Gaussian 16 GINC-PIMPOLLAR MLEIFERM Optimization CONF9 octanol EM64L-G16RevC.01 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 96 96 666 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H12F4N2O2)] C1[X(C19H12F4N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 364.20911279999984 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.177,1.901,-.7724;2.421,1.8847,.002;1.6202,2.9885,.2647;1.795,4.263,-.5043;.6544,2.936,1.2627;.5042,1.7752,2.0053;1.3034,.669,1.7633;1.1851,-.2263,2.359;2.2552,.7348,.7566;3.1223,-.3007,.508;2.58,4.1197,-1.5752;2.3406,5.2268,.2522;.6231,4.7413,-.9417;-.2439,1.7298,2.7854;.9282,-2.9301,-.2709;2.6568,-1.5331,.2127;3.5956,-2.5627,.1218;3.1243,-3.8193,-.1893;3.8143,-4.6486,-.2701;1.76,-4.0239,-.3891;1.3701,-5.0047,-.6188;.0194,3.787,1.4724;-1.0595,-4.1513,-.717;-1.2215,-1.9216,-.2393;-6.5705,-.6295,-.2144;-5.2703,-.966,-.231;-4.3187,.0164,-.0403;-4.6094,1.0469,.1168;-2.9833,-.3414,-.0532;-2.2311,.4242,.0976;-2.5934,-1.6673,-.2572;-3.5751,-2.6392,-.4508;-4.9163,-2.2825,-.4359;-5.6773,-3.0384,-.5811;4.6469,-2.3728,.2899;-.5561,-3.0744,-.4415;-.6275,-1.1259,-.033;1.3788,-1.7089,.0145;-3.3168,-3.6736,-.6077; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4734219/Gau-30402.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4734219/" chk=/home/mleiferm/archivo/herbicides/group12/picolinafen/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF9 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 12 12 12 12 1 12 1 1 16 14 19 12 12 1 12 1 12 12 12 1 1 12 1 14 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 0 2 1 0 0 1 0 1 0 0 0 1 1 0 1 2 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 15 15 16 16 17 17 18 18 20 23 24 24 24 25 26 26 27 27 29 29 31 32 32 33 2 3 9 4 5 11 12 13 6 22 7 14 8 9 10 16 20 36 38 17 38 18 35 19 20 21 36 31 36 37 26 27 33 28 29 30 31 32 33 39 34 1.0823 1.3888 1.3853 1.4987 1.3898 1.3355 1.3413 1.3392 1.3861 1.0823 1.386 1.0818 1.0819 1.3869 1.3733 1.3501 1.3792 1.501 1.3326 1.3963 1.3052 1.3777 1.0815 1.0818 1.3939 1.0802 1.2203 1.3954 1.3463 1.0142 1.3431 1.381 1.3785 1.0822 1.3825 1.0839 1.397 1.3949 1.3879 1.0776 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 20 20 36 10 10 17 16 16 18 17 17 19 15 15 18 31 31 36 25 25 27 26 26 28 27 27 30 24 24 29 31 31 33 26 26 32 15 15 23 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 26 26 26 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 36 36 36 38 3 9 9 4 5 5 11 12 13 12 13 13 6 22 22 7 14 14 8 9 9 7 10 10 16 36 38 38 17 38 38 18 35 35 19 20 20 18 21 21 36 37 37 27 33 33 28 29 29 30 31 31 29 32 32 33 39 39 32 34 34 23 24 24 16 121.7425 119.0722 119.1837 120.7672 120.4306 118.7947 112.8787 111.657 111.6711 106.8767 106.9068 106.4671 119.45 121.1386 119.4111 120.8207 119.7636 119.4156 120.0859 118.982 120.9309 121.1284 116.8494 121.9302 120.6791 120.6908 122.7615 116.5411 117.1031 119.5875 123.3056 117.2129 120.9249 121.8621 119.8549 120.0688 120.0743 117.4941 121.3749 121.1287 129.7965 115.8167 114.3825 119.1505 119.321 121.5285 120.8186 118.6964 120.485 119.0928 121.1031 119.8041 116.4555 124.5206 119.0214 119.9658 121.35 118.6832 119.6845 120.4202 119.8949 121.2284 112.913 125.8512 119.1474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 22 22 5 5 14 14 6 6 8 8 2 7 9 9 36 36 38 38 20 20 38 38 20 36 10 10 38 38 10 17 16 16 35 35 17 17 19 19 36 36 37 37 31 31 37 37 25 25 33 33 25 25 27 27 26 26 28 28 27 27 30 30 24 24 29 29 31 31 39 39 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 32 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 16 16 20 20 20 20 36 36 36 36 38 38 17 17 17 17 38 38 18 18 18 18 20 20 20 20 31 31 31 31 36 36 36 36 27 27 27 27 33 33 33 33 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 22 6 22 7 14 7 14 8 9 8 9 2 10 2 10 16 16 17 38 18 21 18 21 23 24 23 24 16 16 18 35 18 35 15 15 19 20 19 20 15 21 15 21 29 32 29 32 15 23 15 23 28 29 28 29 32 34 32 34 30 31 30 31 24 32 24 32 33 39 33 39 26 34 26 34 -1.2324 179.7791 178.3013 -0.6872 179.7232 3.146 0.1769 -176.4003 11.8493 -108.5879 132.3357 -169.1459 70.4169 -48.6596 0.6338 -179.5614 -178.3744 1.4304 -0.0663 179.8088 -179.8745 0.0006 179.1655 -0.4344 -0.71 179.6901 0.3792 176.7807 -179.2173 -2.8158 -125.846 57.6063 -172.9777 7.7098 -178.6418 0.8097 0.3909 179.8424 -1.6451 177.4164 179.2642 -1.6743 -1.0898 177.9804 -179.5262 0.4601 -0.2416 179.7448 -179.7199 1.0124 -179.9617 -0.4699 0.052 179.5438 0.3961 -179.0568 179.8868 0.4339 -177.8636 2.7156 2.9327 -176.4881 -177.353 1.6569 1.86 -179.1302 -0.255 179.7111 179.8329 -0.201 -179.8248 -0.0568 0.0871 179.8552 -179.8894 0.1454 0.0768 -179.8884 -179.4331 0.0212 0.602 -179.9437 179.2698 -0.3531 -0.1372 -179.7602 0.0849 -179.6844 179.7179 -0.0514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 693 A 666 A 1068 693 2342.2761997224 39 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= 666 RedAO= T EigKep= 1.03D-06 NBF= 666 NBsUse= 664 1.00D-06 EigRej= 9.29D-07 NBFU= 664 Berny optimization. local minimum Step number 61 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00332 0.00530 0.00980 0.01224 0.01630 0.01706 0.01943 0.02038 0.02107 0.02156 0.02188 0.02229 0.02232 0.02247 0.02261 0.02267 0.02274 0.02286 0.02291 0.02300 0.02329 0.02336 0.02374 0.02376 0.02418 0.02450 0.02506 0.02626 0.02778 0.03125 0.04688 0.04810 0.08217 0.11247 0.13401 0.15117 0.15214 0.15512 0.15620 0.15781 0.15995 0.16002 0.16022 0.16036 0.16052 0.16082 0.16189 0.20353 0.21320 0.21819 0.22120 0.22398 0.22822 0.23015 0.23673 0.23815 0.24432 0.24928 0.25041 0.25278 0.25395 0.26162 0.26460 0.26971 0.28798 0.30181 0.31236 0.32014 0.35568 0.35623 0.35718 0.35736 0.35743 0.35796 0.35804 0.35876 0.35933 0.36011 0.36203 0.36314 0.38518 0.40907 0.41813 0.43565 0.43890 0.44224 0.45088 0.45230 0.46110 0.46889 0.47046 0.47390 0.47907 0.48127 0.48253 0.48787 0.49122 0.49494 0.49866 0.51001 0.52312 0.53639 0.54428 0.57342 0.58137 0.58992 0.60267 0.62315 0.69036 0.96960 -1.18429628e-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 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 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 2.04366 2.63039 2.62798 2.83685 2.64121 2.55747 2.57427 2.56439 2.62797 2.04663 2.63687 2.04744 2.04731 2.62211 2.63594 2.59067 2.61874 2.85111 2.54171 2.64803 2.48351 2.61611 2.04517 2.04810 2.64715 2.04347 2.32722 2.65805 2.56510 1.92105 2.58186 2.61834 2.61341 2.04683 2.62512 2.04962 2.65289 2.64806 2.63465 2.03855 2.04715 2.12061 2.09563 2.06672 2.08942 2.11373 2.07976 1.96969 1.95892 1.95833 1.85561 1.86287 1.85015 2.08210 2.09878 2.10230 2.10059 2.09301 2.08951 2.11800 2.08120 2.08397 2.12167 2.10256 2.05827 2.07119 2.11142 2.14211 2.02943 2.04352 2.07986 2.15978 2.04584 2.09801 2.13934 2.09320 2.09273 2.09724 2.05557 2.10183 2.12576 2.26930 2.03036 1.98241 2.07210 2.07466 2.13643 2.10082 2.06567 2.11669 2.08542 2.10716 2.09059 2.03797 2.15884 2.08636 2.09149 2.09998 2.09171 2.07926 2.09501 2.10892 2.12281 1.96888 2.19140 2.07026 -0.02353 -3.13930 3.14059 0.02482 3.13803 0.03715 -0.02575 -3.12664 0.37612 -1.72030 2.48156 -2.79079 1.39597 -0.68535 -0.00516 3.13929 -3.12107 0.02338 -0.01434 3.14044 3.12439 -0.00402 -3.12037 0.01355 0.00806 -3.14120 0.00686 3.10874 3.14093 -0.04037 -1.17232 2.00852 3.12989 -0.01883 3.10828 -0.02484 -0.00930 3.14077 0.07725 -3.04993 -3.08687 0.06914 0.01440 -3.10423 3.13169 -0.00873 -0.00241 3.14035 3.14087 -0.00836 -3.13975 0.00746 0.00064 -3.13534 -0.00196 3.13103 -3.13792 -0.00493 -2.97547 0.17294 0.11177 -3.02301 3.08706 -0.03944 -0.00137 -3.12788 -0.00247 -3.14019 3.13920 0.00148 -3.14124 -0.00171 0.00028 3.13980 3.13687 -0.00118 -0.00081 -3.13886 -3.13591 -0.00083 0.00924 -3.13888 3.13721 -0.00420 0.00261 -3.13879 -0.00233 3.14134 3.13907 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00014 -0.00013 -0.00003 -0.00030 0.00047 0.00083 0.00020 0.00056 -0.00422 -0.00459 0.00337 0.00336 0.00003 -0.00011 0.00008 -0.00006 0.00053 0.00033 0.00048 0.00029 -0.00028 -0.00024 -0.00006 -0.00003 -0.00004 -0.00002 0.00028 0.00026 0.00008 -0.00017 0.00005 -0.00019 0.00015 0.00029 -0.00010 0.00005 0.00216 0.00242 0.00046 0.00072 -0.00152 -0.00172 0.00015 -0.00006 -0.00004 -0.00016 0.00001 -0.00011 0.00008 0.00001 0.00003 -0.00003 0.00007 0.00018 -0.00005 0.00006 0.00008 -0.00016 0.00019 -0.00006 -0.00019 -0.00018 0.00008 0.00009 -0.00001 0.00005 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00001 0.00005 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00002 -0.00005 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00053 0.00055 0.00053 0.00049 0.00051 0.00049 -0.00000 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00021 -0.00023 0.00008 0.00010 0.00006 0.00004 0.00001 -0.00001 0.00004 0.00003 0.00009 0.00008 -0.00003 -0.00007 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00000 0.00001 0.00003 0.00005 0.00010 0.00012 0.00008 0.00007 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.04367 2.63040 2.62797 2.83685 2.64120 2.55748 2.57428 2.56438 2.62798 2.04662 2.63686 2.04744 2.04731 2.62212 2.63593 2.59068 2.61874 2.85113 2.54171 2.64803 2.48351 2.61611 2.04517 2.04810 2.64715 2.04346 2.32723 2.65805 2.56510 1.92105 2.58187 2.61834 2.61341 2.04683 2.62513 2.04963 2.65289 2.64806 2.63465 2.03855 2.04715 2.12061 2.09563 2.06673 2.08937 2.11372 2.07980 1.96967 1.95891 1.95834 1.85561 1.86287 1.85016 2.08209 2.09879 2.10230 2.10059 2.09301 2.08951 2.11800 2.08119 2.08397 2.12167 2.10253 2.05829 2.07116 2.11142 2.14210 2.02943 2.04351 2.07986 2.15979 2.04583 2.09802 2.13934 2.09320 2.09273 2.09724 2.05558 2.10182 2.12576 2.26932 2.03036 1.98241 2.07210 2.07465 2.13644 2.10082 2.06566 2.11669 2.08541 2.10716 2.09061 2.03798 2.15883 2.08636 2.09150 2.09998 2.09171 2.07925 2.09501 2.10892 2.12281 1.96889 2.19139 2.07026 -0.02359 -3.13931 3.14054 0.02481 3.13805 0.03715 -0.02574 -3.12665 0.37665 -1.71975 2.48209 -2.79031 1.39648 -0.68486 -0.00516 3.13928 -3.12102 0.02341 -0.01434 3.14044 3.12440 -0.00400 -3.12036 0.01355 0.00807 -3.14121 0.00686 3.10876 3.14092 -0.04036 -1.17254 2.00829 3.12997 -0.01873 3.10833 -0.02480 -0.00929 3.14076 0.07729 -3.04990 -3.08679 0.06921 0.01438 -3.10430 3.13171 -0.00872 -0.00242 3.14034 3.14087 -0.00833 -3.13975 0.00744 0.00064 -3.13535 -0.00194 3.13106 -3.13793 -0.00492 -2.97543 0.17300 0.11187 -3.02289 3.08714 -0.03937 -0.00136 -3.12788 -0.00248 -3.14020 3.13920 0.00148 -3.14123 -0.00171 0.00028 3.13980 3.13687 -0.00119 -0.00081 -3.13887 -3.13587 -0.00082 0.00926 -3.13887 3.13718 -0.00422 0.00260 -3.13880 -0.00233 3.14135 3.13906 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001344 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.704112e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 15 15 16 16 17 17 18 18 20 23 24 24 24 25 26 26 27 27 29 29 31 32 32 33 2 3 9 4 5 11 12 13 6 22 7 14 8 9 10 16 20 36 38 17 38 18 35 19 20 21 36 31 36 37 26 27 33 28 29 30 31 32 33 39 34 1.0815 1.3919 1.3907 1.5012 1.3977 1.3534 1.3622 1.357 1.3907 1.083 1.3954 1.0835 1.0834 1.3876 1.3949 1.3709 1.3858 1.5087 1.345 1.4013 1.3142 1.3844 1.0823 1.0838 1.4008 1.0814 1.2315 1.4066 1.3574 1.0166 1.3663 1.3856 1.383 1.0831 1.3892 1.0846 1.4038 1.4013 1.3942 1.0788 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 20 20 36 10 10 17 16 16 18 17 17 19 15 15 18 31 31 36 25 25 27 26 26 28 27 27 30 24 24 29 31 31 33 26 26 32 15 15 23 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 26 26 26 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 36 36 36 38 3 9 9 4 5 5 11 12 13 12 13 13 6 22 22 7 14 14 8 9 9 7 10 10 16 36 38 38 17 38 38 18 35 35 19 20 20 18 21 21 36 37 37 27 33 33 28 29 29 30 31 31 29 32 32 33 39 39 32 34 34 23 24 24 16 121.502 120.0709 118.4146 119.7149 121.1077 119.1612 112.855 112.2377 112.204 106.3189 106.7344 106.0058 119.2953 120.2515 120.453 120.3549 119.9208 119.7199 121.3522 119.2437 119.4026 121.5629 120.4676 117.93 118.6707 120.9755 122.7337 116.2775 117.0848 119.1673 123.7465 117.2177 120.2074 122.5749 119.9316 119.9046 120.163 117.7755 120.4258 121.7969 130.0215 116.3313 113.5839 118.7223 118.8692 122.4085 120.3681 118.3539 121.2776 119.486 120.7315 119.7822 116.7672 123.6922 119.5395 119.8337 120.3201 119.8461 119.1327 120.0352 120.8321 121.628 112.8085 125.5577 118.617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 22 22 5 5 14 14 6 6 8 8 2 7 9 9 36 36 38 38 20 20 38 38 20 36 10 10 38 38 10 17 16 16 35 35 17 17 19 19 36 36 37 37 31 31 37 37 25 25 33 33 25 25 27 27 26 26 28 28 27 27 30 30 24 24 29 29 31 31 39 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 16 16 20 20 20 20 36 36 36 36 38 38 17 17 17 17 38 38 18 18 18 18 20 20 20 20 31 31 31 31 36 36 36 36 27 27 27 27 33 33 33 33 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 22 6 22 7 14 7 14 8 9 8 9 2 10 2 10 16 16 17 38 18 21 18 21 23 24 23 24 16 16 18 35 18 35 15 15 19 20 19 20 15 21 15 21 29 32 29 32 15 23 15 23 28 29 28 29 32 34 32 34 30 31 30 31 24 32 24 32 33 39 33 39 26 34 26 -1.348 -179.8685 179.9426 1.4221 179.7962 2.1283 -1.4753 -179.1432 21.5501 -98.5661 142.1829 -159.9006 79.9833 -39.2677 -0.2955 179.868 -178.824 1.3395 -0.8218 179.9338 179.0143 -0.2301 -178.784 0.7765 0.462 -179.9775 0.393 178.1179 179.9622 -2.3129 -67.1693 115.0798 179.3294 -1.079 178.0911 -1.4233 -0.5329 179.9527 4.426 -174.7479 -176.8649 3.9612 0.8252 -177.859 179.4328 -0.5 -0.1384 179.9288 179.9584 -0.4788 -179.8945 0.4272 0.0366 -179.6417 -0.1123 179.395 -179.7898 -0.2825 -170.4816 9.909 6.4038 -173.2056 176.8755 -2.2599 -0.0787 -179.2141 -0.1416 -179.9196 179.8629 0.0849 -179.9796 -0.0981 0.0158 179.8973 179.7294 -0.0678 -0.0465 -179.8437 -179.6742 -0.0478 0.5292 -179.8443 179.7487 -0.2404 0.1496 -179.8395 -0.1338 179.9857 179.8554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0373052403 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 0 364.20911279999984 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8.137474 2.818528 3.732397 5.117438 0.000000 C19H12F4N2O2 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9197,-.9749,-1.349;-1.996,-1.41,-.3619;-1.2398,-2.5199,.0041;-.3162,-3.1535,-.9955;-1.3469,-3.0773,1.2813;-2.22,-2.5074,2.2015;-2.9685,-1.3806,1.8591;-3.6388,-.9119,2.5695;-2.8436,-.8454,.585;-3.634,.2567,.259;.0275,-2.3138,-1.9996;-.869,-4.2498,-1.5856;.8409,-3.5778,-.4276;-2.3118,-2.9319,3.1941;-1.1164,2.7102,-.1824;-3.0183,1.453,-.0042;-3.843,2.5343,-.3422;-3.2249,3.7466,-.5968;-3.8209,4.6126,-.8605;-1.83,3.8493,-.5195;-1.315,4.7784,-.7215;-.7534,-3.9423,1.5506;1.0317,3.7668,-.2862;.9227,1.5015,.1135;6.1341,-.3415,.4037;4.8548,.1327,.331;3.8083,-.7752,.3124;4.0058,-1.8394,.3525;2.5108,-.2848,.2365;1.6779,-.9793,.2163;2.2681,1.0968,.1817;3.3481,1.9894,.2048;4.6513,1.4996,.2787;5.4981,2.1749,.2974;-4.9162,2.4049,-.3952;.391,2.7283,-.1202;.2257,.7678,.2106;-1.709,1.5314,.0789;3.176,3.0536,.1659; 0.1983598 0.1549627 0.0972565 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= 679 679 679 679 679 MxSgAt= 39 MxSgA2= 39. 