Gaussian 16 GINC-PIMPOLLAR MLEIFERM Optimization CONF3 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:1.8756,.7147,1.3624;2.0543,1.3026,.4724;1.4047,2.5115,.2731;.3714,2.9629,1.2579;1.6513,3.2747,-.8634;2.5615,2.8185,-1.8013;3.2054,1.6026,-1.6264;3.9115,1.2412,-2.3632;2.9455,.8541,-.4918;3.654,-.3102,-.3326;-.8531,2.5474,.8973;.3133,4.2949,1.3535;.5886,2.4901,2.4892;2.7676,3.4112,-2.6823;1.0996,-2.6845,.0838;3.0183,-1.4775,-.0944;3.8164,-2.5829,.2053;3.1734,-3.7774,.4439;3.7501,-4.661,.6825;1.7824,-3.8432,.3914;1.2594,-4.7668,.5917;1.1474,4.2183,-1.0243;-1.041,-3.6916,.2525;-.9211,-1.4641,-.2356;-6.1175,.2731,-.7963;-4.857,-.17,-.6522;-3.811,.6276,-1.0724;-3.9971,1.5989,-1.5118;-2.5169,.1614,-.9244;-1.6928,.779,-1.2603;-2.2619,-1.0898,-.3598;-3.3369,-1.8718,.0636;-4.6363,-1.4076,-.0861;-5.4679,-2.0165,.2442;4.8935,-2.4956,.2485;-.4008,-2.6754,.0403;-.236,-.7394,-.4187;1.7154,-1.5299,-.1655;-3.1836,-2.8373,.5171; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4734217/Gau-28863.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4734217/" 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 CONF3 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 1.0816 1.3868 1.3874 1.4971 1.391 1.3424 1.3367 1.3367 1.3843 1.0817 1.387 1.0816 1.0826 1.3839 1.3721 1.3503 1.3796 1.501 1.3321 1.396 1.3058 1.3774 1.0815 1.0818 1.3936 1.0801 1.2197 1.3977 1.3469 1.0139 1.3438 1.3808 1.3787 1.0822 1.3835 1.0832 1.3962 1.3951 1.3879 1.0777 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 16 120.9781 120.152 118.8698 119.4483 120.8408 119.6275 111.0725 112.182 112.7744 106.7391 106.6244 107.0789 119.2984 121.1692 119.532 120.575 119.7732 119.6502 120.6358 119.3659 119.9965 121.0343 121.6892 117.1976 120.7212 120.4154 122.74 116.8365 116.9527 119.6557 123.3876 117.1937 120.9297 121.8765 119.8469 120.0254 120.1244 117.5667 121.3259 121.1059 129.0215 116.1565 114.7564 119.1702 119.3505 121.4792 120.778 118.774 120.4478 119.1008 121.0707 119.8271 116.8141 124.2082 118.9669 120.0781 121.349 118.5713 119.6293 120.4876 119.8829 120.9698 113.4239 125.6037 119.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -4.2732 179.0594 175.8268 -0.8406 -178.865 -2.1859 1.0357 177.7149 -91.3536 149.2777 28.2698 85.3547 -34.0139 -155.0219 -0.2467 179.9801 -176.9082 3.3187 1.1669 -179.299 -179.0562 0.4779 179.5082 -0.9789 -0.0265 179.4864 -0.1377 -176.9608 179.3784 2.5553 55.5401 -127.6589 -172.9237 7.7845 -178.6183 0.9378 0.3105 179.8666 -1.2524 178.1898 179.7573 -0.8005 -1.2762 177.6886 -179.7464 0.3955 -0.4835 179.6585 -179.3886 1.3674 -179.8509 -0.5099 0.0057 179.3467 0.585 -178.9721 179.9241 0.367 -166.9028 14.3116 9.9686 -168.817 179.6768 -0.9114 2.7692 -177.8191 0.0767 -179.7765 -179.759 0.3878 179.903 -0.2823 -0.2615 179.5532 179.4593 -0.1197 -0.3944 -179.9734 -179.1174 -0.2653 1.3066 -179.8413 179.154 -0.3783 0.3928 -179.1395 -0.1364 -179.9522 179.4088 -0.407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2419.9553564779 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= 1.00D-06 NBF= 666 NBsUse= 665 1.00D-06 EigRej= 5.58D-07 NBFU= 665 Berny optimization. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00460 0.00680 0.00936 0.01462 0.01708 0.01991 0.02035 0.02134 0.02172 0.02204 0.02221 0.02234 0.02246 0.02253 0.02260 0.02270 0.02271 0.02275 0.02279 0.02284 0.02293 0.02307 0.02309 0.02325 0.02344 0.02360 0.02492 0.02569 0.02667 0.02852 0.03317 0.04070 0.07220 0.10646 0.10857 0.15004 0.15962 0.15984 0.15992 0.16000 0.16000 0.16004 0.16008 0.16018 0.16047 0.16061 0.16566 0.21319 0.22047 0.22064 0.22270 0.22971 0.23516 0.23641 0.23769 0.23847 0.24536 0.24741 0.24880 0.24978 0.24991 0.25017 0.25070 0.25168 0.25883 0.26303 0.28770 0.32199 0.33321 