005946 -0.000006141 -0.000001827 0.000005258 0.000011805 0.000004444 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6361,-2.8935,.8168;1.4396,1.2513,1.7362;2.1248,-1.7425,-1.6631;-3.9473,-1.871,.2796;-5.5798,1.2213,-.3572;1.397,-.3482,.0481;-3.3627,.7012,-.5371;3.4465,.6485,.4886;3.6487,-.2321,-.5024;4.4985,1.5118,1.0963;4.9548,-.4779,-1.177;5.8913,1.0086,.672;5.9414,.651,-.8232;2.0084,.6091,.8795;2.3545,-.8996,-.8226;.0318,-.7219,.1;-.9697,.1951,-.2206;-2.3108,-.1725,-.1596;-.3322,-2.0071,.4844;-2.6407,-1.4781,.2425;-1.6551,-2.4028,.5576;-4.6484,.4557,-.1386;-4.8569,-.8244,.6458;-3.0786,1.9472,-1.2674;-2.6866,3.0495,-.3889;-2.3596,3.9519,.335;4.3422,2.5473,.7677;4.3934,1.5203,2.1857;5.3444,-1.4512,-.8524;4.8095,-.5552,-2.2591;6.6417,1.7688,.9034;6.1427,.1192,1.2615;6.9546,.3545,-1.1064;5.6904,1.5403,-1.413;-.6725,1.1914,-.516;-1.9206,-3.4066,.863;-4.7547,-.5958,1.7146;-5.8599,-1.1957,.4493;-2.298,1.7473,-2.0038;-3.9819,2.2168,-1.8155;-2.0721,4.7522,.9787; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization flumioxazin CONF2 octanol EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6361,-2.8935,.8168;1.4396,1.2513,1.7362;2.1248,-1.7425,-1.6631;-3.9473,-1.871,.2796;-5.5798,1.2213,-.3572;1.397,-.3482,.0481;-3.3627,.7012,-.5371;3.4465,.6485,.4885;3.6487,-.2321,-.5024;4.4985,1.5118,1.0963;4.9548,-.4779,-1.177;5.8913,1.0086,.672;5.9414,.651,-.8232;2.0084,.6091,.8795;2.3545,-.8996,-.8226;.0318,-.7219,.1;-.9698,.1951,-.2206;-2.3108,-.1725,-.1596;-.3322,-2.0071,.4844;-2.6407,-1.4781,.2425;-1.6551,-2.4028,.5576;-4.6484,.4557,-.1386;-4.8569,-.8244,.6458;-3.0786,1.9472,-1.2674;-2.6866,3.0495,-.3889;-2.3596,3.9519,.335;4.3422,2.5473,.7677;4.3934,1.5203,2.1857;5.3444,-1.4512,-.8524;4.8095,-.5552,-2.2591;6.6417,1.7688,.9034;6.1427,.1192,1.2615;6.9546,.3545,-1.1064;5.6904,1.5403,-1.413;-.6725,1.1914,-.516;-1.9206,-3.4066,.863;-4.7547,-.5958,1.7146;-5.8599,-1.1957,.4493;-2.298,1.7473,-2.0038;-3.9819,2.2168,-1.8155;-2.0721,4.7522,.9787; Optimization flumioxazin 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 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3542 1.2124 1.2123 1.3649 1.4342 1.2254 1.4077 1.4068 1.4163 1.4185 1.3683 1.472 1.341 1.4905 1.4908 1.4904 1.4909 1.5406 1.0976 1.0945 1.5405 1.0975 1.0945 1.5381 1.093 1.0962 1.093 1.0963 1.3953 1.3899 1.3919 1.0808 1.4053 1.3827 1.3877 1.0823 1.5157 1.0978 1.0875 1.4631 1.0916 1.0904 1.2022 1.0665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 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 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 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 113.8271 109.6601 125.2009 125.1248 120.5794 120.6881 118.5358 125.1175 108.7787 126.1026 125.0943 108.7693 126.1308 109.6709 108.8998 110.0381 110.7605 111.3135 106.0799 109.6596 108.8748 110.05 110.7642 111.339 106.0745 111.9082 109.5854 108.9167 110.1917 109.068 107.0383 111.8869 109.5957 108.9158 110.1896 109.0887 107.0323 125.0175 128.5989 106.3833 124.9314 128.6568 106.4084 120.6691 120.4327 118.8954 120.5293 118.1096 121.361 122.6902 118.315 118.9483 119.0671 118.9314 121.994 119.9931 118.8088 121.1523 118.4745 121.002 120.5205 123.3772 121.0297 115.5649 113.389 109.9662 106.8392 108.3742 108.7694 109.4429 113.0521 108.5224 107.3866 110.5734 109.7316 107.368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 24 25 24 25 25 26 25 26 26 41 26 41 1 2 1 2 -1 -1 -2 -2 179.71 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0762 179.9396 180.1393 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 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 38 -33.8426 148.5907 49.1409 -72.3617 168.9543 -179.7674 0.0657 -1.0768 178.7563 -179.3751 0.0041 1.9331 -178.6878 65.3169 -114.0603 -116.1907 64.4321 -162.4298 20.0777 12.3977 -165.0947 174.8828 -3.1985 -0.0543 -178.1356 -83.1544 39.8933 155.6655 91.777 -145.1753 -29.4031 -1.0872 179.7323 179.3017 0.1212 -13.7958 107.5548 -136.5645 165.7485 -72.9009 42.9797 179.7066 -0.1185 0.1003 -179.7247 -13.9503 107.3821 -136.7514 165.0889 -73.5786 42.2879 179.2672 -0.081 0.0974 -179.2508 43.5074 166.0525 -77.1594 -76.717 45.8281 162.6162 165.5174 -71.9375 44.8506 43.6498 166.185 -77.0287 -76.5385 45.9968 162.783 165.6841 -71.7807 45.0056 -61.1422 176.6616 59.4358 176.6587 54.4626 -62.7633 59.4367 -62.7595 -179.9854 -179.5487 0.5023 -0.1621 179.8889 0.4291 179.4202 -178.959 0.0321 -176.8667 0.6105 3.0806 -179.4421 -0.8717 176.637 -178.46 -0.9514 178.6345 -0.7427 -0.3579 -179.735 178.3583 -2.2614 0.8208 -179.7989 150.9992 -86.6106 32.2922 -30.8706 91.5196 -149.5776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00234 0.00344 0.00364 0.00417 0.00429 0.00717 0.00754 0.00810 0.01068 0.01243 0.01317 0.01539 0.01661 0.01717 0.01870 0.02138 0.02306 0.02344 0.02499 0.02551 0.02758 0.03264 0.03417 0.03832 0.03886 0.03994 0.04042 0.04222 0.04312 0.04446 0.04520 0.04676 0.05481 0.05493 0.06029 0.06391 0.06483 0.06825 0.06975 0.07170 0.07596 0.07974 0.08212 0.08473 0.09655 0.09830 0.10183 0.10298 0.10350 0.11120 0.12336 0.13324 0.13643 0.15721 0.16830 0.17194 0.17603 0.17796 0.18348 0.18551 0.19014 0.20357 0.20561 0.20689 0.20904 0.21244 0.21482 0.21797 0.22027 0.22648 0.22851 0.24153 0.24627 0.25161 0.25279 0.25497 0.26087 0.29535 0.29884 0.30107 0.30699 0.30993 0.31223 0.31638 0.32260 0.32293 0.32494 0.32619 0.32853 0.33122 0.33438 0.33511 0.33536 0.33646 0.33756 0.34029 0.34290 0.35180 0.35338 0.36395 0.36771 0.37497 0.39446 0.39605 0.40328 0.42645 0.43718 0.45654 0.47481 0.49187 0.49976 0.52231 0.77069 0.80294 0.83033 1.08709 Angle between quadratic step and forces= 74.64 degrees. 1 2 0.00023975 0.00000004 0.00000003 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 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 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 2.55900 2.29104 2.29097 2.57938 2.71025 2.31567 2.66008 2.65850 2.67639 2.68059 2.58569 2.78160 2.53420 2.81655 2.81728 2.81644 2.81746 2.91128 2.07410 2.06828 2.91120 2.07399 2.06830 2.90664 2.06540 2.07157 2.06541 2.07167 2.63675 2.62658 2.63032 2.04248 2.65572 2.61295 2.62243 2.04533 2.86417 2.07448 2.05499 2.76478 2.06286 2.06047 2.27181 2.01540 1.98666 1.91393 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0.00008 0.00002 -0.00001 0.00009 0.00010 0.00009 0.00013 0.00014 0.00012 0.00014 0.00014 0.00013 -0.00008 -0.00005 -0.00008 -0.00009 -0.00005 -0.00009 -0.00005 -0.00002 -0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00000 0.00004 0.00008 0.00007 -0.00001 -0.00002 -0.00010 -0.00011 -0.00001 -0.00002 -0.00006 0.00004 -0.00005 0.00005 0.00005 0.00006 -0.00006 -0.00004 0.00001 -0.00000 0.00002 0.00001 0.00003 0.00004 0.00001 0.00002 0.00056 0.00063 0.00057 0.00062 0.00069 0.00063 2.55906 2.29103 2.29095 2.57932 2.71030 2.31570 2.66009 2.65850 2.67635 2.68060 2.58559 2.78164 2.53420 2.81655 2.81730 2.81643 2.81749 2.91127 2.07411 2.06828 2.91119 2.07399 2.06831 2.90663 2.06541 2.07157 2.06542 2.07168 2.63676 2.62659 2.63033 2.04248 2.65570 2.61292 2.62248 2.04533 2.86415 2.07448 2.05500 2.76478 2.06286 2.06047 2.27180 2.01539 1.98678 1.91394 2.18512 2.18387 2.10451 2.10641 2.06882 2.18371 1.89855 2.20091 2.18330 1.89838 2.20141 1.91411 1.90065 1.92055 1.93310 1.94282 1.85144 1.91395 1.90021 1.92075 1.93321 1.94322 1.85132 1.95315 1.91264 1.90097 1.92321 1.90361 1.86815 1.95281 1.91281 1.90094 1.92318 1.90394 1.86803 2.18198 2.24446 1.85674 2.18048 2.24548 1.85717 2.10607 2.10201 2.07506 2.10368 2.06138 2.11813 2.14135 2.06500 2.07603 2.07809 2.07573 2.12923 2.09434 2.07356 2.11449 2.06778 2.11189 2.10347 2.15336 2.11223 2.01710 