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= 666 RedAO= T EigKep= 1.99D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 9.55D-07 NBFU= 662 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= 39 MxSgA2= 39. 1 -1.11325137e+00 1.35704623e+00 1.16000824e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 6 6 6 6 6 6 1 6 8 9 9 9 1 6 6 6 6 1 6 1 1 8 7 9 6 6 1 6 1 6 6 6 1 1 6 1 7 1 -0.000227892 0.000291896 -0.000305188 0.004713607 0.000453517 -0.003717713 -0.000700654 -0.001401576 0.000256316 -0.001316643 -0.013807825 0.005758600 -0.003815292 0.004163910 0.001810067 -0.003481391 -0.000509225 0.003281857 -0.000509177 -0.003079692 0.004425795 0.001091639 -0.001091415 -0.000918846 -0.005244349 0.006197045 0.000736905 0.013421855 0.003613477 0.000898833 0.009526907 -0.001412011 -0.012163506 0.006882705 0.012488739 0.008986020 -0.014553452 0.006838870 -0.005331894 -0.000862392 0.000138307 0.001043098 -0.003559833 -0.004785941 -0.002115199 0.003397162 -0.007758654 -0.000672354 0.005567630 -0.000004859 0.000472196 0.003130601 -0.004361227 -0.000411102 0.001019589 -0.001102192 -0.000165011 0.000710524 -0.005698458 -0.000820923 -0.001699889 -0.000040731 -0.000350880 0.000283006 0.001611454 -0.001076415 -0.008766328 -0.015292039 -0.004165446 -0.001062168 0.005203303 0.000987142 -0.015337321 0.003994632 0.000066633 0.010255238 -0.002849691 -0.000223877 -0.000925516 0.005621597 0.001012597 -0.001487817 0.000457691 0.000092266 0.002688085 0.004582441 0.000663615 0.001138056 0.000094641 0.000246689 -0.002187025 0.000932700 -0.000327457 0.000095217 -0.005778967 -0.000720993 -0.003902278 -0.004079680 -0.000639402 -0.001476392 0.000316546 -0.000118762 0.000290795 0.001435801 0.000403651 0.009239071 0.005211965 0.002524227 0.002501621 0.000494335 0.000205684 -0.007043257 0.009171363 0.000573221 0.002205760 -0.000260044 -0.000200443 0.015337321 0.004868800 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1391.04863407493 -1391.04874146365 -0.000107388725 -1391.04874163972 -0.000000176063 -1391.04874262552 -0.000000985801 -1391.04874264529 -0.000000019772 -1391.04874265609 -0.000000010804 -1391.04874265666 -0.000000000568 -1391.04874265667 -0.000000000011 -1391.04874265676 -0.000000000089 -1391.04874265672 0.000000000043 -1391.04874266 10 1.385894052594e+03 -8.086774175261e+03 2.896955556489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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) PT235568.400S Wed Feb 8 16:55:44 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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.166462 0.613072 -0.779604 0.859353 0.021803 -0.190055 0.394063 0.178208 -1.043129 0.002881 -0.157984 -0.075043 -0.098163 0.170725 -0.093883 -0.357945 -0.068221 -0.373240 0.177395 0.142929 0.175962 0.173280 -0.464475 -0.191417 -0.209715 -0.178439 -0.194391 0.170069 -0.261495 0.189027 0.172801 0.330468 -0.246258 0.168620 0.176001 0.087551 0.378985 0.052626 0.181177 -0.00000 -24.72478 -24.72294 -24.71964 -24.69371 -19.18504 -19.10937 -14.36077 -14.33211 -10.44034 -10.29400 -10.28887 -10.26112 -10.25495 -10.23554 -10.23247 -10.21609 -10.20427 -10.20085 -10.19673 -10.19667 -10.19427 -10.19371 -10.19178 -10.18923 -10.18786 -10.18668 -10.18507 -1.32727 -1.24152 -1.23650 -1.22916 -1.10975 -1.05910 -0.97455 -0.95353 -0.88917 -0.86888 -0.82452 -0.80990 -0.79246 -0.77064 -0.76792 -0.75469 -0.72046 -0.68632 -0.66947 -0.64980 -0.64626 -0.63406 -0.62304 -0.60636 -0.60134 -0.58939 -0.58682 -0.56434 -0.55238 -0.53579 -0.53440 -0.51613 -0.50419 -0.50125 -0.49320 -0.48546 -0.48337 -0.48170 -0.47461 -0.46511 -0.45651 -0.45400 -0.44947 -0.44680 -0.44271 -0.43926 -0.43643 -0.43090 -0.42613 -0.42314 -0.41761 -0.41265 -0.40774 -0.39717 -0.39060 -0.38755 -0.38062 -0.37653 -0.35917 -0.35448 -0.31992 -0.31319 -0.30850 -0.28262 -0.28114 -0.27283 -0.27016 -0.25497 -0.23206 -0.07386 -0.04607 -0.03852 -0.02828 -0.02570 -0.00802 0.00116 0.01257 0.01651 0.02404 0.02694 0.02980 0.03490 0.03659 0.04394 0.04499 0.04537 0.04993 0.05150 0.05613 0.06279 0.06788 0.06948 0.07232 0.07493 0.07882 0.08191 0.09068 0.09320 0.09745 0.09935 0.10142 0.10577 0.10611 0.10850 0.11272 0.11721 0.12103 0.12299 0.12558 0.13126 0.13402 0.13543 0.14007 0.14229 0.14389 0.14665 0.14845 0.15077 0.15311 0.15586 0.15792 0.16292 0.16463 0.16727 0.17326 0.17473 0.17677 0.18089 0.18471 0.18691 0.18919 0.19010 0.19477 0.19606 0.19809 0.20091 0.20496 0.20690 0.20818 0.21093 0.21426 0.21481 0.21905 0.22063 0.22419 0.22683 0.22756 0.23107 0.23240 0.23541 0.23867 0.24100 0.24394 0.24720 0.24966 0.25218 0.25508 0.25832 0.25991 0.26225 0.26275 0.26527 0.26622 0.27001 0.27128 0.27373 0.28233 0.28574 0.29045 0.29350 0.29663 0.29901 0.30212 0.30418 0.30765 0.31156 0.31733 0.31983 0.32245 0.32558 0.33194 0.33404 0.33902 0.34277 0.34665 0.35219 0.35370 0.35569 0.35922 0.36215 0.36364 0.36937 0.37345 0.37757 0.37993 0.38494 0.38541 0.38904 0.39659 0.40039 0.40501 0.40912 0.41564 0.41651 0.42316 0.42979 0.43353 0.44436 0.44837 0.45208 0.45691 0.46397 0.46547 0.47234 0.47694 0.48640 0.48761 0.49672 0.51115 0.52155 0.52634 0.52766 0.53251 0.54077 0.54440 0.54624 0.55291 0.55780 0.56566 0.57161 0.57905 0.58147 0.58697 0.58764 0.59394 0.59881 0.60318 0.60960 0.61169 0.61496 0.61901 0.62548 0.63141 0.63891 0.64253 0.65133 0.65415 0.66115 0.66477 0.67304 0.67825 0.68755 0.69192 0.69274 0.69834 0.70171 0.70730 0.71044 0.71559 0.72111 0.72489 0.72838 0.73048 0.74023 0.74729 0.74913 0.76244 0.76695 0.76739 0.78337 0.78501 0.79570 0.80398 0.80443 0.80892 0.82061 0.82632 0.83570 0.83966 0.84330 0.84843 0.85375 0.85878 0.86677 0.87923 0.88511 0.88989 0.89809 0.90406 0.90989 0.91217 0.91939 0.93129 0.93866 0.94489 0.94926 0.96170 0.96890 0.97904 0.98229 0.98722 0.99372 1.00134 1.01168 1.01465 1.01967 1.02568 1.02892 1.04103 1.04407 1.05030 1.05379 1.06292 1.06358 1.07164 1.07538 1.08174 1.09580 1.10129 1.10676 1.11419 1.11933 1.14090 1.14162 1.15226 1.15428 1.16094 1.17760 1.18615 1.20077 1.21420 1.22302 1.23669 1.24755 1.27708 1.28475 1.29906 1.31544 1.32564 1.32819 1.34025 1.35796 1.37736 1.39417 1.40003 1.40940 1.41655 1.42708 1.42888 1.43221 1.44590 1.45704 1.46795 1.47291 1.48119 1.48851 1.49703 1.50567 1.50715 1.51129 1.52470 1.53007 1.53729 1.54396 1.54531 1.54964 1.55214 1.55587 1.55842 1.56308 1.56558 1.56826 1.57288 1.58046 1.58283 1.58687 1.59639 1.61078 1.61189 1.63610 1.64849 1.66246 1.66895 1.67244 1.67631 1.68312 1.69580 1.70290 1.71404 1.72048 1.72904 1.73788 1.74664 1.75060 1.75780 1.76098 1.77668 1.78936 1.80459 1.81758 1.82858 1.85147 1.87379 1.88428 1.89001 1.89360 1.89851 1.90239 1.91144 1.91946 1.92509 1.92788 1.93289 1.94450 1.94716 1.95365 1.95508 1.97535 1.97858 1.98387 1.98805 1.99485 2.00763 2.01207 2.01546 2.02269 2.02911 2.03535 2.04662 2.05475 2.06765 2.07215 2.08153 2.08934 2.09105 2.10773 2.11955 2.12537 2.14824 2.15615 2.17321 2.18518 2.22391 2.23098 2.24255 2.24989 2.26508 2.28171 2.32156 2.33300 2.34113 2.35365 2.37925 2.40305 2.41220 2.41707 2.42856 2.44591 2.45142 2.46253 2.47866 2.51393 2.51941 2.55960 2.57410 2.62170 2.63131 2.63556 2.64418 2.65232 2.67328 2.68897 2.70829 2.70896 2.71480 2.71896 2.72331 2.73084 2.73154 2.74160 2.74595 2.75637 2.75968 2.76232 2.76985 2.77932 2.78081 2.78919 2.79325 2.80273 2.80456 2.81017 2.81758 2.82684 2.83176 2.85101 2.85864 2.87437 2.87833 2.88840 2.89429 2.89930 2.90930 2.93190 2.93665 2.94068 2.95632 2.96476 2.96874 2.98489 3.02064 3.03873 3.04530 3.07536 3.07764 3.08118 3.10276 3.12339 3.13308 3.15711 3.18092 3.18520 3.21769 3.24509 3.27147 3.30400 3.34195 3.34932 3.35946 3.36595 3.37167 3.40045 3.43651 3.45441 3.47980 3.50167 3.51357 3.51750 3.53093 3.55901 3.59108 3.61556 3.62315 3.66125 3.68879 3.70608 3.71039 3.74328 3.75153 3.76486 3.77262 3.77535 3.78346 3.79130 3.84594 3.88073 3.89072 3.90746 3.91784 3.92162 3.95016 3.95363 3.96895 3.97592 3.98262 4.00196 4.01363 4.04107 4.09414 4.10071 4.10876 4.14095 4.15403 4.16066 4.17785 4.17955 4.19149 4.20466 4.27509 4.48576 4.55841 4.69590 4.83201 4.84726 4.85254 4.87483 4.91174 4.92781 5.06421 5.11757 5.12606 5.22603 5.32389 5.45572 5.80307 5.91096 6.31812 6.32613 6.36889 6.38422 6.38857 6.40330 6.41943 6.44224 6.50364 6.72147 6.72643 6.75464 23.50223 23.58667 23.64749 23.69483 23.87279 23.91625 23.92599 23.94720 23.95354 23.96465 23.97443 24.04464 24.06481 24.07363 24.08079 24.10172 24.14216 24.17618 24.18685 35.64191 35.71756 49.97068 50.04360 66.75449 66.76955 66.79213 66.82565 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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.182259 0.148445 -0.239899 0.429655 0.047678 -0.358197 0.415585 0.169079 -0.678519 -0.023764 -0.110137 -0.069001 -0.083869 0.175123 0.011682 -0.307234 -0.110856 -0.321694 0.180437 -0.007413 0.177821 0.172793 -0.472774 -0.195798 -0.223644 -0.196117 -0.013294 0.172631 -0.283311 0.202084 0.132743 0.201868 -0.214237 0.172515 0.177731 0.077188 0.386777 0.090464 0.185200 -0.00000 -2.91864444e+00 -1.93906156e-01 9.95201688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4185 -0.4929 2.5296 7.8533 -155.7502 -156.9197 -150.3050 -12.9701 -2.2591 -11.7813 -1.4252 -2.5947 4.0200 -12.9701 -2.2591 -11.7813 -136.5623 -45.8759 -0.7560 -52.5216 62.6737 -10.3882 -19.2435 -33.4018 22.6159 28.4958 -7807.0919 -5490.1828 -812.7532 -51.2675 -34.2610 -364.6273 -112.8946 -57.6364 19.8084 -1836.7339 -1326.1756 -1030.8180 -27.0976 42.6252 25.3006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1391.0487427 3.529E-9 2.8E-6 -1.0020932,-3.6892546,4.6913479,-11.2388778,-0.536134,5.8742922 C01 [X(C19H12F4N2O2)] 2.6401086 0.1082103 1.6014457 0.000000887 -0.000001191 0.000001608 0.000005993 -0.000005770 0.000000829 -0.000001625 0.000003500 0.000005838 0.000004324 -0.000006116 -0.000000929 -0.000000093 0.000000352 -0.000003985 0.000004571 -0.000005651 0.000002670 -0.000003280 0.000002326 0.000004242 -0.000000483 -0.000003110 0.000001192 0.000002677 -0.000005677 -0.000001241 -0.000000987 0.000003385 0.000001663 0.000002407 0.000000787 0.000000732 0.000004962 0.000001328 0.000000373 0.000002906 0.000002144 -0.000000635 0.000000100 -0.000001533 0.000000715 -0.000001004 0.000000459 -0.000000398 -0.000002462 -0.000007104 0.000001426 -0.000001020 -0.000000740 0.000003295 -0.000003213 -0.000003051 0.000000305 -0.000002788 -0.000002858 0.000001581 -0.000000258 -0.000002336 -0.000000263 -0.000003092 -0.000000584 0.000000959 0.000002227 -0.000000202 0.000000609 -0.000002852 -0.000001066 -0.000001160 -0.000003732 -0.000001014 -0.000007031 -0.000003747 0.000006050 -0.000003204 0.000006516 0.000002555 -0.000002050 -0.000001624 0.000003860 -0.000001580 0.000002123 0.000003209 -0.000002081 0.000003172 -0.000000229 -0.000001450 0.000000168 0.000004389 -0.000000254 -0.000000555 0.000002100 0.000000844 -0.000000988 0.000002599 -0.000001944 -0.000001142 0.000003550 -0.000002118 -0.000001228 0.000004466 -0.000002827 -0.000001856 -0.000003487 0.000001602 -0.000001779 0.000001375 0.000002656 -0.000000585 0.000001013 0.000001574 -0.000000539 -0.000000811 0.000000211 -0.000002102 0.000003084 -0.000001773 