0.35425 0.35631 0.35690 0.35713 0.35728 0.35786 0.35807 0.35815 0.35832 0.35965 0.36045 0.36947 0.40125 0.43230 0.43329 0.43579 0.43820 0.43949 0.45652 0.45753 0.46799 0.47335 0.47566 0.47875 0.47976 0.48192 0.48243 0.48510 0.48826 0.49095 0.51460 0.51742 0.53630 0.55533 0.57239 0.57377 0.57715 0.59420 0.62365 0.67979 0.95696 -1.83981494e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.04474 2.63161 2.62597 2.83670 2.63982 2.57850 2.55887 2.55849 2.62975 2.04614 2.63583 2.04744 2.04728 2.62290 2.63619 2.58989 2.61890 2.85066 2.54250 2.64800 2.48450 2.61584 2.04524 2.04812 2.64663 2.04347 2.32755 2.65779 2.56428 1.92112 2.58202 2.61822 2.61316 2.04677 2.62499 2.04912 2.65264 2.64876 2.63480 2.03842 2.04717 2.12123 2.09468 2.06721 2.07987 2.11324 2.08870 1.95077 1.96649 1.96880 1.85208 1.85209 1.86532 2.08195 2.10004 2.10117 2.10119 2.09224 2.08974 2.11849 2.08019 2.08450 2.12246 2.09614 2.06367 2.06651 2.10725 2.14298 2.03292 2.04372 2.07838 2.16104 2.04618 2.09791 2.13910 2.09325 2.09185 2.09808 2.05628 2.10062 2.12628 2.26891 2.03111 1.98317 2.07185 2.07509 2.13624 2.10021 2.06576 2.11721 2.08740 2.10748 2.08831 2.03660 2.16056 2.08602 2.09132 2.09984 2.09203 2.07955 2.09496 2.10867 2.12053 1.97207 2.19057 2.06798 -0.05161 -3.13658 3.07739 -0.00759 -3.14036 -0.04574 0.01364 3.10825 -1.55664 2.64276 0.52875 1.52914 -0.55464 -2.66866 -0.00636 3.14081 -3.09105 0.05612 0.01467 -3.13285 -3.13251 0.00315 3.12949 -0.00886 -0.00618 3.13865 -0.00555 -3.10100 3.13922 0.04377 1.21874 -1.96827 -3.07106 0.08007 -3.12691 0.01076 0.00484 -3.14068 -0.02965 3.10598 3.12119 -0.02637 -0.01115 3.12099 -3.13272 0.00954 -0.00116 3.14110 3.14065 0.00928 3.14119 -0.00531 -0.00109 3.13560 0.00355 -3.13405 3.14023 0.00262 -3.12043 0.02577 0.02060 -3.11639 -3.12985 0.00549 0.01229 -3.13556 0.00162 -3.14150 -3.14019 -0.00012 -3.14138 -0.00094 0.00043 3.14087 3.14098 -0.00042 -0.00215 3.13963 -3.13655 0.00065 0.00524 -3.14075 3.13653 -0.00412 -0.00033 -3.14099 -0.00019 -3.14062 3.14047 0.00004 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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-0.00002 0.00001 0.00002 -0.00004 -0.00007 -0.00003 -0.00005 -0.00014 -0.00011 0.00012 -0.00001 0.00002 0.00001 -0.00004 -0.00005 0.00009 0.00011 0.00015 0.00016 0.00004 -0.00002 -0.00013 -0.00013 0.00001 0.00001 0.00012 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00001 0.00002 0.00027 0.00029 0.00001 0.00003 -0.00015 -0.00014 0.00010 0.00011 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00005 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 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 -0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00000 0.00003 0.00005 0.00007 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00012 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00003 -0.00006 -0.00001 -0.00004 0.00017 0.00020 -0.00037 -0.00045 -0.00007 -0.00007 -0.00006 -0.00005 -0.00002 -0.00003 -0.00004 -0.00005 0.00006 0.00008 -0.00011 -0.00013 -0.00003 -0.00004 0.00007 -0.00002 0.00002 0.00003 0.00004 0.00004 0.00001 0.00000 0.00002 0.00001 0.00063 0.00066 -0.00013 -0.00010 -0.00055 -0.00057 0.00019 0.00018 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00005 0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 2.04474 2.63161 2.62598 2.83670 2.63982 2.57855 2.55885 2.55848 2.62975 2.04613 2.63582 2.04744 2.04728 2.62291 2.63617 2.58988 2.61888 2.85065 2.54251 2.64801 2.48449 2.61583 2.04524 2.04812 2.64665 2.04347 2.32755 2.65779 2.56430 1.92113 2.58201 2.61822 2.61317 2.04677 2.62500 2.04912 2.65264 2.64876 2.63480 2.03842 2.04717 2.12123 2.09468 2.06720 2.07987 2.11325 2.08868 1.95075 1.96648 1.96879 1.85210 1.85210 1.86534 