1.97913 1.91925 1.86466 1.89151 1.89833 1.91010 1.97313 1.89406 1.87427 1.92986 1.91524 1.87388 3.13651 3.14287 3.14056 3.14397 -0.59039 2.59366 0.85705 -1.26366 2.94817 -3.13741 0.00126 -0.01902 3.11965 -3.13083 -0.00005 0.03395 -3.11845 1.14027 -1.99037 -2.02805 1.12451 -2.83485 0.35040 0.21634 -2.88159 3.05203 -0.05613 -0.00107 -3.10924 -1.45143 0.69613 2.71668 1.60158 -2.53405 -0.51350 -0.01890 3.13691 3.12948 0.00211 -0.24093 1.87699 -2.38370 2.89271 -1.27256 0.74994 3.13640 -0.00213 0.00168 -3.13685 -0.24343 1.87424 -2.38672 2.88150 -1.28402 0.73820 3.12891 -0.00133 0.00172 -3.12852 0.75944 2.89826 -1.34660 -1.33883 0.79999 2.83831 2.88896 -1.25540 0.78292 0.76175 2.90043 -1.34449 -1.33593 0.80274 2.84101 2.89168 -1.25283 0.78544 -1.06712 3.08331 1.03738 3.08328 0.95052 -1.09541 1.03739 -1.09537 -3.14130 -3.13364 0.00883 -0.00284 3.13963 0.00739 3.13136 -3.12343 0.00054 -3.08697 0.01070 0.05372 -3.13180 -0.01517 3.08296 -3.11477 -0.01664 3.11777 -0.01297 -0.00622 -3.13696 3.11297 -0.03943 0.01433 -3.13806 2.63600 -1.51101 0.56418 -0.53817 1.59800 -2.60999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001111 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.658232e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3542 1.2124 1.2123 1.3649 1.4342 1.2254 1.4077 1.4068 1.4163 1.4185 1.3683 1.472 1.341 1.4905 1.4908 1.4904 1.4909 1.5406 1.0976 1.0945 1.5405 1.0975 1.0945 1.5381 1.093 1.0962 1.093 1.0963 1.3953 1.3899 1.3919 1.0808 1.4053 1.3827 1.3877 1.0823 1.5157 1.0978 1.0875 1.4631 1.0916 1.0904 1.2022 1.0665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 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 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 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 113.8271 109.6601 125.2009 125.1248 120.5794 120.6881 118.5358 125.1175 108.7787 126.1026 125.0943 108.7693 126.1308 109.6709 108.8998 110.0381 110.7605 111.3135 106.0799 109.6596 108.8748 110.05 110.7642 111.339 106.0745 111.9082 109.5854 108.9167 110.1917 109.068 107.0383 111.8869 109.5957 108.9158 110.1896 109.0887 107.0323 125.0175 128.5989 106.3833 124.9314 128.6568 106.4084 120.6691 120.4327 118.8954 120.5293 118.1096 121.361 122.6902 118.315 118.9483 119.0671 118.9314 121.994 119.9931 118.8088 121.1523 118.4745 121.002 120.5205 123.3772 121.0297 115.5649 113.389 109.9662 106.8392 108.3742 108.7694 109.4429 113.0521 108.5224 107.3866 110.5734 109.7316 107.368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 24 25 24 25 26 25 26 41 26 1 2 1 -1 -1 -2 179.71 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0762 179.9396 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 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 -33.8426 148.5907 49.1409 -72.3617 168.9543 -179.7674 0.0657 -1.0768 178.7563 -179.3751 0.0041 1.9331 -178.6878 65.3169 -114.0603 -116.1907 64.4321 -162.4298 20.0777 12.3977 -165.0947 174.8828 -3.1985 -0.0543 -178.1356 -83.1544 39.8933 155.6655 91.777 -145.1753 -29.4031 -1.0872 179.7323 179.3017 0.1212 -13.7958 107.5548 -136.5645 165.7485 -72.9009 42.9797 179.7066 -0.1185 0.1003 -179.7247 -13.9503 107.3821 -136.7514 165.0889 -73.5786 42.2879 179.2672 -0.081 0.0974 -179.2508 43.5074 166.0525 -77.1594 -76.717 45.8281 162.6162 165.5174 -71.9375 44.8506 43.6498 166.185 -77.0287 -76.5385 45.9968 162.783 165.6841 -71.7807 45.0056 -61.1422 176.6616 59.4358 176.6587 54.4626 -62.7633 59.4367 -62.7595 -179.9854 -179.5487 0.5023 -0.1621 179.8889 0.4291 179.4202 -178.959 0.0321 -176.8667 0.6105 3.0806 -179.4421 -0.8717 176.637 -178.46 -0.9514 178.6345 -0.7427 -0.3579 -179.735 178.3583 -2.2614 0.8208 -179.7989 150.9992 -86.6106 32.2922 -30.8706 91.5196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2268.1956715720 41 41 41 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 -0.0435498088 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.320856 0.000000 3.113013 4.581219 0.000000 4.726669 6.394445 6.376608 0.000000 7.546354 7.324990 8.357660 3.554359 0.000000 2.765477 2.325922 2.324225 5.561792 7.162626 0.000000 5.544772 5.341546 6.111591 2.761366 2.284444 4.908941 0.000000 4.533359 2.438780 3.477534 7.814059 9.083913 2.321201 6.886150 0.000000 4.230725 3.477388 2.439418 7.810065 9.343406 2.320997 7.073297 1.341038 0.000000 5.865381 3.135944 4.882562 9.134646 10.186711 3.765366 8.069855 1.490452 2.513845 0.000000 5.334906 4.881963 3.137551 9.127405 10.702185 3.765085 8.424920 2.513529 1.490394 3.055379 0.000000 6.547106 4.583624 5.216134 10.258900 11.519202 4.736003 9.337715 2.478042 2.819220 1.540581 2.550631 0.000000 6.587846 5.213198 4.582726 10.264713 11.544770 4.733935 9.308635 2.818769 2.477791 2.550984 1.540542 1.538126 0.000000 3.762276 1.212367 3.465320 6.479245 7.712647 1.407656 5.555465 1.490842 2.303949 2.657563 3.753971 3.908996 4.286038 0.000000 3.101002 3.465673 1.212328 6.470853 8.226114 1.406817 5.943939 2.303894 1.490936 3.754140 2.657928 4.287639 3.907722 2.300683 0.000000 2.365273 2.924449 2.920722 4.145635 5.956170 1.416283 3.735468 3.699824 3.699272 5.092450 5.091717 6.136414 6.136831 2.507150 2.505543 0.000000 3.632370 3.278627 3.925735 3.658545 4.724883 2.443096 2.466235 4.495715 4.646734 5.776624 6.038843 6.966562 6.952381 3.201677 3.551301 1.395306 0.000000 4.128116 4.436994 4.939668 2.399144 3.559218 3.717767 1.418507 5.851567 5.969707 7.126082 7.342857 8.328406 8.319787 4.510670 4.768031 2.420207 1.391903 0.000000 1.354166 3.914471 3.273917 3.623454 6.218398 2.435563 4.190676 4.618475 4.468996 6.007699 5.748969 6.918222 6.937853 3.532489 3.186427 1.389925 2.398546 2.774053 0.000000 3.615280 5.131178 5.139154 1.364947 4.035489 4.197224 2.424512 6.452605 6.454741 7.786902 7.791410 8.897367 8.906261 5.135700 5.140164 2.781076 2.409559 1.405344 2.380624 0.000000 2.357388 4.931331 4.433371 2.369482 5.419871 3.714218 3.707953 5.944792 5.827986 7.313018 7.099566 8.282425 8.302959 4.753464 4.499050 2.424936 2.797185 2.432811 1.382714 1.387732 0.000000 6.328923 6.419610 7.282319 2.465760 1.225398 6.101427 1.368289 8.121420 8.333513 9.290084 9.704156 10.585313 10.613745 6.735913 7.165600 4.832002 3.688776 2.420579 5.008271 2.813469 4.197091 0.000000 5.872260 6.718862 7.410670 1.434204 2.390311 6.300367 2.441164 8.434462 8.603179 9.653178 9.985569 10.903449 10.997227 7.017208 7.359813 4.920181 4.110946 2.748811 4.679512 2.345567 3.570862 1.515651 0.000000 6.447904 5.469969 6.391112 4.210351 2.758835 5.199119 1.471959 6.880942 7.112804 7.949181 8.391962 9.225128 9.123565 5.681349 6.149940 4.320795 2.934833 2.511989 5.123306 3.768881 4.927469 2.441956 3.808451 0.000000 6.914675 4.977441 6.909125 5.123300 3.422595 5.330186 2.448212 6.644476 7.135656 7.496336 8.453023 8.880951 8.965696 5.441237 6.418430 4.674657 3.335179 3.251950 5.645772 4.571646 5.629164 3.261827 4.559381 1.463060 0.000000 7.487678 4.867304 7.518542 6.035750 4.278420 5.717110 3.511956 6.681830 7.369341 7.318938 8.683865 8.766693 9.008030 5.527230 6.862965 5.255359 4.043992 4.154239 6.296191 5.438035 6.397494 4.205525 5.398678 2.665241 1.202190 0.000000 6.583294 3.323077 5.406327 9.406155 10.073230 4.192443 8.029664 2.117987 3.133605 1.097568 3.648195 2.185580 2.946936 3.035810 4.284981 5.450955 5.892907 7.247085 6.532433 8.077131 7.779115 9.275078 9.798291 7.718204 7.140960 6.861066 0.000000 5.955943 2.999936 5.532298 9.203383 10.296678 4.127924 8.260846 2.130082 3.294220 1.094487 3.951735 2.190211 3.493625 2.867939 4.366129 5.329293 6.025788 7.301602 6.137483 7.889555 7.390924 9.396300 9.666316 8.242461 7.687212 7.412222 1.751574 0.000000 5.199507 5.408517 3.332905 9.369858 11.257301 