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.95,.925,-.8628;1.8071,1.2611,.1552;.9634,2.326,.4579;.2537,3.0508,-.6487;.7869,2.7553,1.7762;1.4623,2.1014,2.801;2.294,1.0173,2.518;2.8126,.484,3.3056;2.4519,.6097,1.2011;3.3206,-.4512,.9452;.1489,2.3126,-1.7781;.8898,4.2025,-1.0018;-1.007,3.4117,-.2994;1.3338,2.4264,3.8265;1.0137,-2.8607,-.2486;2.8039,-1.6185,.4453;3.708,-2.6574,.1869;3.1877,-3.8416,-.3066;3.8473,-4.6746,-.5202;1.8105,-3.9577,-.5349;1.3727,-4.8647,-.9286;.1286,3.5868,1.9958;-1.0379,-3.9118,-.9028;-1.0721,-1.6964,-.2748;-6.2737,.0851,-.9142;-4.9959,-.3737,-.7608;-3.9919,.5363,-.4719;-4.2202,1.5905,-.3729;-2.6953,.0617,-.3192;-1.8944,.7587,-.0972;-2.4117,-1.3066,-.4532;-3.4498,-2.2021,-.7434;-4.7516,-1.7279,-.8992;-5.5662,-2.4057,-1.1239;4.765,-2.5185,.3738;-.4724,-2.8918,-.5073;-.4295,-.9727,.0364;1.5086,-1.7107,.243;-3.2466,-3.2565,-.8465; Gaussian 16 GINC-PIMPOLLAR MLEIFERM Optimization CONF9 octanol EM64L-G16RevC.01 111 C1[X(C19H12F4N2O2)] 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.95,.925,-.8628;1.8071,1.2611,.1552;.9634,2.326,.4579;.2537,3.0508,-.6487;.7869,2.7553,1.7762;1.4623,2.1014,2.801;2.294,1.0173,2.518;2.8126,.484,3.3056;2.4519,.6097,1.2011;3.3206,-.4512,.9452;.1489,2.3126,-1.7781;.8898,4.2025,-1.0018;-1.007,3.4117,-.2994;1.3338,2.4264,3.8265;1.0137,-2.8607,-.2486;2.8039,-1.6185,.4453;3.7081,-2.6574,.1869;3.1877,-3.8416,-.3066;3.8473,-4.6746,-.5202;1.8105,-3.9577,-.5349;1.3727,-4.8647,-.9286;.1286,3.5868,1.9958;-1.0379,-3.9118,-.9028;-1.0721,-1.6964,-.2748;-6.2737,.0851,-.9142;-4.9959,-.3737,-.7608;-3.9919,.5363,-.4719;-4.2202,1.5905,-.3729;-2.6953,.0617,-.3192;-1.8944,.7587,-.0972;-2.4117,-1.3066,-.4532;-3.4498,-2.2021,-.7434;-4.7516,-1.7279,-.8992;-5.5662,-2.4057,-1.1239;4.765,-2.5185,.3738;-.4724,-2.8918,-.5073;-.4295,-.9727,.0364;1.5086,-1.7107,.243;-3.2466,-3.2565,-.8465; Optimization CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 12 12 12 12 1 12 1 1 16 14 19 12 12 1 12 1 12 12 12 1 1 12 1 14 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 0 2 1 0 0 1 0 1 0 0 0 1 1 0 1 2 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/picolinafen/gaussian/octanol/CONF9/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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 15 15 16 16 17 17 18 18 20 23 24 24 24 25 26 26 27 27 29 29 31 32 32 33 2 3 9 4 5 11 12 13 6 22 7 14 8 9 10 16 20 36 38 17 38 18 35 19 20 21 36 31 36 37 26 27 33 28 29 30 31 32 33 39 34 1.0815 1.3919 1.3907 1.5012 1.3977 1.3534 1.3622 1.357 1.3907 1.083 1.3954 1.0835 1.0834 1.3876 1.3949 1.3709 1.3858 1.5087 1.345 1.4013 1.3142 1.3844 1.0823 1.0838 1.4008 1.0814 1.2315 1.4066 1.3574 1.0166 1.3663 1.3856 1.383 1.0831 1.3892 1.0846 1.4038 1.4013 1.3942 1.0788 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 20 20 36 10 10 17 16 16 18 17 17 19 15 15 18 31 31 36 25 25 27 26 26 28 27 27 30 24 24 29 31 31 33 26 26 32 15 15 23 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 26 26 26 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 36 36 36 38 3 9 9 4 5 5 11 12 13 12 13 13 6 22 22 7 14 14 8 9 9 7 10 10 16 36 38 38 17 38 38 18 35 35 19 20 20 18 21 21 36 37 37 27 33 33 28 29 29 30 31 31 29 32 32 33 39 39 32 34 34 23 24 24 16 121.502 120.0709 118.4146 119.7149 121.1077 119.1612 112.855 112.2377 112.204 106.3189 106.7344 106.0058 119.2953 120.2515 120.453 120.3549 119.9208 119.7199 121.3522 119.2437 119.4026 121.5629 120.4676 117.93 118.6707 120.9755 122.7337 116.2775 117.0848 119.1673 123.7465 117.2177 120.2074 122.5749 119.9316 119.9046 120.163 117.7755 120.4258 121.7969 130.0215 116.3313 113.5839 118.7223 118.8692 122.4085 120.3681 118.3539 121.2776 119.486 120.7315 119.7822 116.7672 123.6922 119.5395 119.8337 120.3201 119.8461 119.1327 120.0352 120.8321 121.628 112.8085 125.5577 118.617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 22 22 5 5 14 14 6 6 8 8 2 7 9 9 36 36 38 38 20 20 38 38 20 36 10 10 38 38 10 17 16 16 35 35 17 17 19 19 36 36 37 37 31 31 37 37 25 25 33 33 25 25 27 27 26 26 28 28 27 27 30 30 24 24 29 29 31 31 39 39 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 32 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 16 16 20 20 20 20 36 36 36 36 38 38 17 17 17 17 38 38 18 18 18 18 20 20 20 20 31 31 31 31 36 36 36 36 27 27 27 27 33 33 33 33 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 22 6 22 7 14 7 14 8 9 8 9 2 10 2 10 16 16 17 38 18 21 18 21 23 24 23 24 16 16 18 35 18 35 15 15 19 20 19 20 15 21 15 21 29 32 29 32 15 23 15 23 28 29 28 29 32 34 32 34 30 31 30 31 24 32 24 32 33 39 33 39 26 34 26 34 -1.348 -179.8685 179.9426 1.4221 179.7962 2.1283 -1.4753 -179.1432 21.5501 -98.5661 142.1829 -159.9006 79.9833 -39.2677 -0.2955 179.868 -178.824 1.3395 -0.8218 179.9338 179.0143 -0.2301 -178.784 0.7765 0.462 -179.9775 0.393 178.1179 179.9622 -2.3129 -67.1693 115.0798 179.3294 -1.079 178.0911 -1.4233 -0.5329 179.9527 4.426 -174.7479 -176.8649 3.9612 0.8252 -177.859 179.4328 -0.5 -0.1384 179.9288 179.9584 -0.4788 -179.8945 0.4272 0.0366 -179.6417 -0.1123 179.395 -179.7898 -0.2825 -170.4816 9.909 6.4038 -173.2056 176.8755 -2.2599 -0.0787 -179.2141 -0.1416 -179.9196 179.8629 0.0849 -179.9796 -0.0981 0.0158 179.8973 179.7294 -0.0678 -0.0465 -179.8437 -179.6742 -0.0478 0.5292 -179.8443 179.7487 -0.2404 0.1496 -179.8395 -0.1338 179.9857 179.8554 -0.0251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00289 0.00407 0.00647 0.00936 0.01436 0.01557 0.01579 0.01703 0.01755 0.01760 0.01774 0.01811 0.01869 0.01976 0.02011 0.02124 0.02328 0.02354 0.02409 0.02439 0.02558 0.02605 0.02632 0.02642 0.02717 0.02743 0.02949 0.02954 0.03002 0.03108 0.04313 0.04740 0.07414 0.10470 0.10494 0.10811 0.10882 0.11057 0.11349 0.11623 0.11654 0.11806 0.12000 0.12365 0.12447 0.12550 0.13117 0.16772 0.17559 0.17964 0.18227 0.18404 0.18644 0.18745 0.19193 0.19732 0.20184 0.20482 0.21152 0.21783 0.22026 0.22761 0.23120 0.23561 0.23958 0.24257 0.26281 0.27361 0.28243 0.30054 0.31351 0.31803 0.32510 0.32707 0.33184 0.33793 0.35708 0.35859 0.35873 0.36032 0.36052 0.36148 0.36193 0.36308 0.36468 0.36568 0.37032 0.37828 0.38613 0.40037 0.40660 0.41471 0.42916 0.43175 0.43455 0.44459 0.45667 0.46674 0.46862 0.47069 0.47272 0.47584 0.49333 0.50003 0.50436 0.51397 0.52030 0.53273 0.57914 0.74670 Angle between quadratic step and forces= 78.37 degrees. 1 2 0.00027506 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.04366 2.63039 2.62798 2.83685 2.64121 2.55747 2.57427 2.56439 2.62797 2.04663 2.63687 2.04744 2.04731 2.62211 2.63594 2.59067 2.61874 2.85111 2.54171 2.64803 2.48351 2.61611 2.04517 2.04810 2.64715 2.04347 2.32722 2.65805 2.56510 1.92105 2.58186 2.61834 2.61341 2.04683 2.62512 2.04962 2.65289 2.64806 2.63465 2.03855 2.04715 2.12061 2.09563 2.06672 2.08942 2.11373 2.07976 1.96969 1.95892 1.95833 1.85561 1.86287 1.85015 2.08210 2.09878 2.10230 2.10059 2.09301 2.08951 2.11800 2.08120 2.08397 2.12167 2.10256 2.05827 2.07119 2.11142 2.14211 2.02943 2.04352 2.07986 2.15978 2.04584 2.09801 2.13934 2.09320 2.09273 2.09724 2.05557 2.10183 2.12576 2.26930 2.03036 1.98241 2.07210 2.07466 2.13643 2.10082 2.06567 2.11669 2.08542 2.10716 2.09059 2.03797 2.15884 2.08636 2.09149 2.09998 2.09171 2.07926 2.09501 2.10892 2.12281 1.96888 2.19140 2.07026 -0.02353 -3.13930 3.14059 0.02482 3.13803 0.03715 -0.02575 -3.12664 0.37612 -1.72030 2.48156 -2.79079 1.39597 -0.68535 -0.00516 3.13929 -3.12107 0.02338 -0.01434 3.14044 3.12439 -0.00402 -3.12037 0.01355 0.00806 -3.14120 0.00686 3.10874 3.14093 -0.04037 -1.17232 2.00852 3.12989 -0.01883 3.10828 -0.02484 -0.00930 3.14077 0.07725 -3.04993 -3.08687 0.06914 0.01440 -3.10423 3.13169 -0.00873 -0.00241 3.14035 3.14087 -0.00836 -3.13975 0.00746 0.00064 -3.13534 -0.00196 3.13103 -3.13792 -0.00493 -2.97547 0.17294 0.11177 -3.02301 3.08706 -0.03944 -0.00137 -3.12788 -0.00247 -3.14019 3.13920 0.00148 -3.14124 -0.00171 0.00028 3.13980 3.13687 -0.00118 -0.00081 -3.13886 -3.13591 -0.00083 0.00924 -3.13888 3.13721 -0.00420 0.00261 -3.13879 -0.00233 3.14134 3.13907 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00000 0.00004 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00042 0.00043 0.00042 0.00038 0.00040 0.00039 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00010 -0.00011 -0.00001 -0.00000 0.00004 0.00003 0.00000 -0.00001 0.00018 0.00018 0.00022 0.00022 -0.00003 -0.00007 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00003 0.00001 0.00002 -0.00013 -0.00012 0.00019 0.00020 0.00023 0.00023 -0.00008 -0.00008 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00000 0.00004 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00042 0.00043 0.00042 0.00038 0.00040 0.00039 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00010 -0.00011 -0.00001 -0.00000 0.00004 0.00003 0.00000 -0.00001 0.00018 0.00018 0.00022 0.00022 -0.00003 -0.00007 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00003 0.00001 0.00002 -0.00013 -0.00012 0.00019 0.00020 0.00023 0.00023 -0.00008 -0.00008 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 2.04366 2.63040 2.62796 2.83685 2.64120 2.55747 2.57428 2.56439 2.62798 2.04662 2.63685 2.04744 2.04731 2.62213 2.63592 2.59068 2.61874 2.85112 2.54171 2.64803 2.48352 2.61611 2.04517 2.04810 2.64715 2.04346 2.32723 2.65805 2.56510 1.92105 2.58188 2.61834 2.61341 2.04683 2.62513 2.04963 2.65289 2.64806 2.63465 2.03855 2.04715 2.12060 2.09563 2.06673 2.08938 2.11372 2.07980 1.96968 1.95891 1.95834 1.85561 1.86287 1.85015 2.08209 2.09879 2.10230 2.10059 2.09301 2.08951 2.11800 2.08120 2.08396 2.12167 2.10254 2.05829 2.07118 2.11141 2.14211 2.02944 2.04350 2.07986 2.15979 2.04583 2.09801 2.13934 2.09320 2.09273 2.09724 2.05557 2.10182 2.12576 2.26932 2.03035 1.98242 2.07210 2.07465 2.13644 2.10082 2.06566 2.11669 2.08541 2.10716 2.09061 2.03798 2.15883 2.08636 2.09150 2.09998 2.09171 2.07925 2.09501 2.10892 2.12280 1.96889 2.19139 2.07025 -0.02357 -3.13931 3.14056 0.02482 3.13805 0.03716 -0.02574 -3.12664 0.37653 -1.71987 2.48198 -2.79041 1.39637 -0.68496 -0.00517 3.13928 -3.12105 0.02340 -0.01433 3.14045 3.12440 -0.00400 -3.12037 0.01355 0.00806 -3.14121 0.00685 3.10875 3.14092 -0.04037 -1.17242 2.00841 3.12988 -0.01883 3.10832 -0.02481 -0.00930 3.14076 0.07742 -3.04975 -3.08666 0.06936 0.01438 -3.10429 3.13169 -0.00874 -0.00243 3.14033 3.14089 -0.00832 -3.13976 0.00744 0.00065 -3.13534 -0.00194 3.13107 -3.13791 -0.00491 -2.97560 0.17282 0.11195 -3.02281 3.08729 -0.03921 -0.00146 -3.12795 -0.00248 -3.14020 3.13919 0.00148 -3.14123 -0.00170 0.00028 3.13981 3.13687 -0.00119 -0.00081 -3.13887 -3.13588 -0.00081 0.00926 -3.13886 3.13718 -0.00422 0.00259 -3.13880 -0.00233 3.14135 3.13907 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001427 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.384667e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 15 15 16 16 17 17 18 18 20 23 24 24 24 25 26 26 27 27 29 29 31 32 32 33 2 3 9 4 5 11 12 13 6 22 7 14 8 9 10 16 20 36 38 17 38 18 35 19 20 21 36 31 36 37 26 27 33 28 29 30 31 32 33 39 34 1.0815 1.3919 1.3907 1.5012 1.3977 1.3534 1.3622 1.357 1.3907 1.083 1.3954 1.0835 1.0834 1.3876 1.3949 1.3709 1.3858 1.5087 1.345 1.4013 1.3142 1.3844 1.0823 1.0838 1.4008 1.0814 1.2315 1.4066 1.3574 1.0166 1.3663 1.3856 1.383 1.0831 1.3892 1.0846 1.4038 1.4013 1.3942 1.0788 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 20 20 36 10 10 17 16 16 18 17 17 19 15 15 18 31 31 36 25 25 27 26 26 28 27 27 30 24 24 29 31 31 33 26 26 32 15 15 23 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 26 26 26 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 36 36 36 38 3 9 9 4 5 5 11 12 13 12 13 13 6 22 22 7 14 14 8 9 9 7 10 10 16 36 38 38 17 38 38 18 35 35 19 20 20 18 21 21 36 37 37 27 33 33 28 29 29 30 31 31 29 32 32 33 39 39 32 34 34 23 24 24 16 121.502 120.0709 118.4146 119.7149 121.1077 119.1612 112.855 112.2377 112.204 106.3189 106.7344 106.0058 119.2953 120.2515 120.453 120.3549 119.9208 119.7199 121.3522 119.2437 119.4026 121.5629 120.4676 117.93 118.6707 120.9755 122.7337 116.2775 117.0848 119.1673 123.7465 117.2177 120.2074 122.5749 119.9316 119.9046 120.163 117.7755 120.4258 121.7969 130.0215 116.3313 113.5839 118.7223 118.8692 122.4085 120.3681 118.3539 121.2776 119.486 120.7315 119.7822 116.7672 123.6922 119.5395 119.8337 120.3201 119.8461 119.1327 120.0352 120.8321 121.628 112.8085 125.5577 118.617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 22 22 5 5 14 14 6 6 8 8 2 7 9 9 36 36 38 38 20 20 38 38 20 36 10 10 38 38 10 17 16 16 35 35 17 17 19 19 36 36 37 37 31 31 37 37 25 25 33 33 25 25 27 27 26 26 28 28 27 27 30 30 24 24 29 29 31 31 39 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 16 16 20 20 20 20 36 36 36 36 38 38 17 17 17 17 38 38 18 18 18 18 20 20 20 20 31 31 31 31 36 36 36 36 27 27 27 27 33 33 33 33 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 22 6 22 7 14 7 14 8 9 8 9 2 10 2 10 16 16 17 38 18 21 18 21 23 24 23 24 16 16 18 35 18 35 15 15 19 20 19 20 15 21 15 21 29 32 29 32 15 23 15 23 28 29 28 29 32 34 32 34 30 31 30 31 24 32 24 32 33 39 33 39 26 34 26 -1.348 -179.8685 179.9426 1.4221 179.7962 2.1283 -1.4753 -179.1432 21.5501 -98.5661 142.1829 -159.9006 79.9833 -39.2677 -0.2955 179.868 -178.824 1.3395 -0.8218 179.9338 179.0143 -0.2301 -178.784 0.7765 0.462 -179.9775 0.393 178.1179 179.9622 -2.3129 -67.1693 115.0798 179.3294 -1.079 178.0911 -1.4233 -0.5329 179.9527 4.426 -174.7479 -176.8649 3.9612 0.8252 -177.859 179.4328 -0.5 -0.1384 179.9288 179.9584 -0.4788 -179.8945 0.4272 0.0366 -179.6417 -0.1123 179.395 -179.7898 -0.2825 -170.4816 9.909 6.4038 -173.2056 176.8755 -2.2599 -0.0787 -179.2141 -0.1416 -179.9196 179.8629 0.0849 -179.9796 -0.0981 0.0158 179.8973 179.7294 -0.0678 -0.0465 -179.8437 -179.6742 -0.0478 0.5292 -179.8443 179.7487 -0.2404 0.1496 -179.8395 -0.1338 179.9857 179.8554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 693 A 666 A 666 1068 693 96 96 2412.9123062989 39 39 39 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 -0.0391755118 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.081460 0.000000 2.163379 1.391941 0.000000 2.728115 2.502527 1.501199 0.000000 3.415685 2.429244 1.397669 2.500366 0.000000 3.878742 2.797363 2.406147 3.776576 1.390660 0.000000 3.399448 2.424739 2.779806 4.280910 2.417078 1.395371 0.000000 4.279488 3.397095 3.862938 5.364099 3.406081 2.166538 1.083389 0.000000 2.147249 1.390666 2.390329 3.770022 2.776077 2.400859 1.387563 2.138949 0.000000 2.653526 2.418017 3.675171 4.920478 4.170378 3.662382 2.384145 2.589295 1.394878 0.000000 2.451040 2.755588 2.379781 1.353355 3.638183 4.768445 4.973551 6.023626 4.132751 5.011523 0.000000 3.447478 3.291159 2.378482 1.362246 3.134046 4.382157 4.950348 6.006512 4.494526 5.599683 2.173321 0.000000 3.904503 3.570883 2.373773 1.357019 2.820844 4.174562 4.956585 6.013088 4.697536 5.932930 2.175010 2.171786 0.000000 4.962171 3.880811 3.390424 4.645846 2.147307 1.083456 2.149406 2.496251 3.382844 4.531050 5.729651 5.163704 4.844911 0.000000 3.947884 4.216877 5.234859 5.973619 5.974185 5.841575 4.932788 5.201511 4.026647 3.542979 5.463590 7.104326 6.590089 6.683040 0.000000 2.984903 3.061030 4.352790 5.431698 4.996980 4.602918 3.391691 3.549951 2.379084 1.370925 5.238959 6.296166 6.354593 5.473159 2.286802 0.000000 4.126324 4.355394 5.695710 6.724249 6.352673 5.875615 4.575678 4.516248 3.644240 2.364817 6.421134 7.510925 7.700845 6.687986 2.736914 1.401279 0.000000 4.955987 5.306285 6.600837 7.498749 7.322608 6.924795 5.690823 5.647931 4.756919 3.616493 7.019583 8.394684 8.378917 7.733516 2.385768 2.377946 1.384385 0.000000 5.922232 6.312774 7.634267 8.521342 8.357214 7.914082 6.636350 6.505289 5.730081 4.501300 8.005142 9.369168 9.434079 8.696926 3.375414 3.370547 2.142069 1.083807 0.000000 4.895754 5.264274 6.417839 7.180317 7.173128 6.925494 5.857031 5.956721 4.928126 4.094699 6.604874 8.225268 7.893225 7.746395 1.385777 2.723878 2.410904 1.400811 2.159304 0.000000 5.818862 6.236138 7.334636 7.999204 8.107051 7.902224 6.879407 6.972140 5.972412 5.175364 7.330377 9.080387 8.634769 8.704820 2.146502 3.804447 3.401523 2.174374 2.515229 1.081355 0.000000 4.309730 3.407940 2.156765 2.701118 1.083027 2.152576 3.400592 4.306612 3.859061 5.253400 3.983243 3.153390 2.566727 2.480012 6.884116 6.054454 7.421227 8.357013 9.402640 8.133456 9.029315 0.000000 5.685435 5.997693 6.690789 7.085953 7.413278 7.491824 6.862884 7.201356 6.086768 5.864042 6.396717 8.340708 7.348388 8.256140 2.396175 4.672880 5.028421 4.268052 4.959192 2.872459 2.592314 8.123485 0.000000 4.043610 4.149898 4.567265 4.943048 5.242150 5.505196 5.147284 5.715254 4.462599 4.725934 4.452312 6.258966 5.108618 6.293389 2.388850 3.943059 4.897582 4.769536 5.755873 3.672950 4.054986 5.874482 2.302898 0.000000 8.266672 8.235680 7.699360 7.174433 8.013764 8.815587 9.276572 10.026287 8.993648 9.787515 6.852553 8.262988 6.259606 9.264450 7.888365 9.335576 10.410041 10.261865 11.191254 9.046691 9.108723 7.856188 6.586976 5.535283 0.000000 7.067089 7.056454 6.654898 6.268846 7.047584 7.779592 8.113507 8.845589 7.764438 8.490070 5.892401 7.459370 5.518531 8.303594 6.524023 7.990092 9.048367 8.899688 9.836582 7.695718 7.794714 7.038861 5.310737 4.169226 1.366262 0.000000 5.967432 5.877680 5.349991 4.937467 5.728397 6.550556 6.977344 7.782870 6.657822 7.513708 4.691185 6.128028 4.148156 7.100100 6.053535 7.187984 8.362001 8.410702 9.413230 7.339511 7.626229 5.689752 5.356975 3.680931 2.367686 1.385567 0.000000 6.225316 6.059372 5.301027 4.714235 5.571912 6.528819 7.149859 8.013451 6.925031 7.922715 4.645955 5.773262 3.694174 7.012845 6.871821 7.765616 9.011945 9.186333 10.215551 8.196249 8.559194 5.339269 6.378289 4.552358 2.603114 2.147186 1.083136 0.000000 4.756011 4.683498 4.372263 4.211819 4.875585 5.584025 5.818556 6.607104 5.394888 6.168669 3.909492 5.519489 3.751407 6.245928 4.722499 5.800731 6.975140 7.060139 8.079522 6.041931 6.417981 5.075364 4.344686 2.393296 3.627631 2.382803 1.389154 2.159933 0.000000 3.923440 3.743978 3.306310 3.189418 3.832148 4.633551 4.944551 5.814622 4.538478 5.454020 3.068448 4.519989 2.804854 5.347675 4.645372 5.293290 6.567916 6.858104 7.916193 6.013501 6.556523 4.058486 4.816161 2.595202 4.505512 3.367843 2.142279 2.485429 1.084614 0.000000 4.916608 4.976169 5.041601 5.111746 5.630344 6.100245 6.030991 6.680466 5.483063 5.962125 4.627203 6.446055 4.925422 6.802987 3.767026 5.301640 6.299703 6.148276 7.107977 4.986234 5.216180 6.032954 2.979315 1.406581 4.130861 2.764600 2.427686 3.416165 1.403846 2.158650 0.000000 6.241111 6.358973 6.436079 6.427891 6.990954 7.430447 7.347948 7.926322 6.820348 7.194104 5.865480 7.740666 6.138346 8.073996 4.538860 6.392359 7.232410 6.850943 7.707855 5.549494 5.511911 7.336148 2.960698 2.475658 3.637929 2.394514 2.804709 3.887710 2.423667 3.406293 1.401294 0.000000 7.207706 7.284407 7.137007 6.924688 7.611267 8.183374 8.297813 8.932487 7.859115 8.378056 6.411913 8.185687 6.387269 8.753406 5.911414 7.674954 8.579583 8.237197 9.097680 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4.966423 3.404798 4.302467 2.157219 1.078754 2.145807 2.486289 8.137474 2.818528 3.732397 5.117438 0.000000 C19H12F4N2O2 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 0 364.20911279999984 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0.1983598 0.1549627 0.0972565 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= 666 RedAO= T EigKep= 1.99D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 9.55D-07 NBFU= 662 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= 39 MxSgA2= 39. 1 Closed 1 1 1 -1391.04874265665 -1391.04874266 1 1.385894052251e+03 -8.086774178414e+03 2.896955559985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12064 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= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.43D-14 1.00D-09 XBig12= 3.67D+02 8.77D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.43D-14 1.00D-09 XBig12= 6.94D+01 1.64D+00. 117 vectors produced by pass 2 Test12= 5.43D-14 1.00D-09 XBig12= 5.07D-01 9.79D-02. 117 vectors produced by pass 3 Test12= 5.43D-14 1.00D-09 XBig12= 2.43D-03 6.21D-03. 117 vectors produced by pass 4 Test12= 5.43D-14 1.00D-09 XBig12= 6.80D-06 1.88D-04. 117 vectors produced by pass 5 Test12= 5.43D-14 1.00D-09 XBig12= 1.37D-08 5.59D-06. 54 vectors produced by pass 6 Test12= 5.43D-14 1.00D-09 XBig12= 2.30D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 5.43D-14 1.00D-09 XBig12= 3.71D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.85D-14 Solved reduced A of dimension 759 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.722 -52.111 386.343 -1.934 -37.913 229.352 444.482 -49.495 436.770 -3.171 -41.976 272.015 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45330.600S Wed Feb 8 18:31:05 2023 -24.72478 -24.72294 -24.71964 -24.69371 -19.18504 -19.10937 -14.36077 -14.33211 -10.44034 -10.29400 -10.28887 -10.26112 -10.25495 -10.23554 -10.23247 -10.21609 -10.20427 -10.20085 -10.19673 -10.19667 -10.19427 -10.19371 -10.19178 -10.18923 -10.18786 -10.18668 -10.18507 -1.32727 -1.24152 -1.23650 -1.22916 -1.10975 -1.05910 -0.97455 -0.95353 -0.88917 -0.86888 -0.82452 -0.80990 -0.79246 -0.77064 -0.76792 -0.75469 -0.72046 -0.68632 -0.66947 -0.64980 -0.64626 -0.63406 -0.62304 -0.60636 -0.60134 -0.58939 -0.58682 -0.56434 -0.55238 -0.53579 -0.53440 -0.51613 -0.50419 -0.50125 -0.49320 -0.48546 -0.48337 -0.48170 -0.47461 -0.46511 -0.45651 -0.45400 -0.44947 -0.44680 -0.44271 -0.43926 -0.43643 -0.43090 -0.42613 -0.42314 -0.41761 -0.41265 -0.40774 -0.39717 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.182259 0.148445 -0.239899 0.429655 0.047678 -0.358197 0.415585 0.169079 -0.678519 -0.023764 -0.110137 -0.069001 -0.083869 0.175123 0.011682 -0.307234 -0.110856 -0.321694 0.180437 -0.007413 0.177821 0.172793 -0.472774 -0.195798 -0.223644 -0.196117 -0.013294 0.172631 -0.283311 0.202084 0.132743 0.201868 -0.214237 0.172515 0.177731 0.077188 0.386777 0.090464 0.185200 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 13 15 16 17 18 20 23 24 25 26 27 29 31 32 33 36 38 C C C C C C C O F F F C C C C C O N F C C C C C C C N 0.330703 -0.239899 0.429655 0.220471 -0.183075 0.584664 -0.678519 -0.023764 -0.110137 -0.069001 -0.083869 0.011682 -0.307234 0.066875 -0.141257 0.170409 -0.472774 0.190979 -0.223644 -0.196117 0.159337 -0.081227 0.132743 0.387068 -0.041722 0.077188 0.090464 0.00000 -2.91864404e+00 -1.93905790e-01 9.95201642e-01 4.03721703e+02 -5.21106519e+01 3.86343400e+02 -1.93393790e+00 -3.79133735e+01 2.29352187e+02 -4.0235 0.0004 0.0008 0.0010 3.8064 9.1470 16.8013 25.2702 27.8400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3836 24.8445 27.5781 28.5651 40.6199 45.1813 64.6644 67.6303 131.2839 143.2183 149.0957 176.9664 201.3023 216.8412 232.7268 278.4187 300.3231 334.8697 335.7460 349.9172 373.0118 381.0200 411.4486 426.9578 434.2728 447.9434 459.7137 479.0082 511.0146 522.0866 535.6626 570.5672 574.5417 594.3515 610.4406 643.8147 659.7994 678.4683 695.2451 707.8644 715.1194 718.8008 734.5736 749.5403 772.0699 773.5524 814.2281 819.1158 835.8398 845.3334 851.1199 876.2698 910.4421 919.1512 922.6870 937.7604 949.5791 974.8652 989.2885 1004.4838 1012.3345 1017.5656 1020.0652 1026.3796 1050.5528 1071.8272 1091.5303 1097.0843 1122.6785 1128.6349 1158.8199 1174.2704 1176.7428 1190.1362 1206.7485 1214.2910 1248.9517 1268.7183 1271.8037 1305.3573 1319.4303 1324.3919 1345.9512 1351.6575 1363.4355 1433.1146 1448.9267 1465.8120 1472.4505 1517.8804 1530.1957 1564.9197 1611.6356 1624.8138 1636.0492 1642.0198 1644.2009 1648.0930 1680.8786 3179.0974 3185.8087 3189.3057 3198.5564 3198.6636 3201.6212 3205.7743 3210.5374 3216.4027 3220.0452 3244.3588 3509.0141 10.6451 7.4275 8.1392 9.6817 5.2375 5.4859 8.2494 7.6530 7.4829 7.3943 7.5875 6.3827 7.1276 6.5757 6.0781 7.1714 7.2601 6.7705 9.9034 7.2923 9.8986 6.9840 6.5421 3.0955 5.3646 4.0253 4.1197 7.4628 8.6116 2.4534 7.8426 10.6626 5.7846 8.3039 6.9878 7.2768 8.7837 8.3177 6.7696 1.9670 1.3687 2.4102 2.9899 8.4000 3.2758 4.1094 1.6423 1.2571 2.4830 4.5954 1.8446 5.4474 6.7487 1.5929 1.4272 1.4778 1.3359 1.3340 5.7007 1.3486 7.2895 6.2044 1.3314 2.6507 10.0313 3.7268 1.6372 2.9400 1.8979 1.3480 2.2981 1.2630 1.4650 1.2045 2.3681 2.1621 2.4984 4.1096 3.7595 2.7727 2.6809 1.3680 6.9089 2.9821 5.7196 3.1097 3.1730 3.0121 3.1191 2.5116 2.4839 2.2834 6.6742 6.7355 6.6571 5.5441 5.2828 5.9909 8.5472 1.0904 1.0886 1.0903 1.0925 1.0925 1.0952 1.0975 1.0952 1.0931 1.0950 1.0928 1.0773 0.0013 0.0027 0.0036 0.0047 0.0051 0.0066 0.0203 0.0206 0.0760 0.0894 0.0994 0.1178 0.1702 0.1822 0.1940 0.3275 0.3858 0.4473 0.6577 0.5261 0.8115 0.5974 0.6525 0.3325 0.5961 0.4759 0.5130 1.0089 1.3250 0.3940 1.3258 2.0452 1.1250 1.7283 1.5342 1.7771 2.2530 2.2559 1.9279 0.5807 0.4124 0.7337 0.9506 2.7805 1.1505 1.4488 0.6415 0.4970 1.0221 1.9348 0.7873 2.4644 3.2959 0.7929 0.7159 0.7657 0.7097 0.7470 3.2872 0.8017 4.4014 3.7851 0.8162 1.6452 6.5230 2.5225 1.1493 2.0849 1.4094 1.0117 1.8182 1.0261 1.1953 1.0052 2.0318 1.8783 2.2961 3.8975 3.5828 2.7836 2.7498 1.4137 7.3742 3.2100 6.2645 3.7630 3.9247 3.8131 3.9844 3.4093 3.4268 3.2947 10.2136 10.4768 10.4985 8.8072 8.4144 9.5876 14.2280 6.4931 6.5094 6.5342 6.5853 6.5857 6.6142 6.6456 6.6511 6.6626 6.6894 6.7773 7.8156 0.2736 0.7153 0.1497 0.4220 0.8586 0.2120 8.8692 8.1758 1.0955 0.2089 4.0268 4.7033 0.3430 2.5705 0.7560 1.5818 10.8105 1.9320 8.0443 19.7185 6.0987 1.4678 0.8568 0.1591 6.0263 3.4590 4.2345 15.5452 15.7572 39.7896 42.6867 0.2106 2.3622 6.3763 2.2141 0.1481 21.2012 2.5660 0.8800 64.3321 63.4333 26.1622 2.4019 2.8871 46.6275 42.3447 52.7177 2.5168 43.2280 92.1930 125.3277 12.7240 88.9588 61.6667 0.0347 10.7659 0.0572 0.1170 140.7444 7.2535 23.0657 4.7656 0.1829 9.6199 430.0420 243.0159 73.4226 147.1943 35.4693 17.0157 42.2390 12.7709 107.8494 27.0152 124.1815 213.5457 435.7323 48.8783 240.2335 333.3596 197.3685 14.0775 76.8828 11.3368 67.9590 90.2050 65.1206 279.9242 87.1820 38.3396 376.2747 989.2278 247.7083 201.0612 30.9280 32.7038 36.2348 2.1532 434.9761 3.6740 3.7746 7.1258 2.8085 1.4921 1.2295 2.0430 0.5899 2.4508 0.6671 4.9391 230.5950 0.07 0.09 0.03 0.05 0.06 0.02 0.09 0.09 0.02 0.17 0.17 0.05 0.06 0.06 0.00 -0.00 -0.01 -0.02 -0.04 -0.03 -0.02 -0.09 -0.08 -0.04 -0.02 0.00 -0.00 -0.04 -0.01 0.00 0.14 0.20 0.07 0.27 0.14 0.02 0.18 0.25 0.08 -0.02 -0.04 -0.03 -0.04 -0.00 0.01 -0.04 -0.00 0.00 -0.04 -0.00 -0.01 -0.03 -0.01 -0.02 -0.03 -0.01 -0.03 -0.03 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.08 0.01 -0.02 -0.04 -0.03 -0.07 -0.03 0.04 -0.13 -0.22 -0.09 -0.11 -0.17 -0.06 -0.15 -0.13 0.06 -0.19 -0.14 0.12 -0.13 -0.08 0.09 -0.16 -0.05 0.18 -0.08 -0.08 0.01 -0.04 -0.12 -0.11 -0.06 -0.17 -0.14 -0.03 -0.20 -0.23 -0.04 -0.00 -0.02 -0.04 -0.03 0.00 -0.09 -0.01 0.07 -0.05 0.00 0.02 -0.00 -0.11 -0.18 -0.15 -0.07 -0.06 -0.03 -0.01 -0.03 0.05 0.03 -0.04 -0.03 0.01 -0.10 0.21 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37 38 39 1 6 6 6 6 6 6 1 6 8 9 9 9 1 6 6 6 6 1 6 1 1 8 7 9 6 6 1 6 1 6 6 6 1 1 6 1 7 1 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 18.99840 18.99840 18.99840 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 1.00783 15.99491 14.00307 18.99840 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 14.00307 1.00783 376.08349 0.99995 -0.00986 -0.00327 0.0098 0.99977 -0.0189 0.00345 0.01886 0.99982 asymmetric 1 0.00952 0.00744 0.00467 0.19836 0.15496 0.09726 725144.9 20.69 35.75 39.68 41.10 58.44 65.01 93.04 97.30 188.89 206.06 214.52 254.62 289.63 311.99 334.84 400.58 432.10 481.80 483.06 503.45 536.68 548.20 591.98 614.30 624.82 644.49 661.43 689.19 735.24 751.17 770.70 820.92 826.64 855.14 878.29 926.31 949.30 976.16 1000.30 1018.46 1028.90 1034.19 1056.89 1078.42 1110.84 1112.97 1171.49 1178.52 1202.59 1216.25 1224.57 1260.76 1309.92 1322.45 1327.54 1349.23 1366.23 1402.61 1423.37 1445.23 1456.52 1464.05 1467.65 1476.73 1511.51 1542.12 1570.47 1578.46 1615.28 1623.85 1667.28 1689.51 1693.07 1712.34 1736.24 1747.09 1796.96 1825.40 1829.84 1878.12 1898.37 1905.50 1936.52 1944.73 1961.68 2061.93 2084.68 2108.98 2118.53 2183.89 2201.61 2251.57 2318.78 2337.74 2353.91 2362.50 2365.64 2371.24 2418.41 4574.01 4583.67 4588.70 4602.01 4602.16 4606.42 4612.39 4619.25 4627.69 4632.93 4667.91 5048.69 0.276193 0.298141 0.299085 0.220983 -1390.772550 -1390.750601 -1390.749657 -1390.827760 187.086 84.607 164.381 0.000 0.000 0.000 0.889 2.981 43.667 0.889 2.981 35.929 185.309 78.645 84.785 1 0.593 1.986 7.289 2 0.593 1.985 6.204 3 0.593 1.984 5.996 4 0.593 1.984 5.927 5 0.594 1.981 5.229 6 0.595 1.979 5.018 7 0.597 1.971 4.310 8 0.598 1.970 4.221 9 0.612 1.922 2.927 10 0.616 1.910 2.760 11 0.618 1.904 2.684 12 0.628 1.871 2.360 13 0.638 1.838 2.121 14 0.646 1.815 1.985 15 0.653 1.791 1.858 16 0.679 1.713 1.543 17 0.693 1.673 1.415 18 0.716 1.606 1.236 19 0.717 1.604 1.232 20 0.727 1.575 1.167 21 0.744 1.528 1.067 22 0.751 1.511 1.035 23 0.775 1.445 0.922 24 0.789 1.412 0.869 25 0.795 1.396 0.845 26 0.807 1.365 0.802 27 0.818 1.339 0.767 28 0.835 1.297 0.713 29 0.866 1.226 0.631 30 0.877 1.201 0.605 31 0.891 1.171 0.575 32 0.927 1.095 0.503 33 0.931 1.086 0.496 34 0.952 1.044 0.459 35 0.969 1.010 0.432 0.248263e+26 25.394912 58.473946 0.545587e+10 9.736864 22.419957 0.100000e+01 0.000000 0.000000 0.286669e+09 8.457380 19.473838 0.158733e+08 7.200668 16.580151 Optimization CONF9 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4185 -0.4929 2.5296 7.8533 -155.7502 -156.9197 -150.3050 -12.9701 -2.2591 -11.7813 -1.4252 -2.5947 4.0200 -12.9701 -2.2591 -11.7813 -136.5623 -45.8758 -0.7561 -52.5215 62.6736 -10.3882 -19.2435 -33.4018 22.6159 28.4958 -7807.0920 -5490.1828 -812.7532 -51.2675 -34.2610 -364.6273 -112.8946 -57.6364 19.8085 -1836.7339 -1326.1756 -1030.8181 -27.0976 42.6252 25.3006 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1391.0487427 3.411E-9 2.799E-6 0.2761931 0.2981413 -1390.7506014 -1390.7496572 -1390.8277598 -1.0020947,-3.6892529,4.6913476,-11.2388775,-0.5361339,5.8742908 C01 [X(C19H12F4N2O2)] 2.6401083 0.10821 1.6014455 0.1598863 0.0317862 -0.0105509 0.040077 0.14667 -0.0415735 0.0178559 -0.0606106 0.047747 -0.1156061 0.1983294 0.1964831 0.0170547 -0.2366542 -0.1434309 -0.1067711 0.1445107 -0.0470521 -0.2288986 -0.0002539 -0.2001982 -0.0632519 -0.109055 0.1461325 -0.161658 0.2285475 -0.1831987 2.186853 -0.0490015 0.1846952 -0.1091339 2.3334091 -0.3000375 0.210789 -0.3171658 2.2760203 -0.0548655 -0.0532831 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Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H12F4N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999984 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oldchk=/home/mleiferm/archivo/herbicides/group12/picolinafen/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 12 12 12 12 1 12 1 1 16 14 19 12 12 1 12 1 12 12 12 1 1 12 1 14 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 0 2 1 0 0 1 0 1 0 0 0 1 1 0 1 2 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 96 96 2412.9123062989 39 39 39 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 -0.0391755118 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.081460 0.000000 2.163379 1.391941 0.000000 2.728115 2.502527 1.501199 0.000000 3.415685 2.429244 1.397669 2.500366 0.000000 3.878742 2.797363 2.406147 3.776576 1.390660 0.000000 3.399448 2.424739 2.779806 4.280910 2.417078 1.395371 0.000000 4.279488 3.397095 3.862938 5.364099 3.406081 2.166538 1.083389 0.000000 2.147249 1.390666 2.390329 3.770022 2.776077 2.400859 1.387563 2.138949 0.000000 2.653526 2.418017 3.675171 4.920478 4.170378 3.662382 2.384145 2.589295 1.394878 0.000000 2.451040 2.755588 2.379781 1.353355 3.638183 4.768445 4.973551 6.023626 4.132751 5.011523 0.000000 3.447478 3.291159 2.378482 1.362246 3.134046 4.382157 4.950348 6.006512 4.494526 5.599683 2.173321 0.000000 3.904503 3.570883 2.373773 1.357019 2.820844 4.174562 4.956585 6.013088 4.697536 5.932930 2.175010 2.171786 0.000000 4.962171 3.880811 3.390424 4.645846 2.147307 1.083456 2.149406 2.496251 3.382844 4.531050 5.729651 5.163704 4.844911 0.000000 3.947884 4.216877 5.234859 5.973619 5.974185 5.841575 4.932788 5.201511 4.026647 3.542979 5.463590 7.104326 6.590089 6.683040 0.000000 2.984903 3.061030 4.352790 5.431698 4.996980 4.602918 3.391691 3.549951 2.379084 1.370925 5.238959 6.296166 6.354593 5.473159 2.286802 0.000000 4.126324 4.355394 5.695710 6.724249 6.352673 5.875615 4.575678 4.516248 3.644240 2.364817 6.421134 7.510925 7.700845 6.687986 2.736914 1.401279 0.000000 4.955987 5.306285 6.600837 7.498749 7.322608 6.924795 5.690823 5.647931 4.756919 3.616493 7.019583 8.394684 8.378917 7.733516 2.385768 2.377946 1.384385 0.000000 5.922232 6.312774 7.634267 8.521342 8.357214 7.914082 6.636350 6.505289 5.730081 4.501300 8.005142 9.369168 9.434079 8.696926 3.375414 3.370547 2.142069 1.083807 0.000000 4.895754 5.264274 6.417839 7.180317 7.173128 6.925494 5.857031 5.956721 4.928126 4.094699 6.604874 8.225268 7.893225 7.746395 1.385777 2.723878 2.410904 1.400811 2.159304 0.000000 5.818862 6.236138 7.334636 7.999204 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0.000000 7.067089 7.056454 6.654898 6.268846 7.047584 7.779592 8.113507 8.845589 7.764438 8.490070 5.892401 7.459370 5.518531 8.303594 6.524023 7.990092 9.048367 8.899688 9.836582 7.695718 7.794714 7.038861 5.310737 4.169226 1.366262 0.000000 5.967432 5.877680 5.349991 4.937467 5.728397 6.550556 6.977344 7.782870 6.657822 7.513708 4.691185 6.128028 4.148156 7.100100 6.053535 7.187984 8.362001 8.410702 9.413230 7.339511 7.626229 5.689752 5.356975 3.680931 2.367686 1.385567 0.000000 6.225316 6.059372 5.301027 4.714235 5.571912 6.528819 7.149859 8.013451 6.925031 7.922715 4.645955 5.773262 3.694174 7.012845 6.871821 7.765616 9.011945 9.186333 10.215551 8.196249 8.559194 5.339269 6.378289 4.552358 2.603114 2.147186 1.083136 0.000000 4.756011 4.683498 4.372263 4.211819 4.875585 5.584025 5.818556 6.607104 5.394888 6.168669 3.909492 5.519489 3.751407 6.245928 4.722499 5.800731 6.975140 7.060139 8.079522 6.041931 6.417981 5.075364 4.344686 2.393296 3.627631 2.382803 1.389154 2.159933 0.000000 3.923440 3.743978 3.306310 3.189418 3.832148 4.633551 4.944551 5.814622 4.538478 5.454020 3.068448 4.519989 2.804854 5.347675 4.645372 5.293290 6.567916 6.858104 7.916193 6.013501 6.556523 4.058486 4.816161 2.595202 4.505512 3.367843 2.142279 2.485429 1.084614 0.000000 4.916608 4.976169 5.041601 5.111746 5.630344 6.100245 6.030991 6.680466 5.483063 5.962125 4.627203 6.446055 4.925422 6.802987 3.767026 5.301640 6.299703 6.148276 7.107977 4.986234 5.216180 6.032954 2.979315 1.406581 4.130861 2.764600 2.427686 3.416165 1.403846 2.158650 0.000000 6.241111 6.358973 6.436079 6.427891 6.990954 7.430447 7.347948 7.926322 6.820348 7.194104 5.865480 7.740666 6.138346 8.073996 4.538860 6.392359 7.232410 6.850943 7.707855 5.549494 5.511911 7.336148 2.960698 2.475658 3.637929 2.394514 2.804709 3.887710 2.423667 3.406293 1.401294 0.000000 7.207706 7.284407 7.137007 6.924688 7.611267 8.183374 8.297813 8.932487 7.859115 8.378056 6.411913 8.185687 6.387269 8.753406 5.911414 7.674954 8.579583 8.237197 9.097680 6.940194 6.881011 7.774507 4.308229 3.732251 2.367229 1.382958 2.426177 3.401603 2.787041 3.871651 2.418937 1.394196 0.000000 8.225341 8.333543 8.217491 7.991905 8.683800 9.226005 9.314695 9.908327 8.876287 9.331494 7.439953 9.239252 7.436978 9.770652 6.653447 8.552251 9.369846 8.908501 9.701916 7.561240 7.364417 8.835909 4.777337 4.628337 2.597741 2.141468 3.399861 4.283126 3.870163 4.954758 3.407137 2.159979 1.083306 0.000000 4.616395 4.804396 6.158602 7.239846 6.753133 6.175924 4.817152 4.628417 3.977480 2.585793 7.019941 7.879157 8.302822 6.938767 3.817942 2.158912 1.082257 2.168209 2.508003 3.409664 4.325300 7.835904 6.102801 5.930221 11.414445 10.057969 9.312875 9.908303 7.924210 7.436971 7.325140 8.296426 9.633816 10.439802 0.000000 4.534595 4.783467 5.497118 5.988467 6.220087 6.294414 5.664468 6.060120 4.871382 4.738440 5.393219 7.240771 6.329543 7.094171 1.508744 3.641802 4.244182 3.786672 4.673175 2.519685 2.733999 6.971252 1.231514 1.357391 6.533147 5.183353 4.913223 5.844187 3.701315 3.939002 2.505314 3.065343 4.451925 5.153986 5.324066 0.000000 3.173712 3.163367 3.605512 4.138284 4.290082 4.546680 4.187613 4.829172 3.487574 3.893749 3.797490 5.440750 4.435081 5.387790 2.393427 3.322527 4.469937 4.629497 5.683736 3.775498 4.396265 4.993997 3.144858 1.016576 6.014729 4.674029 3.902060 4.594216 2.515995 2.271866 2.068909 3.352826 4.486182 5.457599 5.430097 1.995019 0.000000 2.892187 2.988095 4.079069 5.004261 4.776736 4.591087 3.637968 3.987111 2.681829 2.315762 4.703329 6.074423 5.732562 5.476183 1.345014 1.314218 2.395167 2.767992 3.851796 2.396911 3.367312 5.748107 3.555574 2.632162 8.070217 6.715989 5.984637 6.640530 4.596785 4.218294 4.002149 5.079400 6.363573 7.239118 3.357582 2.425319 2.084158 0.000000 6.670092 6.852154 7.112641 7.216167 7.699934 8.011556 7.764228 8.242845 7.184193 7.362569 6.588778 8.530555 7.055502 8.666726 4.320165 6.399989 7.056464 6.483354 7.241591 5.114986 4.891971 8.142541 2.304510 2.736627 4.509320 3.373116 3.883453 4.966423 3.404798 4.302467 2.157219 1.078754 2.145807 2.486289 8.137474 2.818528 3.732397 5.117438 0.000000 C19H12F4N2O2 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9197,-.9749,-1.349;-1.996,-1.41,-.3619;-1.2398,-2.5199,.0041;-.3162,-3.1535,-.9955;-1.3469,-3.0773,1.2813;-2.22,-2.5074,2.2015;-2.9685,-1.3806,1.8591;-3.6388,-.9119,2.5695;-2.8436,-.8454,.585;-3.634,.2567,.259;.0275,-2.3138,-1.9996;-.869,-4.2498,-1.5856;.8409,-3.5778,-.4276;-2.3118,-2.9319,3.1941;-1.1164,2.7102,-.1824;-3.0183,1.453,-.0042;-3.843,2.5343,-.3422;-3.2249,3.7466,-.5968;-3.8209,4.6126,-.8605;-1.83,3.8493,-.5195;-1.315,4.7784,-.7215;-.7534,-3.9423,1.5506;1.0317,3.7668,-.2862;.9227,1.5015,.1135;6.1341,-.3415,.4037;4.8548,.1327,.331;3.8083,-.7752,.3124;4.0058,-1.8394,.3525;2.5108,-.2848,.2365;1.6779,-.9793,.2163;2.2681,1.0968,.1817;3.3481,1.9894,.2048;4.6513,1.4996,.2787;5.4981,2.1749,.2974;-4.9162,2.4049,-.3952;.391,2.7283,-.1202;.2257,.7678,.2106;-1.709,1.5314,.0789;3.176,3.0536,.1659; 0.1983598 0.1549627 0.0972565 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= 666 RedAO= T EigKep= 1.99D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 9.55D-07 NBFU= 662 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= 39 MxSgA2= 39. 