4.196434 8.974722 3.131926 2.117571 3.645897 1.097507 2.945050 2.185547 4.286447 3.040493 5.446340 6.555795 7.792199 5.858343 8.059868 7.203229 10.198156 10.329805 9.092289 9.217810 9.484495 4.429150 4.354832 0.000000 5.687329 5.530134 2.995407 9.211851 10.710333 4.124520 8.445601 3.294896 2.130189 3.953264 1.094499 3.493879 2.190504 4.364982 2.865122 5.330972 6.174012 7.433294 6.005964 7.912950 7.289563 9.745280 10.097044 8.334788 8.525426 8.856638 4.359582 4.923165 1.751472 0.000000 7.603412 5.293743 6.270494 11.214506 12.298591 5.720240 10.163802 3.411293 3.865008 2.167214 3.495978 1.092964 2.172767 4.776372 5.336613 7.109140 7.853317 9.222112 7.941565 9.856065 9.292917 11.413905 11.790233 9.961438 9.504080 9.279730 2.431555 2.600167 3.890264 4.331259 0.000000 6.292570 4.860660 5.306863 10.331158 11.884947 4.920643 9.691500 2.854315 3.074872 2.161045 2.777448 1.096226 2.160840 4.180725 4.442006 6.276859 7.265603 8.577102 6.859225 8.985370 8.225600 10.886728 11.057138 9.734987 9.448074 9.372137 3.062904 2.424305 2.751713 3.824516 1.760231 0.000000 7.360127 6.268946 5.294762 11.212737 12.586653 5.719626 10.338757 3.864843 3.411412 3.496231 2.167316 2.172745 1.092970 5.336086 4.776377 7.109051 7.975289 9.328584 7.823360 9.861388 9.192257 11.643719 11.998804 10.160137 10.036405 10.088260 3.891678 4.330875 2.432638 2.599593 2.477353 2.514246 0.000000 7.083550 5.298193 4.853141 10.362809 11.324049 4.912783 9.133962 3.073544 2.852934 2.778208 2.161039 2.161147 1.096281 4.436288 4.174890 6.279042 6.898490 8.277973 7.242646 9.014339 8.566635 10.473366 11.003461 8.779681 8.573207 8.583361 2.754543 3.825402 3.063194 2.425523 2.514636 3.062270 1.760212 0.000000 4.491609 3.088213 4.212823 4.553668 4.910007 2.640301 2.734566 4.274300 4.549617 5.425959 5.906695 6.672963 6.643048 3.077918 3.691725 2.129833 1.080834 2.161360 3.368472 3.402227 3.877638 4.061003 4.787748 2.631649 2.743261 3.345349 5.351028 5.750742 6.580220 6.011727 7.473015 7.124288 7.695502 6.435247 0.000000 2.608061 5.809389 5.051306 2.608838 6.024713 4.585155 4.573186 6.737151 6.554304 8.090091 7.746581 8.975324 9.006615 5.618042 5.234806 3.406132 3.879522 3.414315 2.150590 2.150080 1.082344 4.833380 3.916286 5.877385 6.620860 7.390487 8.641797 8.117325 7.716656 7.948081 10.004975 8.809435 9.838360 9.358400 4.959943 0.000000 5.928410 6.463848 7.749284 2.082610 2.876710 6.378192 2.947912 8.385154 8.698561 9.510290 10.131600 10.816625 11.063567 6.920118 7.554548 5.053103 4.323929 3.108737 4.802471 2.722989 3.769843 2.133367 1.097770 4.262479 4.689391 5.321775 9.671054 9.401501 10.455329 10.356938 11.667395 10.930208 12.081749 11.110601 4.983420 4.081446 0.000000 6.724288 7.805561 8.277524 2.035462 2.563391 7.317217 3.287479 9.487462 9.604627 10.725948 10.959845 11.958307 12.012593 8.084081 8.317653 5.921114 5.128064 3.743495 5.587094 3.238253 4.376071 2.130823 1.087454 4.534387 5.366063 6.225981 10.871751 10.748183 11.282641 11.026464 12.856373 12.101718 13.001373 12.015179 5.791355 4.536314 1.783926 0.000000 6.172679 5.310732 5.644136 4.585511 3.709181 4.717514 2.092652 6.357582 6.444850 7.473880 7.631399 8.647059 8.395522 5.306086 5.481602 3.993949 2.711784 2.662184 4.914396 3.945476 4.919134 3.266772 4.492435 1.091620 2.110603 3.214683 7.239757 7.898068 8.364425 7.475565 9.400647 9.195593 9.399805 8.012915 2.272681 5.909708 5.035121 5.231301 0.000000 7.373520 6.552799 7.279422 4.593560 2.381350 6.243724 2.077190 7.934010 8.120761 8.993992 9.355859 10.253177 10.094964 6.762459 7.130745 5.330553 3.962794 3.353054 6.037406 4.436897 5.690857 2.521464 4.009000 1.090356 2.099186 3.204269 8.721949 9.308084 10.067831 9.228699 10.975172 10.787692 11.116511 9.704234 3.700294 6.560932 4.579259 4.505694 1.758156 0.000000 8.112723 5.016185 8.171528 6.918938 5.153201 6.238161 4.513718 6.894593 7.730761 7.327092 9.020970 8.804837 9.180586 5.815966 7.401513 5.929951 4.839450 5.060147 6.997067 6.299303 7.179455 5.132782 6.242081 3.731740 2.268690 1.066503 6.785954 7.328351 9.840721 9.274091 9.210726 9.435424 10.255152 8.734591 4.107638 8.161009 6.028145 7.071396 4.239779 4.228870 0.000000 C19H15FN2O4 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6002,-2.9301,-.7845;-1.3741,1.2153,-1.7261;-2.0807,-1.7553,1.6891;3.9904,-1.9375,-.2526;5.6449,1.1465,.3679;-1.3429,-.3754,-.0295;3.4241,.6431,.5504;-3.3852,.6336,-.4754;-3.5938,-.2403,.5203;-4.431,1.5011,-1.0878;-4.9016,-.4731,1.1961;-5.8275,1.0101,-.6609;-5.8802,.6609,.8361;-1.9474,.5818,-.8661;-2.3044,-.9152,.8441;.0195,-.7591,-.0793;1.0276,.1525,.2364;2.3661,-.225,.1775;.3744,-2.0488,-.4568;2.6866,-1.535,-.2176;1.6944,-2.4544,-.5279;4.708,.3863,.1532;4.9074,-.8993,-.6243;3.1489,1.8951,1.274;2.7648,2.9954,.3896;2.4443,3.8962,-.3391;-4.2674,2.5372,-.7648;-4.3259,1.5031,-2.1772;-5.2982,-1.4453,.8766;-4.7569,-.5457,2.2786;-6.5724,1.7744,-.8964;-6.0851,.1194,-1.2457;-6.8954,.3732,1.1209;-5.6228,1.5515,1.4213;.7375,1.1524,.5265;1.9527,-3.4617,-.8279;4.8069,-.6757,-1.6943;5.9078,-1.2767,-.4258;2.3669,1.7047,2.0114;4.0541,2.161,1.8207;2.1625,4.6951,-.9871; 0.4204405 0.1140441 0.0982789 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= 662 RedAO= T EigKep= 1.71D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.19D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.65716258066 -1243.65716258067 -0.000000000009 -1243.65716258 2 1.238734355795e+03 -7.441341049380e+03 2.690791800196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12723 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= 740000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.21D-14 1.00D-09 XBig12= 2.91D+02 8.28D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.21D-14 1.00D-09 XBig12= 6.24D+01 1.13D+00. 123 vectors produced by pass 2 Test12= 5.21D-14 1.00D-09 XBig12= 7.67D-01 8.50D-02. 123 vectors produced by pass 3 Test12= 5.21D-14 1.00D-09 XBig12= 3.36D-03 5.75D-03. 123 vectors produced by pass 4 Test12= 5.21D-14 1.00D-09 XBig12= 8.92D-06 1.82D-04. 115 vectors produced by pass 5 Test12= 5.21D-14 1.00D-09 XBig12= 1.61D-08 7.03D-06. 57 vectors produced by pass 6 Test12= 5.21D-14 1.00D-09 XBig12= 2.62D-11 3.61D-07. 3 vectors produced by pass 7 Test12= 5.21D-14 1.00D-09 XBig12= 3.68D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 790 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.279 1.789 330.677 -8.202 -32.016 259.420 407.728 9.301 385.628 -6.383 -50.068 312.334 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48823.700S Thu Mar 9 23:06:48 2023 -24.70707 -19.17688 -19.13929 -19.13886 -19.12027 -14.38468 -14.37732 -10.31066 -10.31009 -10.30100 -10.27819 -10.26109 -10.24537 -10.24341 -10.24327 -10.23866 -10.20589 -10.20507 -10.20296 -10.19579 -10.18742 -10.17987 -10.17976 -10.17644 -10.16846 -10.16823 -1.24575 -1.10083 -1.09332 -1.07595 -1.06817 -0.98431 -0.97882 -0.89104 -0.86161 -0.80556 -0.80380 -0.77757 -0.76806 -0.76310 -0.74415 -0.71127 -0.67607 -0.66981 -0.65845 -0.64462 -0.61362 -0.60633 -0.58697 -0.57040 -0.55412 -0.55174 -0.54233 -0.53180 -0.51916 -0.51082 -0.49641 -0.49292 -0.48876 -0.48553 -0.48011 -0.47176 -0.46615 -0.45817 -0.45550 -0.45071 -0.44222 -0.43919 -0.43584 -0.42693 -0.42258 -0.41968 -0.41344 -0.40767 -0.40525 -0.39558 -0.38784 -0.36865 -0.34891 -0.33952 -0.33738 -0.33272 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2.08021 2.09404 2.09576 2.10871 2.13028 2.13701 2.13854 2.16047 2.16877 2.17452 2.19096 2.19882 2.22089 2.22777 2.23724 2.24886 2.25705 2.26513 2.27725 2.30749 2.31475 2.33280 2.34230 2.34614 2.36465 2.38024 2.39578 2.40929 2.44004 2.45095 2.45754 2.47770 2.50321 2.50678 2.50970 2.53955 2.54981 