1 Closed 1 1 1 -1391.04874265657 -1391.04874266 1 1.385894052770e+03 -8.086774177772e+03 2.896955558824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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. PT403S Wed Feb 8 18:31:59 2023 -24.72478 -24.72294 -24.71964 -24.69371 -19.18504 -19.10937 -14.36077 -14.33211 -10.44034 -10.29400 -10.28887 -10.26112 -10.25495 -10.23554 -10.23247 -10.21609 -10.20427 -10.20085 -10.19673 -10.19667 -10.19427 -10.19371 -10.19178 -10.18923 -10.18786 -10.18668 -10.18507 -1.32727 -1.24152 -1.23650 -1.22916 -1.10975 -1.05910 -0.97455 -0.95353 -0.88917 -0.86888 -0.82452 -0.80990 -0.79246 -0.77064 -0.76792 -0.75469 -0.72046 -0.68632 -0.66947 -0.64980 -0.64626 -0.63406 -0.62304 -0.60636 -0.60134 -0.58939 -0.58682 -0.56434 -0.55238 -0.53579 -0.53440 -0.51613 -0.50419 -0.50125 -0.49320 -0.48546 -0.48337 -0.48170 -0.47461 -0.46511 -0.45651 -0.45400 -0.44947 -0.44680 -0.44271 -0.43926 -0.43643 -0.43090 -0.42613 -0.42314 -0.41761 -0.41265 -0.40774 -0.39717 -0.39060 -0.38755 -0.38062 -0.37653 -0.35917 -0.35448 -0.31992 -0.31319 -0.30850 -0.28262 -0.28114 -0.27283 -0.27016 -0.25497 -0.23206 -0.07386 -0.04607 -0.03852 -0.02828 -0.02570 -0.00802 0.00116 0.01257 0.01651 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0.41651 0.42316 0.42979 0.43353 0.44436 0.44837 0.45208 0.45691 0.46397 0.46547 0.47234 0.47694 0.48640 0.48761 0.49672 0.51115 0.52155 0.52634 0.52766 0.53251 0.54077 0.54440 0.54624 0.55291 0.55780 0.56566 0.57161 0.57905 0.58147 0.58697 0.58764 0.59394 0.59881 0.60318 0.60960 0.61169 0.61496 0.61901 0.62548 0.63141 0.63891 0.64253 0.65133 0.65415 0.66115 0.66477 0.67304 0.67825 0.68755 0.69192 0.69274 0.69834 0.70171 0.70730 0.71044 0.71559 0.72111 0.72489 0.72838 0.73048 0.74023 0.74729 0.74913 0.76244 0.76695 0.76739 0.78337 0.78501 0.79570 0.80398 0.80443 0.80892 0.82061 0.82632 0.83570 0.83966 0.84330 0.84843 0.85375 0.85878 0.86677 0.87923 0.88511 0.88989 0.89809 0.90406 0.90989 0.91217 0.91939 0.93129 0.93866 0.94489 0.94926 0.96170 0.96890 0.97904 0.98229 0.98722 0.99372 1.00134 1.01168 1.01465 1.01967 1.02568 1.02892 1.04103 1.04407 1.05030 1.05379 1.06292 1.06358 1.07164 1.07538 1.08174 1.09580 1.10129 1.10676 1.11419 1.11933 1.14090 1.14162 1.15226 1.15428 1.16094 1.17760 1.18615 1.20077 1.21420 1.22302 1.23669 1.24755 1.27708 1.28475 1.29906 1.31544 1.32564 1.32819 1.34025 1.35796 1.37736 1.39417 1.40003 1.40940 1.41655 1.42708 1.42888 1.43221 1.44590 1.45704 1.46795 1.47291 1.48119 1.48851 1.49703 1.50567 1.50715 1.51129 1.52470 1.53007 1.53729 1.54396 1.54531 1.54964 1.55214 1.55587 1.55842 1.56308 1.56558 1.56826 1.57288 1.58046 1.58283 1.58687 1.59639 1.61078 1.61189 1.63610 1.64849 1.66246 1.66895 1.67244 1.67631 1.68312 1.69580 1.70290 1.71404 1.72048 1.72904 1.73788 1.74664 1.75060 1.75780 1.76098 1.77668 1.78936 1.80459 1.81758 1.82858 1.85147 1.87379 1.88428 1.89001 1.89360 1.89851 1.90239 1.91144 1.91946 1.92509 1.92788 1.93289 1.94450 1.94716 1.95365 1.95508 1.97535 1.97858 1.98387 1.98805 1.99485 2.00763 2.01207 2.01546 2.02269 2.02911 2.03535 2.04662 2.05475 2.06765 2.07215 2.08153 2.08934 2.09105 2.10773 2.11955 2.12537 2.14824 2.15615 2.17321 2.18518 2.22391 2.23098 2.24255 2.24989 2.26508 2.28171 2.32156 2.33300 2.34113 2.35365 2.37925 2.40305 2.41220 2.41707 2.42856 2.44591 2.45142 2.46253 2.47866 2.51393 2.51941 2.55960 2.57410 2.62170 2.63131 2.63556 2.64418 2.65232 2.67328 2.68897 2.70829 2.70896 2.71480 2.71896 2.72331 2.73084 2.73154 2.74160 2.74595 2.75637 2.75968 2.76232 2.76985 2.77932 2.78081 2.78919 2.79325 2.80273 2.80456 2.81017 2.81758 2.82684 2.83176 2.85101 2.85864 2.87437 2.87833 2.88840 2.89429 2.89930 2.90930 2.93190 2.93665 2.94068 2.95632 2.96476 2.96874 2.98489 3.02064 3.03873 3.04530 3.07536 3.07764 3.08118 3.10276 3.12339 3.13308 3.15711 3.18092 3.18520 3.21769 3.24509 3.27147 3.30400 3.34195 3.34932 3.35946 3.36595 3.37167 3.40045 3.43651 3.45441 3.47980 3.50167 3.51357 3.51750 3.53093 3.55901 3.59108 3.61556 3.62315 3.66125 3.68879 3.70608 3.71039 3.74328 3.75153 3.76486 3.77262 3.77535 3.78346 3.79130 3.84594 3.88073 3.89072 3.90746 3.91784 3.92162 3.95016 3.95363 3.96895 3.97592 3.98262 4.00196 4.01363 4.04107 4.09414 4.10071 4.10876 4.14095 4.15403 4.16066 4.17785 4.17955 4.19149 4.20466 4.27509 4.48576 4.55841 4.69590 4.83201 4.84726 4.85254 4.87483 4.91174 4.92781 5.06421 5.11757 5.12606 5.22603 5.32389 5.45572 5.80307 5.91096 6.31812 6.32613 6.36889 6.38422 6.38857 6.40330 6.41943 6.44224 6.50364 6.72147 6.72643 6.75464 23.50223 23.58667 23.64749 23.69483 23.87279 23.91625 23.92599 23.94720 23.95354 23.96465 23.97443 24.04464 24.06481 24.07363 24.08079 24.10172 24.14216 24.17618 24.18685 35.64191 35.71756 49.97068 50.04360 66.75449 66.76955 66.79213 66.82565 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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.182259 0.148445 -0.239899 0.429655 0.047678 -0.358197 0.415585 0.169079 -0.678519 -0.023764 -0.110137 -0.069001 -0.083869 0.175123 0.011682 -0.307234 -0.110856 -0.321694 0.180437 -0.007413 0.177821 0.172793 -0.472774 -0.195798 -0.223644 -0.196117 -0.013294 0.172631 -0.283311 0.202084 0.132743 0.201868 -0.214237 0.172515 0.177731 0.077188 0.386777 0.090464 0.185200 -0.00000 -7.4185 -0.4929 2.5296 7.8533 -155.7502 -156.9197 -150.3050 -12.9701 -2.2591 -11.7813 -1.4252 -2.5947 4.0200 -12.9701 -2.2591 -11.7813 -136.5623 -45.8759 -0.7560 -52.5216 62.6737 -10.3882 -19.2435 -33.4018 22.6159 28.4958 -7807.0919 -5490.1828 -812.7532 -51.2676 -34.2610 -364.6273 -112.8946 -57.6364 19.8084 -1836.7339 -1326.1756 -1030.8180 -27.0976 42.6252 25.3006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 MLEIFERM 2023-02-08T00:00:00.000 0 Wavefunction CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1391.0487427 RMSD=3.356e-09 Dipole=2.640109,0.1082105,1.6014459 Quadrupole=-1.0020918,-3.6892564,4.6913482,-11.2388786,-0.5361332,5.874292 PG=C01 [X(C19H12F4N2O2)] 0 1.9500380165 0.9250377034 -0.8627594235 0 1.8071370867 1.2611152514 0.1551737708 0 0.9634166996 2.3260159541 0.4578642593 0 0.2536521497 3.0508450982 -0.6486867685 0 0.7868982905 2.755295981 1.7762109179 0 1.4623471532 2.1014115812 2.8009740595 0 2.2940250075 1.0173051159 2.5179809349 0 2.8125705445 0.4839751823 3.3056359602 0 2.4519078737 0.6097063018 1.2010650694 0 3.3206049315 -0.4512247074 0.9451806571 0 0.1488571113 2.3126410901 -1.7781299877 0 0.889836747 4.2024987523 -1.0017838739 0 -1.0070046702 3.4117365191 -0.2994000861 0 1.3337800616 2.4264342029 3.8265025773 0 1.0136765385 -2.860706614 -0.2486287325 0 2.8038980073 -1.6185053908 0.4452768753 0 3.7080499687 -2.6574269724 0.1869489241 0 3.1877102669 -3.841577693 -0.3065637255 0 3.8473071148 -4.6745943021 -0.5202313588 0 1.8105230958 -3.9577325942 -0.5348930551 0 1.3727474466 -4.8647427121 -0.9286120904 0 0.1286157917 3.5868043482 1.9957700519 0 -1.0379103862 -3.9117722895 -0.9027760158 0 -1.072067809 -1.6964080644 -0.2748162831 0 -6.2736877227 0.0850705625 -0.9142242742 0 -4.9959372869 -0.3737225208 -0.7608131589 0 -3.991879003 0.5363286774 -0.4719011776 0 -4.2201914215 1.5904859274 -0.3728537005 0 -2.6952695507 0.0617478148 -0.3191742842 0 -1.8943802928 0.7586504869 -0.097157114 0 -2.4117323255 -1.3066164509 -0.4532291038 0 -3.4498096603 -2.2020772711 -0.7433505096 0 -4.7515872681 -1.7278708141 -0.8991909071 0 -5.5662375301 -2.4056770351 -1.1238603082 0 4.7649590419 -2.5185271673 0.3738438013 0 -0.4724047057 -2.8917620455 -0.5072889277 0 -0.4295251569 -0.9727448922 0.0364336872 0 1.5086269662 -1.7107355006 0.2429525898 0 -3.246573608 -3.2564802502 -0.8465035236 Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H12F4N2O2)] 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.95,.925,-.8628;1.8071,1.2611,.1552;.9634,2.326,.4579;.2537,3.0508,-.6487;.7869,2.7553,1.7762;1.4623,2.1014,2.801;2.294,1.0173,2.518;2.8126,.484,3.3056;2.4519,.6097,1.2011;3.3206,-.4512,.9452;.1489,2.3126,-1.7781;.8898,4.2025,-1.0018;-1.007,3.4117,-.2994;1.3338,2.4264,3.8265;1.0137,-2.8607,-.2486;2.8039,-1.6185,.4453;3.7081,-2.6574,.1869;3.1877,-3.8416,-.3066;3.8473,-4.6746,-.5202;1.8105,-3.9577,-.5349;1.3727,-4.8647,-.9286;.1286,3.5868,1.9958;-1.0379,-3.9118,-.9028;-1.0721,-1.6964,-.2748;-6.2737,.0851,-.9142;-4.9959,-.3737,-.7608;-3.9919,.5363,-.4719;-4.2202,1.5905,-.3729;-2.6953,.0617,-.3192;-1.8944,.7587,-.0972;-2.4117,-1.3066,-.4532;-3.4498,-2.2021,-.7434;-4.7516,-1.7279,-.8992;-5.5662,-2.4057,-1.1239;4.765,-2.5185,.3738;-.4724,-2.8918,-.5073;-.4295,-.9727,.0364;1.5086,-1.7107,.243;-3.2466,-3.2565,-.8465; oldchk=/home/mleiferm/archivo/herbicides/group12/picolinafen/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 12 12 12 12 1 12 1 1 16 14 19 12 12 1 12 1 12 12 12 1 1 12 1 14 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 0 2 1 0 0 1 0 1 0 0 0 1 1 0 1 2 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 96 96 2412.9123062989 39 39 39 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 -0.0391755118 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.081460 0.000000 2.163379 1.391941 0.000000 2.728115 2.502527 1.501199 0.000000 3.415685 2.429244 1.397669 2.500366 0.000000 3.878742 2.797363 2.406147 3.776576 1.390660 0.000000 3.399448 2.424739 2.779806 4.280910 2.417078 1.395371 0.000000 4.279488 3.397095 3.862938 5.364099 3.406081 2.166538 1.083389 0.000000 2.147249 1.390666 2.390329 3.770022 2.776077 2.400859 1.387563 2.138949 0.000000 2.653526 2.418017 3.675171 4.920478 4.170378 3.662382 2.384145 2.589295 1.394878 0.000000 2.451040 2.755588 2.379781 1.353355 3.638183 4.768445 4.973551 6.023626 4.132751 5.011523 0.000000 3.447478 3.291159 2.378482 1.362246 3.134046 4.382157 4.950348 6.006512 4.494526 5.599683 2.173321 0.000000 3.904503 3.570883 2.373773 1.357019 2.820844 4.174562 4.956585 6.013088 4.697536 5.932930 2.175010 2.171786 0.000000 4.962171 3.880811 3.390424 4.645846 2.147307 1.083456 2.149406 2.496251 3.382844 4.531050 5.729651 5.163704 4.844911 0.000000 3.947884 4.216877 5.234859 5.973619 5.974185 5.841575 4.932788 5.201511 4.026647 3.542979 5.463590 7.104326 6.590089 6.683040 0.000000 2.984903 3.061030 4.352790 5.431698 4.996980 4.602918 3.391691 3.549951 2.379084 1.370925 5.238959 6.296166 6.354593 5.473159 2.286802 0.000000 4.126324 4.355394 5.695710 6.724249 6.352673 5.875615 4.575678 4.516248 3.644240 2.364817 6.421134 7.510925 7.700845 6.687986 2.736914 1.401279 0.000000 4.955987 5.306285 6.600837 7.498749 7.322608 6.924795 5.690823 5.647931 4.756919 3.616493 7.019583 8.394684 8.378917 7.733516 2.385768 2.377946 1.384385 0.000000 5.922232 6.312774 7.634267 8.521342 8.357214 7.914082 6.636350 6.505289 5.730081 4.501300 8.005142 9.369168 9.434079 8.696926 3.375414 3.370547 2.142069 1.083807 0.000000 4.895754 5.264274 6.417839 7.180317 7.173128 6.925494 5.857031 5.956721 4.928126 4.094699 6.604874 8.225268 7.893225 7.746395 1.385777 2.723878 2.410904 1.400811 2.159304 0.000000 5.818862 6.236138 7.334636 7.999204 8.107051 7.902224 6.879407 6.972140 5.972412 5.175364 7.330377 9.080387 8.634769 8.704820 2.146502 3.804447 3.401523 2.174374 2.515229 1.081355 0.000000 4.309730 3.407940 2.156765 2.701118 1.083027 2.152576 3.400592 4.306612 3.859061 5.253400 3.983243 3.153390 2.566727 2.480012 6.884116 6.054454 7.421227 8.357013 9.402640 8.133456 9.029315 0.000000 5.685435 5.997693 6.690789 7.085953 7.413278 7.491824 6.862884 7.201356 6.086768 5.864042 6.396717 8.340708 7.348388 8.256140 2.396175 4.672880 5.028421 4.268052 4.959192 2.872459 2.592314 8.123485 0.000000 4.043610 4.149898 4.567265 4.943048 5.242150 5.505196 5.147284 5.715254 4.462599 4.725934 4.452312 6.258966 5.108618 6.293389 2.388850 3.943059 4.897582 4.769536 5.755873 3.672950 4.054986 5.874482 2.302898 0.000000 8.266672 8.235680 7.699360 7.174433 8.013764 8.815587 9.276572 10.026287 8.993648 9.787515 6.852553 8.262988 6.259606 9.264450 7.888365 9.335576 10.410041 10.261865 11.191254 9.046691 9.108723 7.856188 6.586976 5.535283 0.000000 7.067089 7.056454 6.654898 6.268846 7.047584 7.779592 8.113507 8.845589 7.764438 8.490070 5.892401 7.459370 5.518531 8.303594 6.524023 7.990092 9.048367 8.899688 9.836582 7.695718 7.794714 7.038861 5.310737 4.169226 1.366262 0.000000 5.967432 5.877680 5.349991 4.937467 5.728397 6.550556 6.977344 7.782870 6.657822 7.513708 4.691185 6.128028 4.148156 7.100100 6.053535 7.187984 8.362001 8.410702 9.413230 7.339511 7.626229 5.689752 5.356975 3.680931 2.367686 1.385567 0.000000 6.225316 6.059372 5.301027 4.714235 5.571912 6.528819 7.149859 8.013451 6.925031 7.922715 4.645955 5.773262 3.694174 7.012845 6.871821 7.765616 9.011945 9.186333 10.215551 8.196249 8.559194 5.339269 6.378289 4.552358 2.603114 2.147186 1.083136 0.000000 4.756011 4.683498 4.372263 4.211819 4.875585 5.584025 5.818556 6.607104 5.394888 6.168669 3.909492 5.519489 3.751407 6.245928 4.722499 5.800731 6.975140 7.060139 8.079522 6.041931 6.417981 5.075364 4.344686 2.393296 3.627631 2.382803 1.389154 2.159933 0.000000 3.923440 3.743978 3.306310 3.189418 3.832148 4.633551 4.944551 5.814622 4.538478 5.454020 3.068448 4.519989 2.804854 5.347675 4.645372 5.293290 6.567916 6.858104 7.916193 6.013501 6.556523 4.058486 4.816161 2.595202 4.505512 3.367843 2.142279 2.485429 1.084614 0.000000 4.916608 4.976169 5.041601 5.111746 5.630344 6.100245 6.030991 6.680466 5.483063 5.962125 4.627203 6.446055 4.925422 6.802987 3.767026 5.301640 6.299703 6.148276 7.107977 4.986234 5.216180 6.032954 2.979315 1.406581 4.130861 2.764600 2.427686 3.416165 1.403846 2.158650 0.000000 6.241111 6.358973 6.436079 6.427891 6.990954 7.430447 7.347948 7.926322 6.820348 7.194104 5.865480 7.740666 6.138346 8.073996 4.538860 6.392359 7.232410 6.850943 7.707855 5.549494 5.511911 7.336148 2.960698 2.475658 3.637929 2.394514 2.804709 3.887710 2.423667 3.406293 1.401294 0.000000 7.207706 7.284407 7.137007 6.924688 7.611267 8.183374 8.297813 8.932487 7.859115 8.378056 6.411913 8.185687 6.387269 8.753406 5.911414 7.674954 8.579583 8.237197 9.097680 6.940194 6.881011 7.774507 4.308229 3.732251 2.367229 1.382958 2.426177 3.401603 2.787041 3.871651 2.418937 1.394196 0.000000 8.225341 8.333543 8.217491 7.991905 8.683800 9.226005 9.314695 9.908327 8.876287 9.331494 7.439953 9.239252 7.436978 9.770652 6.653447 8.552251 9.369846 8.908501 9.701916 7.561240 7.364417 8.835909 4.777337 4.628337 2.597741 2.141468 3.399861 4.283126 3.870163 4.954758 3.407137 2.159979 1.083306 0.000000 4.616395 4.804396 6.158602 7.239846 6.753133 6.175924 4.817152 4.628417 3.977480 2.585793 7.019941 7.879157 8.302822 6.938767 3.817942 2.158912 1.082257 2.168209 2.508003 3.409664 4.325300 7.835904 6.102801 5.930221 11.414445 10.057969 9.312875 9.908303 7.924210 7.436971 7.325140 8.296426 9.633816 10.439802 0.000000 4.534595 4.783467 5.497118 5.988467 6.220087 6.294414 5.664468 6.060120 4.871382 4.738440 5.393219 7.240771 6.329543 7.094171 1.508744 3.641802 4.244182 3.786672 4.673175 2.519685 2.733999 6.971252 1.231514 1.357391 6.533147 5.183353 4.913223 5.844187 3.701315 3.939002 2.505314 3.065343 4.451925 5.153986 5.324066 0.000000 3.173712 3.163367 3.605512 4.138284 4.290082 4.546680 4.187613 4.829172 3.487574 3.893749 3.797490 5.440750 4.435081 5.387790 2.393427 3.322527 4.469937 4.629497 5.683736 3.775498 4.396265 4.993997 3.144858 1.016576 6.014729 4.674029 3.902060 4.594216 2.515995 2.271866 2.068909 3.352826 4.486182 5.457599 5.430097 1.995019 0.000000 2.892187 2.988095 4.079069 5.004261 4.776736 4.591087 3.637968 3.987111 2.681829 2.315762 4.703329 6.074423 5.732562 5.476183 1.345014 1.314218 2.395167 2.767992 3.851796 2.396911 3.367312 5.748107 3.555574 2.632162 8.070217 6.715989 5.984637 6.640530 4.596785 4.218294 4.002149 5.079400 6.363573 7.239118 3.357582 2.425319 2.084158 0.000000 6.670092 6.852154 7.112641 7.216167 7.699934 8.011556 7.764228 8.242845 7.184193 7.362569 6.588778 8.530555 7.055502 8.666726 4.320165 6.399989 7.056464 6.483354 7.241591 5.114986 4.891971 8.142541 2.304510 2.736627 4.509320 3.373116 3.883453 4.966423 3.404798 4.302467 2.157219 1.078754 2.145807 2.486289 8.137474 2.818528 3.732397 5.117438 0.000000 C19H12F4N2O2 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9197,-.9749,-1.349;-1.996,-1.41,-.3619;-1.2398,-2.5199,.0041;-.3162,-3.1535,-.9955;-1.3469,-3.0773,1.2813;-2.22,-2.5074,2.2015;-2.9685,-1.3806,1.8591;-3.6388,-.9119,2.5695;-2.8436,-.8454,.585;-3.634,.2567,.259;.0275,-2.3138,-1.9996;-.869,-4.2498,-1.5856;.8409,-3.5778,-.4276;-2.3118,-2.9319,3.1941;-1.1164,2.7102,-.1824;-3.0183,1.453,-.0042;-3.843,2.5343,-.3422;-3.2249,3.7466,-.5968;-3.8209,4.6126,-.8605;-1.83,3.8493,-.5195;-1.315,4.7784,-.7215;-.7534,-3.9423,1.5506;1.0317,3.7668,-.2862;.9227,1.5015,.1135;6.1341,-.3415,.4037;4.8548,.1327,.331;3.8083,-.7752,.3124;4.0058,-1.8394,.3525;2.5108,-.2848,.2365;1.6779,-.9793,.2163;2.2681,1.0968,.1817;3.3481,1.9894,.2048;4.6513,1.4996,.2787;5.4981,2.1749,.2974;-4.9162,2.4049,-.3952;.391,2.7283,-.1202;.2257,.7678,.2106;-1.709,1.5314,.0789;3.176,3.0536,.1659; 0.1983598 0.1549627 0.0972565 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= 666 RedAO= T EigKep= 1.99D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 9.55D-07 NBFU= 662 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= 39 MxSgA2= 39. 1 Closed 1 1 1 -1391.04874265657 -1391.04874266 1 1.385894052770e+03 -8.086774177772e+03 2.896955558824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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 3.7940 326.79 0.3181 0.000 96 97 0.70293 -1390.90931433 2 Singlet-A 4.2216 293.69 0.0025 0.000 92 97 -0.30497 93 97 -0.13736 94 97 0.45999 95 97 0.39604 3 Singlet-A 4.3950 282.10 0.0537 0.000 92 97 0.24255 94 97 -0.29144 95 97 0.55924 4 Singlet-A 4.5672 271.46 0.0026 0.000 96 98 0.70119 5 Singlet-A 4.6697 265.51 0.0122 0.000 93 97 0.43197 93 102 -0.11149 94 97 0.15097 96 99 0.15908 96 100 0.47685 6 Singlet-A 4.7564 260.67 0.1210 0.000 96 99 0.67539 96 100 -0.13540 7 Singlet-A 4.8802 254.05 0.0857 0.000 89 97 -0.18075 91 97 -0.15803 92 97 0.48361 93 97 -0.23491 94 97 0.31859 95 98 -0.10658 8 Singlet-A 4.9570 250.12 0.0586 0.000 91 97 -0.20178 91 99 0.13866 91 101 0.12725 95 98 0.62095 9 Singlet-A 5.0381 246.09 0.0576 0.000 92 97 0.11102 93 97 0.45680 93 102 0.11110 94 97 0.22685 96 100 -0.44669 10 Singlet-A 5.0973 243.24 0.0064 0.000 89 97 0.15693 91 97 0.46626 92 97 0.20054 95 98 0.14928 96 101 0.42164 PT16986.800S Wed Feb 8 19:07:34 2023 -24.72478 -24.72294 -24.71964 -24.69371 -19.18504 -19.10937 -14.36077 -14.33211 -10.44034 -10.29400 -10.28887 -10.26112 -10.25495 -10.23554 -10.23247 -10.21609 -10.20427 -10.20085 -10.19673 -10.19667 -10.19427 -10.19371 -10.19178 -10.18923 -10.18786 -10.18668 -10.18507 -1.32727 -1.24152 -1.23650 -1.22916 -1.10975 -1.05910 -0.97455 -0.95353 -0.88917 -0.86888 -0.82452 -0.80990 -0.79246 -0.77064 -0.76792 -0.75469 -0.72046 -0.68632 -0.66947 -0.64980 -0.64626 -0.63406 -0.62304 -0.60636 -0.60134 -0.58939 -0.58682 -0.56434 -0.55238 -0.53579 -0.53440 -0.51613 -0.50419 -0.50125 -0.49320 -0.48546 -0.48337 -0.48170 -0.47461 -0.46511 -0.45651 -0.45400 -0.44947 -0.44680 -0.44271 -0.43926 -0.43643 -0.43090 -0.42613 -0.42314 -0.41761 -0.41265 -0.40774 -0.39717 -0.39060 -0.38755 -0.38062 -0.37653 -0.35917 -0.35448 -0.31992 -0.31319 -0.30850 -0.28262 -0.28114 -0.27283 -0.27016 -0.25497 -0.23206 -0.07386 -0.04607 -0.03852 -0.02828 -0.02570 -0.00802 0.00116 0.01257 0.01651 0.02404 0.02694 0.02980 0.03490 0.03659 0.04394 0.04499 0.04537 0.04993 0.05150 0.05613 0.06279 0.06788 0.06948 0.07232 0.07493 0.07882 0.08191 0.09068 0.09320 0.09745 0.09935 0.10142 0.10577 0.10611 0.10850 0.11272 0.11721 0.12103 0.12299 0.12558 0.13126 0.13402 0.13543 0.14007 0.14229 0.14389 0.14665 0.14845 0.15077 0.15311 0.15586 0.15792 0.16292 0.16463 0.16727 0.17326 0.17473 0.17677 0.18089 0.18471 0.18691 0.18919 0.19010 0.19477 0.19606 0.19809 0.20091 0.20496 0.20690 0.20818 0.21093 0.21426 0.21481 0.21905 0.22063 0.22419 0.22683 0.22756 0.23107 0.23240 0.23541 0.23867 0.24100 0.24394 0.24720 0.24966 0.25218 0.25508 0.25832 0.25991 0.26225 0.26275 0.26527 0.26622 0.27001 0.27128 0.27373 0.28233 0.28574 0.29045 0.29350 0.29663 0.29901 0.30212 0.30418 0.30765 0.31156 0.31733 0.31983 0.32245 0.32558 0.33194 0.33404 0.33902 0.34277 0.34665 0.35219 0.35370 0.35569 0.35922 0.36215 0.36364 0.36937 0.37345 0.37757 0.37993 0.38494 0.38541 0.38904 0.39659 0.40039 0.40501 0.40912 0.41564 0.41651 0.42316 0.42979 0.43353 0.44436 0.44837 0.45208 0.45691 0.46397 0.46547 0.47234 0.47694 0.48640 0.48761 0.49672 0.51115 0.52155 0.52634 0.52766 0.53251 0.54077 0.54440 0.54624 0.55291 0.55780 0.56566 0.57161 0.57905 0.58147 0.58697 0.58764 0.59394 0.59881 0.60318 0.60960 0.61169 0.61496 0.61901 0.62548 0.63141 0.63891 0.64253 0.65133 0.65415 0.66115 0.66477 0.67304 0.67825 0.68755 0.69192 0.69274 0.69834 0.70171 0.70730 0.71044 0.71559 0.72111 0.72489 0.72838 0.73048 0.74023 0.74729 0.74913 0.76244 0.76695 0.76739 0.78337 0.78501 0.79570 0.80398 0.80443 0.80892 0.82061 0.82632 0.83570 0.83966 0.84330 0.84843 0.85375 0.85878 0.86677 0.87923 0.88511 0.88989 0.89809 0.90406 0.90989 0.91217 0.91939 0.93129 0.93866 0.94489 0.94926 0.96170 0.96890 0.97904 0.98229 0.98722 0.99372 1.00134 1.01168 1.01465 1.01967 1.02568 1.02892 1.04103 1.04407 1.05030 1.05379 1.06292 1.06358 1.07164 1.07538 1.08174 1.09580 1.10129 1.10676 1.11419 1.11933 1.14090 1.14162 1.15226 1.15428 1.16094 1.17760 1.18615 1.20077 1.21420 1.22302 1.23669 1.24755 1.27708 1.28475 1.29906 1.31544 1.32564 1.32819 1.34025 1.35796 1.37736 1.39417 1.40003 1.40940 1.41655 1.42708 1.42888 1.43221 1.44590 1.45704 1.46795 1.47291 1.48119 1.48851 1.49703 1.50567 1.50715 1.51129 1.52470 1.53007 1.53729 1.54396 1.54531 1.54964 1.55214 1.55587 1.55842 1.56308 1.56558 1.56826 1.57288 1.58046 1.58283 1.58687 1.59639 1.61078 1.61189 1.63610 1.64849 1.66246 1.66895 1.67244 1.67631 1.68312 1.69580 1.70290 1.71404 1.72048 1.72904 1.73788 1.74664 1.75060 1.75780 1.76098 1.77668 1.78936 1.80459 1.81758 1.82858 1.85147 1.87379 1.88428 1.89001 1.89360 1.89851 1.90239 1.91144 1.91946 1.92509 1.92788 1.93289 1.94450 1.94716 1.95365 1.95508 1.97535 1.97858 1.98387 1.98805 1.99485 2.00763 2.01207 2.01546 2.02269 2.02911 2.03535 2.04662 2.05475 2.06765 2.07215 2.08153 2.08934 2.09105 2.10773 2.11955 2.12537 2.14824 2.15615 2.17321 2.18518 2.22391 2.23098 2.24255 2.24989 2.26508 2.28171 2.32156 2.33300 2.34113 2.35365 2.37925 2.40305 2.41220 2.41707 2.42856 2.44591 2.45142 2.46253 2.47866 2.51393 2.51941 2.55960 2.57410 2.62170 2.63131 2.63556 2.64418 2.65232 2.67328 2.68897 2.70829 2.70896 2.71480 2.71896 2.72331 2.73084 2.73154 2.74160 2.74595 2.75637 2.75968 2.76232 2.76985 2.77932 2.78081 2.78919 2.79325 2.80273 2.80456 2.81017 2.81758 2.82684 2.83176 2.85101 2.85864 2.87437 2.87833 2.88840 2.89429 2.89930 2.90930 2.93190 2.93665 2.94068 2.95632 2.96476 2.96874 2.98489 3.02064 3.03873 3.04530 3.07536 3.07764 3.08118 3.10276 3.12339 3.13308 3.15711 3.18092 3.18520 3.21769 3.24509 3.27147 3.30400 3.34195 3.34932 3.35946 3.36595 3.37167 3.40045 3.43651 3.45441 3.47980 3.50167 3.51357 3.51750 3.53093 3.55901 3.59108 3.61556 3.62315 3.66125 3.68879 3.70608 3.71039 3.74328 3.75153 3.76486 3.77262 3.77535 3.78346 3.79130 3.84594 3.88073 3.89072 3.90746 3.91784 3.92162 3.95016 3.95363 3.96895 3.97592 3.98262 4.00196 4.01363 4.04107 4.09414 4.10071 4.10876 4.14095 4.15403 4.16066 4.17785 4.17955 4.19149 4.20466 4.27509 4.48576 4.55841 4.69590 4.83201 4.84726 4.85254 4.87483 4.91174 4.92781 5.06421 5.11757 5.12606 5.22603 5.32389 5.45572 5.80307 5.91096 6.31812 6.32613 6.36889 6.38422 6.38857 6.40330 6.41943 6.44224 6.50364 6.72147 6.72643 6.75464 23.50223 23.58667 23.64749 23.69483 23.87279 23.91625 23.92599 23.94720 23.95354 23.96465 23.97443 24.04464 24.06481 24.07363 24.08079 24.10172 24.14216 24.17618 24.18685 35.64191 35.71756 49.97068 50.04360 66.75449 66.76955 66.79213 66.82565 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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.182259 0.148445 -0.239899 0.429655 0.047678 -0.358197 0.415585 0.169079 -0.678519 -0.023764 -0.110137 -0.069001 -0.083869 0.175123 0.011682 -0.307234 -0.110856 -0.321694 0.180437 -0.007413 0.177821 0.172793 -0.472774 -0.195798 -0.223644 -0.196117 -0.013294 0.172631 -0.283311 0.202084 0.132743 0.201868 -0.214237 0.172515 0.177731 0.077188 0.386777 0.090464 0.185200 -0.00000 -7.4185 -0.4929 2.5296 7.8533 -155.7502 -156.9197 -150.3050 -12.9701 -2.2591 -11.7813 -1.4252 -2.5947 4.0200 -12.9701 -2.2591 -11.7813 -136.5623 -45.8759 -0.7560 -52.5216 62.6737 -10.3882 -19.2435 -33.4018 22.6159 28.4958 -7807.0919 -5490.1828 -812.7532 -51.2676 -34.2610 -364.6273 -112.8946 -57.6364 19.8084 -1836.7339 -1326.1756 -1030.8180 -27.0976 42.6252 25.3006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 MLEIFERM 2023-02-08T00:00:00.000 0 Electronic spectrum CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1391.0487427 RMSD=4.620e-09 PG=C01 [X(C19H12F4N2O2)] 0 1.9500380165 0.9250377034 -0.8627594235 0 1.8071370867 1.2611152514 0.1551737708 0 0.9634166996 2.3260159541 0.4578642593 0 0.2536521497 3.0508450982 -0.6486867685 0 0.7868982905 2.755295981 1.7762109179 0 1.4623471532 2.1014115812 2.8009740595 0 2.2940250075 1.0173051159 2.5179809349 0 2.8125705445 0.4839751823 3.3056359602 0 2.4519078737 0.6097063018 1.2010650694 0 3.3206049315 -0.4512247074 0.9451806571 0 0.1488571113 2.3126410901 -1.7781299877 0 0.889836747 4.2024987523 -1.0017838739 0 -1.0070046702 3.4117365191 -0.2994000861 0 1.3337800616 2.4264342029 3.8265025773 0 1.0136765385 -2.860706614 -0.2486287325 0 2.8038980073 -1.6185053908 0.4452768753 0 3.7080499687 -2.6574269724 0.1869489241 0 3.1877102669 -3.841577693 -0.3065637255 0 3.8473071148 -4.6745943021 -0.5202313588 0 1.8105230958 -3.9577325942 -0.5348930551 0 1.3727474466 -4.8647427121 -0.9286120904 0 0.1286157917 3.5868043482 1.9957700519 0 -1.0379103862 -3.9117722895 -0.9027760158 0 -1.072067809 -1.6964080644 -0.2748162831 0 -6.2736877227 0.0850705625 -0.9142242742 0 -4.9959372869 -0.3737225208 -0.7608131589 0 -3.991879003 0.5363286774 -0.4719011776 0 -4.2201914215 1.5904859274 -0.3728537005 0 -2.6952695507 0.0617478148 -0.3191742842 0 -1.8943802928 0.7586504869 -0.097157114 0 -2.4117323255 -1.3066164509 -0.4532291038 0 -3.4498096603 -2.2020772711 -0.7433505096 0 -4.7515872681 -1.7278708141 -0.8991909071 0 -5.5662375301 -2.4056770351 -1.1238603082 0 4.7649590419 -2.5185271673 0.3738438013 0 -0.4724047057 -2.8917620455 -0.5072889277 0 -0.4295251569 -0.9727448922 0.0364336872 0 1.5086269662 -1.7107355006 0.2429525898 0 -3.246573608 -3.2564802502 -0.8465035236 Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H12F4N2O2)] 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.95,.925,-.8628;1.8071,1.2611,.1552;.9634,2.326,.4579;.2537,3.0508,-.6487;.7869,2.7553,1.7762;1.4623,2.1014,2.801;2.294,1.0173,2.518;2.8126,.484,3.3056;2.4519,.6097,1.2011;3.3206,-.4512,.9452;.1489,2.3126,-1.7781;.8898,4.2025,-1.0018;-1.007,3.4117,-.2994;1.3338,2.4264,3.8265;1.0137,-2.8607,-.2486;2.8039,-1.6185,.4453;3.7081,-2.6574,.1869;3.1877,-3.8416,-.3066;3.8473,-4.6746,-.5202;1.8105,-3.9577,-.5349;1.3727,-4.8647,-.9286;.1286,3.5868,1.9958;-1.0379,-3.9118,-.9028;-1.0721,-1.6964,-.2748;-6.2737,.0851,-.9142;-4.9959,-.3737,-.7608;-3.9919,.5363,-.4719;-4.2202,1.5905,-.3729;-2.6953,.0617,-.3192;-1.8944,.7587,-.0972;-2.4117,-1.3066,-.4532;-3.4498,-2.2021,-.7434;-4.7516,-1.7279,-.8992;-5.5662,-2.4057,-1.1239;4.765,-2.5185,.3738;-.4724,-2.8918,-.5073;-.4295,-.9727,.0364;1.5086,-1.7107,.243;-3.2466,-3.2565,-.8465; oldchk=/home/mleiferm/archivo/herbicides/group12/picolinafen/gaussian/octanol/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF9 