2.55182 2.56325 2.58345 2.59213 2.59781 2.62818 2.63573 2.64809 2.65664 2.66732 2.67561 2.68598 2.69197 2.69265 2.70088 2.70463 2.71452 2.72268 2.72844 2.73549 2.74887 2.76027 2.76974 2.77469 2.78459 2.79017 2.79653 2.80924 2.81626 2.82104 2.83071 2.83217 2.84329 2.85405 2.87182 2.87384 2.88084 2.88832 2.89395 2.91013 2.91349 2.91674 2.92614 2.93759 2.94223 2.94691 2.95131 2.96351 2.97506 2.98010 2.99561 3.00732 3.02091 3.03090 3.04922 3.08228 3.09155 3.09352 3.10566 3.12436 3.14332 3.16264 3.18362 3.19831 3.21093 3.25188 3.25824 3.28162 3.30909 3.32706 3.33496 3.34840 3.35499 3.35604 3.39753 3.40292 3.41218 3.42458 3.45303 3.47303 3.49094 3.51529 3.53712 3.54659 3.55193 3.57234 3.58442 3.62173 3.67144 3.73498 3.74129 3.77444 3.77743 3.80184 3.83122 3.83798 3.84587 3.85819 3.86155 3.88996 3.89942 3.92024 3.95498 3.96605 3.97437 4.00176 4.03674 4.07909 4.11576 4.13868 4.15582 4.16179 4.17063 4.20201 4.21894 4.23595 4.27075 4.31157 4.48503 4.85572 4.86139 4.88517 4.99533 5.03552 5.06685 5.07006 5.08348 5.09012 5.11065 5.21790 5.26136 5.29586 5.39034 5.74880 5.75525 5.80286 5.80863 6.35042 6.48651 6.77253 23.55979 23.56830 23.67559 23.83111 23.84175 23.85572 23.86378 23.88639 23.91425 23.92148 23.93036 23.93253 23.94989 23.95730 24.02197 24.08470 24.16307 24.20235 25.13495 35.56578 35.59567 49.93784 50.00039 50.01356 50.06835 66.80689 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 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.159736 -0.344351 -0.345895 -0.173553 -0.423065 0.559139 0.345997 0.615975 0.672015 -0.690259 -0.696286 -0.329511 -0.332560 0.002456 -0.049991 -0.438969 0.075061 -0.281442 -0.084801 -0.468311 0.297411 0.144101 -0.224053 -1.205147 1.393496 -0.812497 0.199914 0.194275 0.201800 0.193235 0.165471 0.170337 0.165437 0.169093 0.187971 0.179645 0.224058 0.215587 0.242836 0.240142 0.204974 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O O O N N C C C C C C C C C C C C C C C C C C C -0.159736 -0.344351 -0.345895 -0.173553 -0.423065 0.559139 0.345997 0.615975 0.672015 -0.296070 -0.301251 0.006297 0.001970 0.002456 -0.049991 -0.438969 0.263032 -0.281442 -0.084801 -0.468311 0.477056 0.144101 0.215592 -0.722169 1.393496 -0.607523 -0.00000 -2.12380414e+00 7.18114215e-01 1.81109924e-02 4.00278730e+02 1.78855942e+00 3.30676536e+02 -8.20197724e+00 -3.20156047e+01 2.59419663e+02 -7.6051 -3.7045 -0.0009 0.0005 0.0007 5.3804 17.2835 24.1541 32.8448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0455 24.1426 32.8344 46.2167 68.8693 78.6286 94.7144 115.3453 116.9610 124.8854 154.6408 183.8718 205.4282 236.6999 238.8829 256.9591 272.0262 290.9387 302.7930 324.6764 331.2098 341.0601 364.8871 378.8971 402.3688 442.9288 457.6519 464.5187 482.0805 508.4178 515.5686 553.3053 559.4612 592.8084 597.9470 617.2394 657.5960 676.2693 687.9423 692.5860 723.3956 726.4496 735.4661 742.7901 769.5344 770.0819 790.6700 811.0794 840.7578 862.9599 866.1753 880.7974 897.1645 903.0499 914.7884 940.7969 959.4931 997.8669 1020.1891 1046.0041 1057.4672 1079.1081 1089.3398 1092.0505 1099.5829 1113.7881 1151.0943 1160.3060 1190.5908 1225.1381 1229.2467 1246.0557 1255.1364 1266.9408 1290.9223 1291.7602 1295.2702 1331.9649 1336.1787 1361.7264 1364.6306 1379.0468 1383.8768 1391.7551 1409.0248 1410.7288 1419.0861 1451.5201 1454.4030 1462.4566 1465.3276 1474.7413 1481.9386 1487.6981 1542.5576 1637.5006 1653.5041 1695.3691 1708.6748 1712.0107 1798.9897 2215.3432 3012.8537 3013.4666 3018.1753 3021.6817 3024.5252 3059.0791 3060.1328 3074.3305 3074.7753 3076.0208 3117.5187 3155.0987 3212.8546 3222.4877 3442.2720 5.8991 5.8929 6.3298 5.2813 5.7792 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/octa #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 flumioxazin 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 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2268.1956715720 41 41 41 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 -0.0435498088 PCM SMD-Coulomb. 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0.4204405 0.1140441 0.0982789 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= 662 RedAO= T EigKep= 1.71D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.19D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.65716258072 -1243.65716258 1 1.238734356169e+03 -7.441341053662e+03 2.690791804104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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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2.38024 2.39578 2.40929 2.44004 2.45095 2.45754 2.47770 2.50321 2.50678 2.50970 2.53955 2.54981 2.55182 2.56325 2.58345 2.59213 2.59781 2.62818 2.63573 2.64809 2.65664 2.66732 2.67561 2.68598 2.69197 2.69265 2.70088 2.70463 2.71452 2.72268 2.72844 2.73549 2.74887 2.76027 2.76974 2.77469 2.78459 2.79017 2.79653 2.80924 2.81626 2.82104 2.83071 2.83217 2.84329 2.85405 2.87182 2.87384 2.88084 2.88832 2.89395 2.91013 2.91349 2.91674 2.92614 2.93759 2.94223 2.94691 2.95131 2.96351 2.97506 2.98010 2.99561 3.00732 3.02091 3.03090 3.04922 3.08228 3.09155 3.09352 3.10566 3.12436 3.14332 3.16264 3.18362 3.19831 3.21093 3.25188 3.25824 3.28162 3.30909 3.32706 3.33496 3.34840 3.35499 3.35604 3.39753 3.40292 3.41218 3.42458 3.45303 3.47303 3.49094 3.51529 3.53712 3.54659 3.55193 3.57234 3.58442 3.62173 3.67144 3.73498 3.74129 3.77444 3.77743 3.80184 3.83122 3.83798 3.84587 3.85819 3.86155 3.88996 3.89942 3.92024 3.95498 3.96605 3.97437 4.00176 4.03674 4.07909 4.11576 4.13868 4.15582 4.16179 4.17063 4.20201 4.21894 4.23595 4.27075 4.31157 4.48503 4.85572 4.86139 4.88517 4.99533 5.03552 5.06685 5.07006 5.08348 5.09012 5.11065 5.21790 5.26136 5.29586 5.39034 5.74880 5.75525 5.80286 5.80863 6.35042 6.48651 6.77253 23.55979 23.56830 23.67559 23.83111 23.84175 23.85572 23.86378 23.88639 23.91425 23.92148 23.93036 23.93253 23.94989 23.95730 24.02197 24.08470 24.16307 24.20235 25.13495 35.56578 35.59567 49.93784 50.00039 50.01356 50.06835 66.80689 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 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.159736 -0.344351 -0.345895 -0.173553 -0.423065 0.559139 0.345997 0.615975 0.672015 -0.690259 -0.696286 -0.329511 -0.332560 0.002456 -0.049991 -0.438969 0.075061 -0.281442 -0.084801 -0.468311 0.297411 0.144101 -0.224053 -1.205147 1.393496 -0.812497 0.199914 0.194275 0.201800 0.193235 0.165471 0.170337 0.165437 0.169093 0.187971 0.179645 0.224058 0.215587 0.242836 0.240142 0.204974 -0.00000 -5.3982 1.8253 0.0460 5.6986 -138.9448 -153.5867 -151.8614 -19.6462 -3.3763 8.9260 9.1861 -5.4557 -3.7304 -19.6462 -3.3763 8.9260 -330.9714 17.4067 1.2230 -4.2215 -67.5883 -34.4859 27.3428 5.8563 -26.4267 -2.2469 -11252.4861 -2353.1167 -792.5432 -644.5781 -208.3110 -57.4687 -63.6975 19.1282 52.3540 -2371.2407 -1882.3658 -557.1186 23.3671 -18.5873 3.0182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-03-09T00:00:00.000 0 Wavefunction flumioxazin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.6571626 RMSD=2.937e-09 Dipole=2.1288753,0.7028273,-0.0219865 Quadrupole=7.0373131,-4.3346909,-2.7026223,14.5130638,-2.6354978,-6.6107547 PG=C01 [X(C19H15F1N2O4)] 0 0.6360910557 -2.8934685314 0.8167607047 0 1.4395859912 1.2512611715 1.736221128 0 2.1247884764 -1.7424794483 -1.663129722 0 -3.9473033272 -1.871026801 0.2796283644 0 -5.5798133041 1.2213457279 -0.3572483206 0 1.3969529055 -0.3482473142 0.0481257436 0 -3.3626588592 0.70118899 -0.5370970588 0 3.4464770864 0.64847294 0.4885501594 0 3.6487098478 -0.2321043031 -0.5024442168 0 4.4984724183 1.511818428 1.0963225323 0 4.9547633928 -0.4778892711 -1.1770460414 0 5.8913420741 1.0085792059 0.6719945705 0 5.9414448255 0.6510462317 -0.8231615338 0 2.0083596056 0.6090533205 0.8795421892 0 2.3545458332 -0.8995804392 -0.8226104855 0 0.0318379079 -0.7219144623 0.0999980065 0 -0.9697498747 0.1951114012 -0.2205724339 0 -2.3108448308 -0.1725017085 -0.1595852436 0 -0.3321969359 -2.0070716367 0.484368094 0 -2.6406684636 -1.4780806935 0.2424991044 0 -1.6550520902 -2.4027860173 0.557587033 0 -4.6483978937 0.4556744278 -0.1385836358 0 -4.8569058247 -0.824365837 0.6457760376 0 -3.0786419492 1.9472401758 -1.2674088309 0 -2.6865577412 3.0495218911 -0.3888934688 0 -2.3596124282 3.9518975936 0.3350433902 0 4.342190378 2.547320343 0.7677380429 0 4.3934248501 1.5203326308 2.185723713 0 5.3444373326 -1.4511768304 -0.8524124594 0 4.8095068325 -0.5552275225 -2.2591026525 0 6.6417375371 1.7687807948 0.9034468751 0 6.1426793296 0.1191916654 1.2615123557 0 6.9545918373 0.3545466476 -1.106364594 0 5.690395465 1.5403372859 -1.4130495528 0 -0.6724664184 1.1913643171 -0.5160456959 0 -1.9205699696 -3.4066204126 0.863013696 0 -4.7547023493 -0.5958066638 1.7146137348 0 -5.8599470675 -1.1956690611 0.4493111309 0 -2.298029552 1.7473453037 -2.003832815 0 -3.981865403 2.216755048 -1.8155185908 0 -2.0721157783 4.7521607893 0.9787459434 Gaussian 16 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6361,-2.8935,.8168;1.4396,1.2513,1.7362;2.1248,-1.7425,-1.6631;-3.9473,-1.871,.2796;-5.5798,1.2213,-.3572;1.397,-.3482,.0481;-3.3627,.7012,-.5371;3.4465,.6485,.4885;3.6487,-.2321,-.5024;4.4985,1.5118,1.0963;4.9548,-.4779,-1.177;5.8913,1.0086,.672;5.9414,.651,-.8232;2.0084,.6091,.8795;2.3545,-.8996,-.8226;.0318,-.7219,.1;-.9698,.1951,-.2206;-2.3108,-.1725,-.1596;-.3322,-2.0071,.4844;-2.6407,-1.4781,.2425;-1.6551,-2.4028,.5576;-4.6484,.4557,-.1386;-4.8569,-.8244,.6458;-3.0786,1.9472,-1.2674;-2.6866,3.0495,-.3889;-2.3596,3.9519,.335;4.3422,2.5473,.7677;4.3934,1.5203,2.1857;5.3444,-1.4512,-.8524;4.8095,-.5552,-2.2591;6.6417,1.7688,.9034;6.1427,.1192,1.2615;6.9546,.3545,-1.1064;5.6904,1.5403,-1.413;-.6725,1.1914,-.516;-1.9206,-3.4066,.863;-4.7547,-.5958,1.7146;-5.8599,-1.1957,.4493;-2.298,1.7473,-2.0038;-3.9819,2.2168,-1.8155;-2.0721,4.7522,.9787; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/octa #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 flumioxazin 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 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2268.1956715720 41 41 41 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 -0.0435498088 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.320856 0.000000 3.113013 4.581219 0.000000 4.726669 6.394445 6.376608 0.000000 7.546354 7.324990 8.357660 3.554359 0.000000 2.765477 2.325922 2.324225 5.561792 7.162626 0.000000 5.544772 5.341546 6.111591 2.761366 2.284444 4.908941 0.000000 4.533359 2.438780 3.477534 7.814059 9.083913 2.321201 6.886150 0.000000 4.230725 3.477388 2.439418 7.810065 9.343406 2.320997 7.073297 1.341038 0.000000 5.865381 3.135944 4.882562 9.134646 10.186711 3.765366 8.069855 1.490452 2.513845 0.000000 5.334906 4.881963 3.137551 9.127405 10.702185 3.765085 8.424920 2.513529 1.490394 3.055379 0.000000 6.547106 4.583624 5.216134 10.258900 11.519202 4.736003 9.337715 2.478042 2.819220 1.540581 2.550631 0.000000 6.587846 5.213198 4.582726 10.264713 11.544770 4.733935 9.308635 2.818769 2.477791 2.550984 1.540542 1.538126 0.000000 3.762276 1.212367 3.465320 6.479245 7.712647 1.407656 5.555465 1.490842 2.303949 2.657563 3.753971 3.908996 4.286038 0.000000 3.101002 3.465673 1.212328 6.470853 8.226114 1.406817 5.943939 2.303894 1.490936 3.754140 2.657928 4.287639 3.907722 2.300683 0.000000 2.365273 2.924449 2.920722 4.145635 5.956170 1.416283 3.735468 3.699824 3.699272 5.092450 5.091717 6.136414 6.136831 2.507150 2.505543 0.000000 3.632370 3.278627 3.925735 3.658545 4.724883 2.443096 2.466235 4.495715 4.646734 5.776624 6.038843 6.966562 6.952381 3.201677 3.551301 1.395306 0.000000 4.128116 4.436994 4.939668 2.399144 3.559218 3.717767 1.418507 5.851567 5.969707 7.126082 7.342857 8.328406 8.319787 4.510670 4.768031 2.420207 1.391903 0.000000 1.354166 3.914471 3.273917 3.623454 6.218398 2.435563 4.190676 4.618475 4.468996 6.007699 5.748969 6.918222 6.937853 3.532489 3.186427 1.389925 2.398546 2.774053 0.000000 3.615280 5.131178 5.139154 1.364947 4.035489 4.197224 2.424512 6.452605 6.454741 7.786902 7.791410 8.897367 8.906261 5.135700 5.140164 2.781076 2.409559 1.405344 2.380624 0.000000 2.357388 4.931331 4.433371 2.369482 5.419871 3.714218 3.707953 5.944792 5.827986 7.313018 7.099566 8.282425 8.302959 4.753464 4.499050 2.424936 2.797185 2.432811 1.382714 1.387732 0.000000 6.328923 6.419610 7.282319 2.465760 1.225398 6.101427 1.368289 8.121420 8.333513 9.290084 9.704156 10.585313 10.613745 6.735913 7.165600 4.832002 3.688776 2.420579 5.008271 2.813469 4.197091 0.000000 5.872260 6.718862 7.410670 1.434204 2.390311 6.300367 2.441164 8.434462 8.603179 9.653178 9.985569 10.903449 10.997227 7.017208 7.359813 4.920181 4.110946 2.748811 4.679512 2.345567 3.570862 1.515651 0.000000 6.447904 5.469969 6.391112 4.210351 2.758835 5.199119 1.471959 6.880942 7.112804 7.949181 8.391962 9.225128 9.123565 5.681349 6.149940 4.320795 2.934833 2.511989 5.123306 3.768881 4.927469 2.441956 3.808451 0.000000 6.914675 4.977441 6.909125 5.123300 3.422595 5.330186 2.448212 6.644476 7.135656 7.496336 8.453023 8.880951 8.965696 5.441237 6.418430 4.674657 3.335179 3.251950 5.645772 4.571646 5.629164 3.261827 4.559381 1.463060 0.000000 7.487678 4.867304 7.518542 6.035750 4.278420 5.717110 3.511956 6.681830 7.369341 7.318938 8.683865 8.766693 9.008030 5.527230 6.862965 5.255359 4.043992 4.154239 6.296191 5.438035 6.397494 4.205525 5.398678 2.665241 1.202190 0.000000 6.583294 3.323077 5.406327 9.406155 10.073230 4.192443 8.029664 2.117987 3.133605 1.097568 3.648195 2.185580 2.946936 3.035810 4.284981 5.450955 5.892907 7.247085 6.532433 8.077131 7.779115 9.275078 9.798291 7.718204 7.140960 6.861066 0.000000 5.955943 2.999936 5.532298 9.203383 10.296678 4.127924 8.260846 2.130082 3.294220 1.094487 3.951735 2.190211 3.493625 2.867939 4.366129 5.329293 6.025788 7.301602 6.137483 7.889555 7.390924 9.396300 9.666316 8.242461 7.687212 7.412222 1.751574 0.000000 5.199507 5.408517 3.332905 9.369858 11.257301 4.196434 8.974722 3.131926 2.117571 3.645897 1.097507 2.945050 2.185547 4.286447 3.040493 5.446340 6.555795 7.792199 5.858343 8.059868 7.203229 10.198156 10.329805 9.092289 9.217810 9.484495 4.429150 4.354832 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0 0 0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6002,-2.9301,-.7845;-1.3741,1.2153,-1.7261;-2.0807,-1.7553,1.6891;3.9904,-1.9375,-.2526;5.6449,1.1465,.3679;-1.3429,-.3754,-.0295;3.4241,.6431,.5504;-3.3852,.6336,-.4754;-3.5938,-.2403,.5203;-4.431,1.5011,-1.0878;-4.9016,-.4731,1.1961;-5.8275,1.0101,-.6609;-5.8802,.6609,.8361;-1.9474,.5818,-.8661;-2.3044,-.9152,.8441;.0195,-.7591,-.0793;1.0276,.1525,.2364;2.3661,-.225,.1775;.3744,-2.0488,-.4568;2.6866,-1.535,-.2176;1.6944,-2.4544,-.5279;4.708,.3863,.1532;4.9074,-.8993,-.6243;3.1489,1.8951,1.274;2.7648,2.9954,.3896;2.4443,3.8962,-.3391;-4.2674,2.5372,-.7648;-4.3259,1.5031,-2.1772;-5.2982,-1.4453,.8766;-4.7569,-.5457,2.2786;-6.5724,1.7744,-.8964;-6.0851,.1194,-1.2457;-6.8954,.3732,1.1209;-5.6228,1.5515,1.4213;.7375,1.1524,.5265;1.9527,-3.4617,-.8279;4.8069,-.6757,-1.6943;5.9078,-1.2767,-.4258;2.3669,1.7047,2.0114;4.0541,2.161,1.8207;2.1625,4.6951,-.9871; 0.4204405 0.1140441 0.0982789 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= 662 RedAO= T EigKep= 1.71D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.19D-07 