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 12 12 12 12 1 12 1 1 16 14 19 12 12 1 12 1 12 12 12 1 1 12 1 14 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 0 2 1 0 0 1 0 1 0 0 0 1 1 0 1 2 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1323 A 1161 A 1161 1698 1323 96 96 2412.9123062989 39 39 39 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 -0.0391755118 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.081460 0.000000 2.163379 1.391941 0.000000 2.728115 2.502527 1.501199 0.000000 3.415685 2.429244 1.397669 2.500366 0.000000 3.878742 2.797363 2.406147 3.776576 1.390660 0.000000 3.399448 2.424739 2.779806 4.280910 2.417078 1.395371 0.000000 4.279488 3.397095 3.862938 5.364099 3.406081 2.166538 1.083389 0.000000 2.147249 1.390666 2.390329 3.770022 2.776077 2.400859 1.387563 2.138949 0.000000 2.653526 2.418017 3.675171 4.920478 4.170378 3.662382 2.384145 2.589295 1.394878 0.000000 2.451040 2.755588 2.379781 1.353355 3.638183 4.768445 4.973551 6.023626 4.132751 5.011523 0.000000 3.447478 3.291159 2.378482 1.362246 3.134046 4.382157 4.950348 6.006512 4.494526 5.599683 2.173321 0.000000 3.904503 3.570883 2.373773 1.357019 2.820844 4.174562 4.956585 6.013088 4.697536 5.932930 2.175010 2.171786 0.000000 4.962171 3.880811 3.390424 4.645846 2.147307 1.083456 2.149406 2.496251 3.382844 4.531050 5.729651 5.163704 4.844911 0.000000 3.947884 4.216877 5.234859 5.973619 5.974185 5.841575 4.932788 5.201511 4.026647 3.542979 5.463590 7.104326 6.590089 6.683040 0.000000 2.984903 3.061030 4.352790 5.431698 4.996980 4.602918 3.391691 3.549951 2.379084 1.370925 5.238959 6.296166 6.354593 5.473159 2.286802 0.000000 4.126324 4.355394 5.695710 6.724249 6.352673 5.875615 4.575678 4.516248 3.644240 2.364817 6.421134 7.510925 7.700845 6.687986 2.736914 1.401279 0.000000 4.955987 5.306285 6.600837 7.498749 7.322608 6.924795 5.690823 5.647931 4.756919 3.616493 7.019583 8.394684 8.378917 7.733516 2.385768 2.377946 1.384385 0.000000 5.922232 6.312774 7.634267 8.521342 8.357214 7.914082 6.636350 6.505289 5.730081 4.501300 8.005142 9.369168 9.434079 8.696926 3.375414 3.370547 2.142069 1.083807 0.000000 4.895754 5.264274 6.417839 7.180317 7.173128 6.925494 5.857031 5.956721 4.928126 4.094699 6.604874 8.225268 7.893225 7.746395 1.385777 2.723878 2.410904 1.400811 2.159304 0.000000 5.818862 6.236138 7.334636 7.999204 8.107051 7.902224 6.879407 6.972140 5.972412 5.175364 7.330377 9.080387 8.634769 8.704820 2.146502 3.804447 3.401523 2.174374 2.515229 1.081355 0.000000 4.309730 3.407940 2.156765 2.701118 1.083027 2.152576 3.400592 4.306612 3.859061 5.253400 3.983243 3.153390 2.566727 2.480012 6.884116 6.054454 7.421227 8.357013 9.402640 8.133456 9.029315 0.000000 5.685435 5.997693 6.690789 7.085953 7.413278 7.491824 6.862884 7.201356 6.086768 5.864042 6.396717 8.340708 7.348388 8.256140 2.396175 4.672880 5.028421 4.268052 4.959192 2.872459 2.592314 8.123485 0.000000 4.043610 4.149898 4.567265 4.943048 5.242150 5.505196 5.147284 5.715254 4.462599 4.725934 4.452312 6.258966 5.108618 6.293389 2.388850 3.943059 4.897582 4.769536 5.755873 3.672950 4.054986 5.874482 2.302898 0.000000 8.266672 8.235680 7.699360 7.174433 8.013764 8.815587 9.276572 10.026287 8.993648 9.787515 6.852553 8.262988 6.259606 9.264450 7.888365 9.335576 10.410041 10.261865 11.191254 9.046691 9.108723 7.856188 6.586976 5.535283 0.000000 7.067089 7.056454 6.654898 6.268846 7.047584 7.779592 8.113507 8.845589 7.764438 8.490070 5.892401 7.459370 5.518531 8.303594 6.524023 7.990092 9.048367 8.899688 9.836582 7.695718 7.794714 7.038861 5.310737 4.169226 1.366262 0.000000 5.967432 5.877680 5.349991 4.937467 5.728397 6.550556 6.977344 7.782870 6.657822 7.513708 4.691185 6.128028 4.148156 7.100100 6.053535 7.187984 8.362001 8.410702 9.413230 7.339511 7.626229 5.689752 5.356975 3.680931 2.367686 1.385567 0.000000 6.225316 6.059372 5.301027 4.714235 5.571912 6.528819 7.149859 8.013451 6.925031 7.922715 4.645955 5.773262 3.694174 7.012845 6.871821 7.765616 9.011945 9.186333 10.215551 8.196249 8.559194 5.339269 6.378289 4.552358 2.603114 2.147186 1.083136 0.000000 4.756011 4.683498 4.372263 4.211819 4.875585 5.584025 5.818556 6.607104 5.394888 6.168669 3.909492 5.519489 3.751407 6.245928 4.722499 5.800731 6.975140 7.060139 8.079522 6.041931 6.417981 5.075364 4.344686 2.393296 3.627631 2.382803 1.389154 2.159933 0.000000 3.923440 3.743978 3.306310 3.189418 3.832148 4.633551 4.944551 5.814622 4.538478 5.454020 3.068448 4.519989 2.804854 5.347675 4.645372 5.293290 6.567916 6.858104 7.916193 6.013501 6.556523 4.058486 4.816161 2.595202 4.505512 3.367843 2.142279 2.485429 1.084614 0.000000 4.916608 4.976169 5.041601 5.111746 5.630344 6.100245 6.030991 6.680466 5.483063 5.962125 4.627203 6.446055 4.925422 6.802987 3.767026 5.301640 6.299703 6.148276 7.107977 4.986234 5.216180 6.032954 2.979315 1.406581 4.130861 2.764600 2.427686 3.416165 1.403846 2.158650 0.000000 6.241111 6.358973 6.436079 6.427891 6.990954 7.430447 7.347948 7.926322 6.820348 7.194104 5.865480 7.740666 6.138346 8.073996 4.538860 6.392359 7.232410 6.850943 7.707855 5.549494 5.511911 7.336148 2.960698 2.475658 3.637929 2.394514 2.804709 3.887710 2.423667 3.406293 1.401294 0.000000 7.207706 7.284407 7.137007 6.924688 7.611267 8.183374 8.297813 8.932487 7.859115 8.378056 6.411913 8.185687 6.387269 8.753406 5.911414 7.674954 8.579583 8.237197 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3.883453 4.966423 3.404798 4.302467 2.157219 1.078754 2.145807 2.486289 8.137474 2.818528 3.732397 5.117438 0.000000 C19H12F4N2O2 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9197,-.9749,-1.349;-1.996,-1.41,-.3619;-1.2398,-2.5199,.0041;-.3162,-3.1535,-.9955;-1.3469,-3.0773,1.2813;-2.22,-2.5074,2.2015;-2.9685,-1.3806,1.8591;-3.6388,-.9119,2.5695;-2.8436,-.8454,.585;-3.634,.2567,.259;.0275,-2.3138,-1.9996;-.869,-4.2498,-1.5856;.8409,-3.5778,-.4276;-2.3118,-2.9319,3.1941;-1.1164,2.7102,-.1824;-3.0183,1.453,-.0042;-3.843,2.5343,-.3422;-3.2249,3.7466,-.5968;-3.8209,4.6126,-.8605;-1.83,3.8493,-.5195;-1.315,4.7784,-.7215;-.7534,-3.9423,1.5506;1.0317,3.7668,-.2862;.9227,1.5015,.1135;6.1341,-.3415,.4037;4.8548,.1327,.331;3.8083,-.7752,.3124;4.0058,-1.8394,.3525;2.5108,-.2848,.2365;1.6779,-.9793,.2163;2.2681,1.0968,.1817;3.3481,1.9894,.2048;4.6513,1.4996,.2787;5.4981,2.1749,.2974;-4.9162,2.4049,-.3952;.391,2.7283,-.1202;.2257,.7678,.2106;-1.709,1.5314,.0789;3.176,3.0536,.1659; 0.1983598 0.1549627 0.0972565 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= 1161 RedAO= T EigKep= 1.18D-06 NBF= 1161 NBsUse= 1156 1.00D-06 EigRej= 9.80D-07 NBFU= 1156 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= 1294 1294 1294 1294 1294 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1391.05257535025 -1391.09736169407 -0.044786343821 -1391.14241866427 -0.045056970204 -1391.14294536045 -0.000526696178 -1391.14299412303 -0.000048762578 -1391.14299807349 -0.000003950462 -1391.14299898687 -0.000000913381 -1391.14299903246 -0.000000045588 -1391.14299904042 -0.000000007956 -1391.14299904058 -0.000000000161 -1391.14299904101 -0.000000000434 -1391.14299904 11 1.385418202184e+03 -8.086988889334e+03 2.897551864588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321097884 LenY= 11319346232 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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4.57594 4.59091 4.60277 4.61377 4.63065 4.65222 4.65525 4.66345 4.67252 4.67419 4.68868 4.69737 4.70996 4.71429 4.71889 4.72197 4.72490 4.74091 4.74615 4.75134 4.75685 4.76753 4.77500 4.77598 4.79335 4.79858 4.81468 4.82453 4.84121 4.84718 4.85158 4.87862 4.89556 4.91533 4.92900 4.93621 4.95007 4.96124 4.97153 4.99079 5.00615 5.01969 5.02123 5.07984 5.08797 5.11706 5.13847 5.15257 5.16314 5.18663 5.20486 5.20691 5.23359 5.25447 5.25930 5.33314 5.33744 5.36293 5.38198 5.40688 5.43025 5.43580 5.50289 5.52671 5.53906 5.56107 5.59705 5.64234 5.66979 5.69384 5.69587 5.72270 5.79078 5.82576 5.83604 5.85760 5.88895 5.88979 5.93183 5.97158 5.97873 5.98157 5.98701 6.03775 6.08391 6.12766 6.13945 6.15876 6.26712 6.29387 6.32541 6.41613 6.42691 6.43999 6.48420 6.49244 6.51801 6.52859 6.53565 6.53640 6.53969 6.59155 6.59586 6.59849 6.61737 6.62005 6.62100 6.62896 6.64424 6.65764 6.66954 6.69107 6.72457 6.73361 6.74400 6.74743 6.74858 6.76170 6.79814 6.81271 6.83222 6.84180 6.84559 6.85495 6.85998 6.86722 6.89940 6.91369 6.93417 6.97878 7.04441 7.07316 7.09207 7.09523 7.10562 7.11077 7.11411 7.12507 7.13870 7.14321 7.16052 7.16875 7.17165 7.18386 7.22818 7.24217 7.25086 7.26236 7.27745 7.27982 7.29578 7.31287 7.32133 7.33010 7.33392 7.34354 7.34774 7.35377 7.36921 7.37368 7.38170 7.40482 7.40694 7.41021 7.41598 7.43645 7.44472 7.45551 7.46044 7.47106 7.48218 7.50563 7.51180 7.51766 7.52826 7.55787 7.56735 7.57818 7.59108 7.60680 7.61359 7.62356 7.62942 7.63681 7.65504 7.67035 7.67870 7.69446 7.70500 7.71460 7.72222 7.77784 7.84788 7.85775 7.88478 7.89165 7.91898 7.92291 7.93832 7.94812 7.95575 7.96620 7.96835 8.01757 8.02082 8.04556 8.06172 8.07790 8.09166 8.10361 8.11364 8.15057 8.22870 8.26680 8.28306 8.29841 8.31498 8.33748 8.34419 8.35045 8.42504 8.45335 8.48083 8.48649 8.52935 8.54933 8.68537 8.73318 8.87502 8.89429 8.97675 9.09822 9.12668 9.37974 9.38960 10.34576 10.46283 10.61944 10.62743 10.73451 10.84359 11.17603 11.25334 11.42787 11.57136 14.40118 14.44432 14.49914 14.50930 14.61242 14.66713 14.85917 15.04081 15.09476 15.13908 19.28966 19.29603 19.31758 19.32908 19.34482 19.35430 19.35887 19.36610 19.37146 19.37983 19.38058 19.40549 19.44766 19.45930 19.46129 19.47912 19.61973 19.73097 19.85005 19.86196 24.03268 24.05160 24.28289 24.42986 24.94345 24.96307 24.97062 24.99816 25.00266 25.13987 25.23355 25.38432 25.39560 25.40914 25.42428 25.43294 25.70025 25.80411 25.81292 36.16653 36.38789 50.29570 50.44332 66.96585 67.02304 67.03706 67.05294 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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.179630 -0.395337 0.524960 1.500204 -0.535781 -0.006479 -0.229043 0.163533 0.399007 -0.791435 -0.496523 -0.437622 -0.456857 0.159168 0.553268 0.782323 -0.432372 -0.106770 0.160097 0.126101 0.172769 0.158456 -0.918428 -0.900748 -0.566792 0.262139 -0.137209 0.166476 -0.128957 0.274185 0.416389 0.199707 -0.291854 0.164960 0.160893 0.671198 0.392098 -0.942644 0.187290 -0.00000 -7.2850 -0.6237 2.4475 7.7104 -153.8461 -156.6614 -149.7950 -12.8932 -2.1145 -11.3588 -0.4120 -3.2272 3.6392 -12.8932 -2.1145 -11.3588 -130.3062 -49.6770 -2.0383 -51.7268 59.3563 -10.1832 -18.3236 -33.1575 21.4622 27.5092 -7716.7955 -5472.2105 -811.6951 -57.2862 -30.3097 -357.2477 -103.8498 -54.8910 23.3884 -1835.7779 -1322.0996 -1027.6192 -25.5814 43.4816 24.7680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 MLEIFERM 2023-02-08T00:00:00.000 0 Single Point CONF9 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1391.142999 RMSD=7.145e-09 Dipole=2.5942369,0.1623662,1.5638952 Quadrupole=-0.2570358,-4.0953821,4.3524179,-11.0988279,-0.400798,5.5700876 PG=C01 [X(C19H12F4N2O2)] 0 1.9500380165 0.9250377034 -0.8627594235 0 1.8071370867 1.2611152514 0.1551737708 0 0.9634166996 2.3260159541 0.4578642593 0 0.2536521497 3.0508450982 -0.6486867685 0 0.7868982905 2.755295981 1.7762109179 0 1.4623471532 2.1014115812 2.8009740595 0 2.2940250075 1.0173051159 2.5179809349 0 2.8125705445 0.4839751823 3.3056359602 0 2.4519078737 0.6097063018 1.2010650694 0 3.3206049315 -0.4512247074 0.9451806571 0 0.1488571113 2.3126410901 -1.7781299877 0 0.889836747 4.2024987523 -1.0017838739 0 -1.0070046702 3.4117365191 -0.2994000861 0 1.3337800616 2.4264342029 3.8265025773 0 1.0136765385 -2.860706614 -0.2486287325 0 2.8038980073 -1.6185053908 0.4452768753 0 3.7080499687 -2.6574269724 0.1869489241 0 3.1877102669 -3.841577693 -0.3065637255 0 3.8473071148 -4.6745943021 -0.5202313588 0 1.8105230958 -3.9577325942 -0.5348930551 0 1.3727474466 -4.8647427121 -0.9286120904 0 0.1286157917 3.5868043482 1.9957700519 0 -1.0379103862 -3.9117722895 -0.9027760158 0 -1.072067809 -1.6964080644 -0.2748162831 0 -6.2736877227 0.0850705625 -0.9142242742 0 -4.9959372869 -0.3737225208 -0.7608131589 0 -3.991879003 0.5363286774 -0.4719011776 0 -4.2201914215 1.5904859274 -0.3728537005 0 -2.6952695507 0.0617478148 -0.3191742842 0 -1.8943802928 0.7586504869 -0.097157114 0 -2.4117323255 -1.3066164509 -0.4532291038 0 -3.4498096603 -2.2020772711 -0.7433505096 0 -4.7515872681 -1.7278708141 -0.8991909071 0 -5.5662375301 -2.4056770351 -1.1238603082 0 4.7649590419 -2.5185271673 0.3738438013 0 -0.4724047057 -2.8917620455 -0.5072889277 0 -0.4295251569 -0.9727448922 0.0364336872 0 1.5086269662 -1.7107355006 0.2429525898 0 -3.246573608 -3.2564802502 -0.8465035236