NBFU= 658 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.65716258072 -1243.65716258 1 1.238734356169e+03 -7.441341053662e+03 2.690791804104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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 3.0261 409.72 0.0000 0.000 92 93 0.69607 -1243.54595566 2 Singlet-A 3.6683 337.99 0.0053 0.000 90 93 0.21614 91 93 0.66090 3 Singlet-A 3.7780 328.18 0.0019 0.000 88 93 0.49356 89 93 -0.37162 90 93 -0.30915 4 Singlet-A 4.1075 301.85 0.0213 0.000 85 93 -0.10702 88 93 0.30582 90 93 0.56964 91 93 -0.21374 5 Singlet-A 4.4482 278.73 0.0007 0.000 81 93 0.11837 84 93 0.67170 85 93 0.13847 6 Singlet-A 4.5878 270.25 0.1529 0.000 91 94 -0.13616 91 95 0.19984 92 94 0.60799 92 95 0.22875 7 Singlet-A 4.6850 264.64 0.0104 0.000 88 93 0.37653 89 93 0.58015 90 93 -0.10002 8 Singlet-A 4.7463 261.22 0.0003 0.000 87 93 0.69806 9 Singlet-A 4.7763 259.58 0.0622 0.000 91 94 -0.11289 92 94 -0.26779 92 95 0.63078 10 Singlet-A 5.0549 245.27 0.0017 0.000 86 93 0.70247 PT16310.300S Thu Mar 9 23:41:40 2023 -24.70707 -19.17688 -19.13929 -19.13886 -19.12027 -14.38468 -14.37732 -10.31066 -10.31009 -10.30100 -10.27819 -10.26109 -10.24537 -10.24341 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1.43961 1.45072 1.46297 1.47045 1.47344 1.48438 1.49408 1.50560 1.51131 1.51601 1.52582 1.53359 1.54388 1.55022 1.55892 1.56408 1.57113 1.57637 1.58050 1.58554 1.59139 1.59896 1.61173 1.61401 1.62474 1.63198 1.63704 1.63870 1.64162 1.65268 1.65983 1.66695 1.67021 1.68050 1.68473 1.69206 1.70469 1.70827 1.71729 1.72467 1.72711 1.73512 1.73857 1.74473 1.75984 1.77119 1.77681 1.78171 1.78444 1.78755 1.79527 1.80383 1.80764 1.82099 1.83055 1.84625 1.85404 1.86818 1.88064 1.88711 1.89065 1.90394 1.92459 1.93296 1.93510 1.94408 1.96240 1.96688 1.97311 1.99352 1.99702 2.00016 2.01424 2.02701 2.03112 2.04546 2.04685 2.06226 2.08021 2.09404 2.09576 2.10871 2.13028 2.13701 2.13854 2.16047 2.16877 2.17452 2.19096 2.19882 2.22089 2.22777 2.23724 2.24886 2.25705 2.26513 2.27725 2.30749 2.31475 2.33280 2.34230 2.34614 2.36465 2.38024 2.39578 2.40929 2.44004 2.45095 2.45754 2.47770 2.50321 2.50678 2.50970 2.53955 2.54981 2.55182 2.56325 2.58345 2.59213 2.59781 2.62818 2.63573 2.64809 2.65664 2.66732 2.67561 2.68598 2.69197 2.69265 2.70088 2.70463 2.71452 2.72268 2.72844 2.73549 2.74887 2.76027 2.76974 2.77469 2.78459 2.79017 2.79653 2.80924 2.81626 2.82104 2.83071 2.83217 2.84329 2.85405 2.87182 2.87384 2.88084 2.88832 2.89395 2.91013 2.91349 2.91674 2.92614 2.93759 2.94223 2.94691 2.95131 2.96351 2.97506 2.98010 2.99561 3.00732 3.02091 3.03090 3.04922 3.08228 3.09155 3.09352 3.10566 3.12436 3.14332 3.16264 3.18362 3.19831 3.21093 3.25188 3.25824 3.28162 3.30909 3.32706 3.33496 3.34840 3.35499 3.35604 3.39753 3.40292 3.41218 3.42458 3.45303 3.47303 3.49094 3.51529 3.53712 3.54659 3.55193 3.57234 3.58442 3.62173 3.67144 3.73498 3.74129 3.77444 3.77743 3.80184 3.83122 3.83798 3.84587 3.85819 3.86155 3.88996 3.89942 3.92024 3.95498 3.96605 3.97437 4.00176 4.03674 4.07909 4.11576 4.13868 4.15582 4.16179 4.17063 4.20201 4.21894 4.23595 4.27075 4.31157 4.48503 4.85572 4.86139 4.88517 4.99533 5.03552 5.06685 5.07006 5.08348 5.09012 5.11065 5.21790 5.26136 5.29586 5.39034 5.74880 5.75525 5.80286 5.80863 6.35042 6.48651 6.77253 23.55979 23.56830 23.67559 23.83111 23.84175 23.85572 23.86378 23.88639 23.91425 23.92148 23.93036 23.93253 23.94989 23.95730 24.02197 24.08470 24.16307 24.20235 25.13495 35.56578 35.59567 49.93784 50.00039 50.01356 50.06835 66.80689 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 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.159736 -0.344351 -0.345895 -0.173553 -0.423065 0.559139 0.345997 0.615975 0.672015 -0.690259 -0.696286 -0.329511 -0.332560 0.002456 -0.049991 -0.438969 0.075061 -0.281442 -0.084801 -0.468311 0.297411 0.144101 -0.224053 -1.205147 1.393496 -0.812497 0.199914 0.194275 0.201800 0.193235 0.165471 0.170337 0.165437 0.169093 0.187971 0.179645 0.224058 0.215587 0.242836 0.240142 0.204974 -0.00000 -5.3982 1.8253 0.0460 5.6986 -138.9448 -153.5867 -151.8614 -19.6462 -3.3763 8.9260 9.1861 -5.4557 -3.7304 -19.6462 -3.3763 8.9260 -330.9714 17.4067 1.2230 -4.2215 -67.5883 -34.4859 27.3428 5.8563 -26.4267 -2.2469 -11252.4861 -2353.1167 -792.5432 -644.5781 -208.3110 -57.4687 -63.6975 19.1282 52.3540 -2371.2407 -1882.3658 -557.1186 23.3671 -18.5873 3.0182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-03-09T00:00:00.000 0 Electronic spectrum flumioxazin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.6571626 RMSD=2.391e-09 PG=C01 [X(C19H15F1N2O4)] 0 0.6360910557 -2.8934685314 0.8167607047 0 1.4395859912 1.2512611715 1.736221128 0 2.1247884764 -1.7424794483 -1.663129722 0 -3.9473033272 -1.871026801 0.2796283644 0 -5.5798133041 1.2213457279 -0.3572483206 0 1.3969529055 -0.3482473142 0.0481257436 0 -3.3626588592 0.70118899 -0.5370970588 0 3.4464770864 0.64847294 0.4885501594 0 3.6487098478 -0.2321043031 -0.5024442168 0 4.4984724183 1.511818428 1.0963225323 0 4.9547633928 -0.4778892711 -1.1770460414 0 5.8913420741 1.0085792059 0.6719945705 0 5.9414448255 0.6510462317 -0.8231615338 0 2.0083596056 0.6090533205 0.8795421892 0 2.3545458332 -0.8995804392 -0.8226104855 0 0.0318379079 -0.7219144623 0.0999980065 0 -0.9697498747 0.1951114012 -0.2205724339 0 -2.3108448308 -0.1725017085 -0.1595852436 0 -0.3321969359 -2.0070716367 0.484368094 0 -2.6406684636 -1.4780806935 0.2424991044 0 -1.6550520902 -2.4027860173 0.557587033 0 -4.6483978937 0.4556744278 -0.1385836358 0 -4.8569058247 -0.824365837 0.6457760376 0 -3.0786419492 1.9472401758 -1.2674088309 0 -2.6865577412 3.0495218911 -0.3888934688 0 -2.3596124282 3.9518975936 0.3350433902 0 4.342190378 2.547320343 0.7677380429 0 4.3934248501 1.5203326308 2.185723713 0 5.3444373326 -1.4511768304 -0.8524124594 0 4.8095068325 -0.5552275225 -2.2591026525 0 6.6417375371 1.7687807948 0.9034468751 0 6.1426793296 0.1191916654 1.2615123557 0 6.9545918373 0.3545466476 -1.106364594 0 5.690395465 1.5403372859 -1.4130495528 0 -0.6724664184 1.1913643171 -0.5160456959 0 -1.9205699696 -3.4066204126 0.863013696 0 -4.7547023493 -0.5958066638 1.7146137348 0 -5.8599470675 -1.1956690611 0.4493111309 0 -2.298029552 1.7473453037 -2.003832815 0 -3.981865403 2.216755048 -1.8155185908 0 -2.0721157783 4.7521607893 0.9787459434 Gaussian 16 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6361,-2.8935,.8168;1.4396,1.2513,1.7362;2.1248,-1.7425,-1.6631;-3.9473,-1.871,.2796;-5.5798,1.2213,-.3572;1.397,-.3482,.0481;-3.3627,.7012,-.5371;3.4465,.6485,.4885;3.6487,-.2321,-.5024;4.4985,1.5118,1.0963;4.9548,-.4779,-1.177;5.8913,1.0086,.672;5.9414,.651,-.8232;2.0084,.6091,.8795;2.3545,-.8996,-.8226;.0318,-.7219,.1;-.9698,.1951,-.2206;-2.3108,-.1725,-.1596;-.3322,-2.0071,.4844;-2.6407,-1.4781,.2425;-1.6551,-2.4028,.5576;-4.6484,.4557,-.1386;-4.8569,-.8244,.6458;-3.0786,1.9472,-1.2674;-2.6866,3.0495,-.3889;-2.3596,3.9519,.335;4.3422,2.5473,.7677;4.3934,1.5203,2.1857;5.3444,-1.4512,-.8524;4.8095,-.5552,-2.2591;6.6417,1.7688,.9034;6.1427,.1192,1.2615;6.9546,.3545,-1.1064;5.6904,1.5403,-1.413;-.6725,1.1914,-.516;-1.9206,-3.4066,.863;-4.7547,-.5958,1.7146;-5.8599,-1.1957,.4493;-2.298,1.7473,-2.0038;-3.9819,2.2168,-1.8155;-2.0721,4.7522,.9787; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/octa #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 flumioxazin 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 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1305 A 1149 A 1149 1673 1305 92 92 2268.1956715720 41 41 41 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 -0.0435498088 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.320856 0.000000 3.113013 4.581219 0.000000 4.726669 6.394445 6.376608 0.000000 7.546354 7.324990 8.357660 3.554359 0.000000 2.765477 2.325922 2.324225 5.561792 7.162626 0.000000 5.544772 5.341546 6.111591 2.761366 2.284444 4.908941 0.000000 4.533359 2.438780 3.477534 7.814059 9.083913 2.321201 6.886150 0.000000 4.230725 3.477388 2.439418 7.810065 9.343406 2.320997 7.073297 1.341038 0.000000 5.865381 3.135944 4.882562 9.134646 10.186711 3.765366 8.069855 1.490452 2.513845 0.000000 5.334906 4.881963 3.137551 9.127405 10.702185 3.765085 8.424920 2.513529 1.490394 3.055379 0.000000 6.547106 4.583624 5.216134 10.258900 11.519202 4.736003 9.337715 2.478042 2.819220 1.540581 2.550631 0.000000 6.587846 5.213198 4.582726 10.264713 11.544770 4.733935 9.308635 2.818769 2.477791 2.550984 1.540542 1.538126 0.000000 3.762276 1.212367 3.465320 6.479245 7.712647 1.407656 5.555465 1.490842 2.303949 2.657563 3.753971 3.908996 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0.000000 5.687329 5.530134 2.995407 9.211851 10.710333 4.124520 8.445601 3.294896 2.130189 3.953264 1.094499 3.493879 2.190504 4.364982 2.865122 5.330972 6.174012 7.433294 6.005964 7.912950 7.289563 9.745280 10.097044 8.334788 8.525426 8.856638 4.359582 4.923165 1.751472 0.000000 7.603412 5.293743 6.270494 11.214506 12.298591 5.720240 10.163802 3.411293 3.865008 2.167214 3.495978 1.092964 2.172767 4.776372 5.336613 7.109140 7.853317 9.222112 7.941565 9.856065 9.292917 11.413905 11.790233 9.961438 9.504080 9.279730 2.431555 2.600167 3.890264 4.331259 0.000000 6.292570 4.860660 5.306863 10.331158 11.884947 4.920643 9.691500 2.854315 3.074872 2.161045 2.777448 1.096226 2.160840 4.180725 4.442006 6.276859 7.265603 8.577102 6.859225 8.985370 8.225600 10.886728 11.057138 9.734987 9.448074 9.372137 3.062904 2.424305 2.751713 3.824516 1.760231 0.000000 7.360127 6.268946 5.294762 11.212737 12.586653 5.719626 10.338757 3.864843 3.411412 3.496231 2.167316 2.172745 1.092970 5.336086 4.776377 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4.919134 3.266772 4.492435 1.091620 2.110603 3.214683 7.239757 7.898068 8.364425 7.475565 9.400647 9.195593 9.399805 8.012915 2.272681 5.909708 5.035121 5.231301 0.000000 7.373520 6.552799 7.279422 4.593560 2.381350 6.243724 2.077190 7.934010 8.120761 8.993992 9.355859 10.253177 10.094964 6.762459 7.130745 5.330553 3.962794 3.353054 6.037406 4.436897 5.690857 2.521464 4.009000 1.090356 2.099186 3.204269 8.721949 9.308084 10.067831 9.228699 10.975172 10.787692 11.116511 9.704234 3.700294 6.560932 4.579259 4.505694 1.758156 0.000000 8.112723 5.016185 8.171528 6.918938 5.153201 6.238161 4.513718 6.894593 7.730761 7.327092 9.020970 8.804837 9.180586 5.815966 7.401513 5.929951 4.839450 5.060147 6.997067 6.299303 7.179455 5.132782 6.242081 3.731740 2.268690 1.066503 6.785954 7.328351 9.840721 9.274091 9.210726 9.435424 10.255152 8.734591 4.107638 8.161009 6.028145 7.071396 4.239779 4.228870 0.000000 C19H15FN2O4 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 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6002,-2.9301,-.7845;-1.3741,1.2153,-1.7261;-2.0807,-1.7553,1.6891;3.9904,-1.9375,-.2526;5.6449,1.1465,.3679;-1.3429,-.3754,-.0295;3.4241,.6431,.5504;-3.3852,.6336,-.4754;-3.5938,-.2403,.5203;-4.431,1.5011,-1.0878;-4.9016,-.4731,1.1961;-5.8275,1.0101,-.6609;-5.8802,.6609,.8361;-1.9474,.5818,-.8661;-2.3044,-.9152,.8441;.0195,-.7591,-.0793;1.0276,.1525,.2364;2.3661,-.225,.1775;.3744,-2.0488,-.4568;2.6866,-1.535,-.2176;1.6944,-2.4544,-.5279;4.708,.3863,.1532;4.9074,-.8993,-.6243;3.1489,1.8951,1.274;2.7648,2.9954,.3896;2.4443,3.8962,-.3391;-4.2674,2.5372,-.7648;-4.3259,1.5031,-2.1772;-5.2982,-1.4453,.8766;-4.7569,-.5457,2.2786;-6.5724,1.7744,-.8964;-6.0851,.1194,-1.2457;-6.8954,.3732,1.1209;-5.6228,1.5515,1.4213;.7375,1.1524,.5265;1.9527,-3.4617,-.8279;4.8069,-.6757,-1.6943;5.9078,-1.2767,-.4258;2.3669,1.7047,2.0114;4.0541,2.161,1.8207;2.1625,4.6951,-.9871; 0.4204405 0.1140441 0.0982789 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= 1149 RedAO= T EigKep= 1.07D-06 NBF= 1149 NBsUse= 1143 1.00D-06 EigRej= 9.51D-07 NBFU= 1143 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= 1271 1271 1271 1271 1271 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.66112321949 -1243.74093431182 -0.079811092333 -1243.74096748880 -0.000033176978 -1243.74128202265 -0.000314533846 -1243.74136156218 -0.000079539530 -1243.74136581676 -0.000004254583 -1243.74136644541 -0.000000628653 -1243.74136647503 -0.000000029616 -1243.74136647955 -0.000000004514 -1243.74136647971 -0.000000000161 -1243.74136647988 -0.000000000170 -1243.74136648 11 1.238308914765e+03 -7.441477158488e+03 2.691269146435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321192642 LenY= 11319488312 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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0.39154 0.39413 0.39796 0.40168 0.40466 0.40634 0.40981 0.41100 0.41797 0.41872 0.42234 0.42679 0.42947 0.43385 0.43852 0.44364 0.44716 0.45227 0.45511 0.45775 0.46168 0.46722 0.46815 0.47275 0.47728 0.48086 0.48196 0.49465 0.49565 0.49952 0.50312 0.50777 0.51615 0.51980 0.52250 0.52490 0.52963 0.53254 0.53649 0.53890 0.54322 0.54910 0.55263 0.55616 0.55777 0.56241 0.56584 0.56918 0.57274 0.57579 0.57884 0.58121 0.58390 0.58748 0.59063 0.59321 0.59680 0.60103 0.60265 0.60434 0.60687 0.61071 0.61340 0.61941 0.62283 0.62585 0.62963 0.63385 0.64149 0.64350 0.64873 0.65115 0.65153 0.65754 0.65813 0.66090 0.66935 0.66957 0.67262 0.67495 0.67725 0.68469 0.68867 0.69210 0.69767 0.70086 0.70799 0.70973 0.71586 0.71746 0.72202 0.72403 0.72510 0.73020 0.73653 0.73729 0.74421 0.74682 0.75293 0.75587 0.76081 0.76569 0.77147 0.77222 0.77658 0.78093 0.78823 0.79193 0.80002 0.80331 0.80573 0.81182 0.81272 0.81859 0.82432 0.82847 0.83255 0.84159 0.84827 0.85328 0.85762 0.86298 0.86514 0.86615 0.87331 0.87537 0.88092 0.88842 0.89177 0.89704 0.89785 0.90452 0.90545 0.91175 0.92650 0.92836 0.93538 0.93785 0.94575 0.94680 0.95786 0.96130 0.96904 0.97676 0.98165 0.98283 0.98629 0.98867 1.00047 1.00457 1.01195 1.01446 1.02840 1.03164 1.03392 1.04381 1.04543 1.04902 1.05527 1.05901 1.06175 1.07501 1.07675 1.08345 1.08667 1.08882 1.09290 1.10131 1.10867 1.11112 1.11323 1.12081 1.12559 1.12888 1.14151 1.14363 1.14571 1.15538 1.15632 1.15908 1.16477 1.16795 1.16934 1.17219 1.17476 1.18101 1.18445 1.18880 1.19531 1.19678 1.20229 1.20627 1.21437 1.21531 1.22695 1.22937 1.23144 1.23367 1.23639 1.25042 1.25210 1.25671 1.26232 1.26703 1.27368 1.28167 1.28557 1.29054 1.29454 1.29979 1.30629 1.30858 1.31245 1.31656 1.32511 1.32709 1.33471 1.34031 1.34598 1.34763 1.35351 1.35719 1.36307 1.37143 1.37341 1.37792 1.38012 1.38575 1.39152 1.39520 1.39802 1.40374 1.40746 1.40979 1.41576 1.41685 1.41834 1.42467 1.42932 1.43503 1.43682 1.44503 1.44916 1.45269 1.45969 1.46145 1.46473 1.47319 1.47393 1.48221 1.48512 1.48721 1.49139 1.49910 1.50869 1.51219 1.51470 1.52094 1.52439 1.52663 1.53078 1.53357 1.53895 1.54274 1.54741 1.55462 1.55740 1.56057 1.56598 1.57050 1.57602 1.58074 1.58222 1.58898 1.59138 1.59511 1.59776 1.60009 1.61341 1.62121 1.62950 1.63531 1.64119 1.64909 1.65182 1.66008 1.66264 1.66649 1.67131 1.67721 1.69481 1.69890 1.69991 1.70690 1.72242 1.72652 1.73249 1.74016 1.74420 1.74894 1.76123 1.77001 1.77597 1.78387 1.78685 1.79366 1.80125 1.81133 1.81506 1.81970 1.82427 1.82853 1.83478 1.84285 1.85785 1.86694 1.87427 1.88854 1.89094 1.89744 1.90812 1.91595 1.92100 1.92403 1.92957 1.94043 1.95091 1.95357 1.95836 1.96051 1.96522 1.98571 1.99051 2.00477 2.00833 2.01176 2.02166 2.02438 2.03740 2.04505 2.04984 2.06402 2.07265 2.07730 2.08439 2.09055 2.09248 2.11400 2.12354 2.13034 2.14397 2.14685 2.15723 2.16130 2.17901 2.18994 2.19341 2.19730 2.20832 2.21328 2.21438 2.22148 2.23519 2.24818 2.26208 2.26776 2.27560 2.28434 2.29037 2.30071 2.30540 2.31770 2.32218 2.32962 2.34073 2.35245 2.36011 2.36493 2.38090 2.39926 2.40725 2.41823 2.41911 2.43860 2.44635 2.45293 2.46159 2.47428 2.49521 2.51050 2.52039 2.54150 2.54819 2.56040 2.57133 2.58467 2.60937 2.62788 2.63344 2.65404 2.66878 2.67897 2.68553 2.69884 2.70298 2.71086 2.72571 2.73763 2.74393 2.74853 2.77383 2.77596 2.79113 2.79382 2.79874 2.80181 2.80889 2.81603 2.82041 2.82823 2.83244 2.83956 2.84629 2.84983 2.85386 2.85980 2.86485 2.87702 2.87965 2.88647 2.89943 2.90550 2.91224 2.91818 2.92440 2.93100 2.93577 2.94295 2.95011 2.95830 2.97059 2.98191 2.98846 2.98969 2.99895 3.00653 3.01123 3.01254 3.01781 3.01977 3.02240 3.02339 3.03870 3.04994 3.05595 3.06320 3.07335 3.07656 3.08542 3.08796 3.09138 3.09478 3.10308 3.10823 3.11773 3.12318 3.12944 3.13994 3.14723 3.15256 3.15450 3.17475 3.17694 3.18609 3.19243 3.20111 3.20901 3.20946 3.21557 3.21980 3.22204 3.22518 3.22814 3.23434 3.24197 3.24370 3.24967 3.25705 3.27042 3.27318 3.27971 3.29697 3.30365 3.30658 3.31385 3.32565 3.33058 3.33510 3.33840 3.34579 3.35132 3.36217 3.36751 3.37729 3.38652 3.39521 3.40121 3.40448 3.40910 3.42605 3.43186 3.44111 3.45097 3.45606 3.46200 3.47225 3.48644 3.48788 3.50074 3.50776 3.51965 3.52028 3.53461 3.54080 3.54592 3.55346 3.57041 3.57482 3.59030 3.59443 3.60549 3.61878 3.63050 3.63882 3.64781 3.65660 3.67999 3.68883 3.68967 3.70420 3.71488 3.73263 3.73734 3.74192 3.75202 3.75888 3.76678 3.76795 3.79054 3.80452 3.80917 3.81331 3.81776 3.83577 3.84515 3.86792 3.87320 3.88348 3.89730 3.89994 3.90504 3.90737 3.91933 3.92738 3.93072 3.94093 3.94238 3.94632 3.95531 3.98951 4.00369 4.01909 4.03100 4.04695 4.05113 4.06167 4.06438 4.07470 4.08148 4.09291 4.09561 4.10018 4.10761 4.13060 4.13411 4.14196 4.15196 4.15568 4.17742 4.19621 4.19871 4.21275 4.22155 4.22585 4.23456 4.24491 4.25495 4.26310 4.26826 4.28858 4.31486 4.31950 4.33410 4.34405 4.34780 4.35753 4.36433 4.37804 4.38305 4.38998 4.40662 4.41157 4.41757 4.42168 4.43395 4.43742 4.45080 4.45896 4.46068 4.47256 4.48927 4.49043 4.49881 4.51110 4.51572 4.52099 4.53712 4.54665 4.55897 4.57347 4.58121 4.59847 4.60456 4.61449 4.61608 4.62620 4.64549 4.66138 4.67129 4.68224 4.69173 4.69888 4.70345 4.71451 4.72322 4.72955 4.73627 4.74850 4.75122 4.76843 4.77062 4.78037 4.78954 4.79377 4.80599 4.82065 4.82976 4.83246 4.85133 4.86854 4.89687 4.89715 4.92087 4.92699 4.96894 4.97695 4.98746 5.00491 5.01146 5.01802 5.07794 5.09582 5.10785 5.11248 5.11831 5.13100 5.14597 5.15992 5.16163 5.20490 5.22653 5.24920 5.28428 5.29295 5.33960 5.34511 5.35051 5.37695 5.39942 5.41692 5.42336 5.48063 5.48983 5.51230 5.53340 5.54402 5.55889 5.56941 5.57233 5.58891 5.59271 5.60351 5.61229 5.64231 5.65604 5.66636 5.68335 5.70273 5.70698 5.71370 5.72072 5.74913 5.78180 5.78778 5.79600 5.80432 5.81891 5.81958 5.85566 5.86770 5.88591 5.90522 5.91649 5.95069 5.96747 5.99594 6.01642 6.03887 6.05392 6.09005 6.20246 6.21923 6.25268 6.29295 6.32532 6.34379 6.39508 6.43434 6.47550 6.51651 6.59761 6.63668 6.66554 6.73077 6.74225 6.75452 6.76920 6.78626 6.81182 6.82199 6.88347 6.91666 6.93294 6.97980 6.99147 7.00988 7.02926 7.12785 7.13008 7.13501 7.17016 7.17291 7.17955 7.18514 7.19185 7.21099 7.22356 7.24238 7.28059 7.29333 7.31162 7.31415 7.32196 7.33512 7.34458 7.37104 7.37270 7.37602 7.39223 7.39873 7.40298 7.40538 7.41247 7.42802 7.43810 7.44954 7.46782 7.49720 7.51424 7.53055 7.54291 7.55513 7.56100 7.56515 7.58496 7.59191 7.60858 7.61308 7.62319 7.63784 7.64653 7.65822 7.69122 7.70322 7.71332 7.72752 7.74342 7.76217 7.76524 7.80877 7.81724 7.84467 7.85344 7.86522 7.90492 7.92872 7.95154 7.96450 7.96743 8.00339 8.01285 8.05119 8.07891 8.08608 8.10437 8.13233 8.14106 8.17717 8.19056 8.22791 8.23933 8.29050 8.32270 8.34651 8.35346 8.36297 8.40409 8.43284 8.44663 8.46806 8.51490 8.52640 8.53984 8.55026 8.55549 8.61012 8.70359 8.71301 8.84542 8.94992 9.11538 9.38582 10.55287 10.57277 10.61097 10.66567 10.87598 10.90249 11.33365 11.38674 11.42076 11.52273 14.38954 14.39834 14.40606 14.43897 14.44232 14.45332 14.46700 14.48890 14.58587 14.66935 14.67089 14.67728 14.82409 14.83728 14.85224 14.97536 15.06141 15.06796 15.07820 15.12496 19.35623 19.38807 19.39694 19.50371 19.75826 24.01061 24.18219 24.22516 24.37500 24.46149 24.47611 24.55148 24.63802 24.68169 24.97257 25.02859 25.11726 25.13572 25.20344 25.38061 25.44478 25.74672 25.80711 27.03522 36.14451 36.15970 50.25516 50.44270 50.45503 50.46031 67.05197 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 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.573112 -0.840608 -0.840533 -0.821343 -0.849361 -0.637716 -0.757792 0.018746 0.026717 0.075207 0.091798 -0.364351 -0.355107 0.700773 0.681935 0.345795 -0.131642 -0.047924 0.547392 0.289692 0.256003 0.855441 0.048247 -0.590666 0.418525 -0.296079 0.179935 0.157909 0.181157 0.156666 0.139279 0.177078 0.139165 0.176255 0.194118 0.173154 0.192793 0.182297 0.235585 0.207172 0.257401 -0.00000 -5.3807 1.6707 0.0610 5.6345 -138.5164 -152.8409 -151.3786 -19.7152 -3.1232 8.9216 9.0622 -5.2623 -3.7999 -19.7152 -3.1232 8.9216 -328.3100 15.0751 1.2251 -3.2859 -68.6732 -33.6572 27.4201 5.4465 -26.2750 -2.9496 -11235.8892 -2347.2771 -790.5861 -644.2807 -200.7452 -58.1353 -63.0595 19.7291 52.3343 -2360.3787 -1879.6722 -555.5602 24.4603 -17.8685 2.8777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-03-10T00:00:00.000 0 Single Point flumioxazin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.7413665 RMSD=6.991e-09 Dipole=2.1215864,0.6420448,-0.0275605 Quadrupole=6.9459658,-4.1916069,-2.7543589,14.5669787,-2.4476078,-6.6098719 PG=C01 [X(C19H15F1N2O4)] 0 0.6360910557 -2.8934685314 0.8167607047 0 1.4395859912 1.2512611715 1.736221128 0 2.1247884764 -1.7424794483 -1.663129722 0 -3.9473033272 -1.871026801 0.2796283644 0 -5.5798133041 1.2213457279 -0.3572483206 0 1.3969529055 -0.3482473142 0.0481257436 0 -3.3626588592 0.70118899 -0.5370970588 0 3.4464770864 0.64847294 0.4885501594 0 3.6487098478 -0.2321043031 -0.5024442168 0 4.4984724183 1.511818428 1.0963225323 0 4.9547633928 -0.4778892711 -1.1770460414 0 5.8913420741 1.0085792059 0.6719945705 0 5.9414448255 0.6510462317 -0.8231615338 0 2.0083596056 0.6090533205 0.8795421892 0 2.3545458332 -0.8995804392 -0.8226104855 0 0.0318379079 -0.7219144623 0.0999980065 0 -0.9697498747 0.1951114012 -0.2205724339 0 -2.3108448308 -0.1725017085 -0.1595852436 0 -0.3321969359 -2.0070716367 0.484368094 0 -2.6406684636 -1.4780806935 0.2424991044 0 -1.6550520902 -2.4027860173 0.557587033 0 -4.6483978937 0.4556744278 -0.1385836358 0 -4.8569058247 -0.824365837 0.6457760376 0 -3.0786419492 1.9472401758 -1.2674088309 0 -2.6865577412 3.0495218911 -0.3888934688 0 -2.3596124282 3.9518975936 0.3350433902 0 4.342190378 2.547320343 0.7677380429 0 4.3934248501 1.5203326308 2.185723713 0 5.3444373326 -1.4511768304 -0.8524124594 0 4.8095068325 -0.5552275225 -2.2591026525 0 6.6417375371 1.7687807948 0.9034468751 0 6.1426793296 0.1191916654 1.2615123557 0 6.9545918373 0.3545466476 -1.106364594 0 5.690395465 1.5403372859 -1.4130495528 0 -0.6724664184 1.1913643171 -0.5160456959 0 -1.9205699696 -3.4066204126 0.863013696 0 -4.7547023493 -0.5958066638 1.7146137348 0 -5.8599470675 -1.1956690611 0.4493111309 0 -2.298029552 1.7473453037 -2.003832815 0 -3.981865403 2.216755048 -1.8155185908 0 -2.0721157783 4.7521607893 0.9787459434