2.08194 2.10004 2.10118 2.10119 2.09224 2.08974 2.11848 2.08020 2.08449 2.12244 2.09615 2.06367 2.06653 2.10726 2.14298 2.03290 2.04371 2.07839 2.16104 2.04618 2.09789 2.13911 2.09325 2.09185 2.09807 2.05628 2.10062 2.12628 2.26891 2.03113 1.98315 2.07186 2.07510 2.13623 2.10021 2.06577 2.11720 2.08739 2.10747 2.08832 2.03660 2.16055 2.08603 2.09132 2.09984 2.09202 2.07955 2.09496 2.10867 2.12054 1.97206 2.19057 2.06798 -0.05160 -3.13657 3.07735 -0.00762 -3.14036 -0.04572 0.01368 3.10832 -1.55675 2.64266 0.52864 1.52903 -0.55474 -2.66877 -0.00635 3.14080 -3.09104 0.05612 0.01468 -3.13286 -3.13248 0.00317 3.12948 -0.00886 -0.00617 3.13867 -0.00557 -3.10106 3.13921 0.04372 1.21891 -1.96807 -3.07142 0.07962 -3.12698 0.01070 0.00479 -3.14072 -0.02966 3.10594 3.12116 -0.02642 -0.01109 3.12106 -3.13283 0.00941 -0.00119 3.14106 3.14072 0.00926 3.14121 -0.00528 -0.00105 3.13564 0.00356 -3.13405 3.14024 0.00263 -3.11979 0.02643 0.02048 -3.11648 -3.13040 0.00492 0.01248 -3.13538 0.00161 -3.14150 -3.14018 -0.00011 -3.14138 -0.00095 0.00042 3.14085 3.14100 -0.00041 -0.00213 3.13965 -3.13656 0.00061 0.00522 -3.14080 3.13655 -0.00410 -0.00029 -3.14094 -0.00021 -3.14063 3.14045 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001344 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.185294e-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 1.082 1.3926 1.3896 1.5011 1.3969 1.3645 1.3541 1.3539 1.3916 1.0828 1.3948 1.0835 1.0834 1.388 1.395 1.3705 1.3859 1.5085 1.3454 1.4013 1.3147 1.3842 1.0823 1.0838 1.4005 1.0814 1.2317 1.4064 1.357 1.0166 1.3663 1.3855 1.3828 1.0831 1.3891 1.0843 1.4037 1.4017 1.3943 1.0787 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 16 121.5375 120.0164 118.4422 119.1677 121.0796 119.6737 111.7707 112.6717 112.804 106.1166 106.117 106.8748 119.2872 120.3236 120.3884 120.3894 119.8764 119.7333 121.3803 119.1863 119.4331 121.6077 120.0998 118.2396 118.4022 120.7362 122.7836 116.4779 117.0963 119.0825 123.8187 117.2376 120.2011 122.5612 119.9343 119.8543 120.2109 117.8162 120.3566 121.8269 129.9989 116.3741 113.627 118.7085 118.8942 122.3973 120.3334 118.3596 121.3069 119.5992 120.7497 119.6511 116.6885 123.7908 119.5202 119.8236 120.312 119.8644 119.1495 120.0326 120.8178 121.4973 112.9914 125.5102 118.4865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.9568 -179.7128 176.3214 -0.4346 -179.9291 -2.6209 0.7814 178.0896 -89.1892 151.4193 30.295 87.6132 -31.7784 -152.9027 -0.3644 179.9554 -177.1042 3.2156 0.8404 -179.4992 -179.4796 0.1808 179.3068 -0.5075 -0.3541 179.8317 -0.3178 -177.6744 179.8643 2.5077 69.8287 -112.7735 -175.9586 4.5878 -179.1585 0.6166 0.2774 -179.9475 -1.6986 177.9593 178.8313 -1.5109 -0.639 178.8194 -179.4918 0.5465 -0.0666 179.9717 179.946 0.5314 179.9767 -0.3043 -0.0626 179.6564 0.2036 -179.568 179.9218 0.1502 -178.7872 1.4764 1.1806 -178.5558 -179.3272 0.3144 0.7042 -179.6541 0.0926 -179.9946 -179.9196 -0.0068 -179.9877 -0.0538 0.0245 179.9584 179.9648 -0.0243 -0.1233 179.8876 -179.711 0.0372 0.2999 -179.9518 179.7102 -0.2362 -0.0191 -179.9655 -0.011 -179.9444 179.9356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0384640978 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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8.128928 2.809799 3.737781 5.125836 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:-2.2638,-.8387,1.3104;-2.2382,-1.2444,.3076;-1.5889,-2.443,.023;-.8523,-3.1545,1.1205;-1.5568,-2.9549,-1.2763;-2.1916,-2.2566,-2.299;-2.8381,-1.0495,-2.0336;-3.3277,-.4871,-2.8195;-2.8495,-.559,-.7353;-3.5436,.6245,-.4829;.445,-2.7414,1.2099;-.8079,-4.4952,.9354;-1.3987,-2.9442,2.3413;-2.1796,-2.6491,-3.3089;-.8221,2.7781,.2235;-2.827,1.7375,-.1278;-3.5563,2.8871,.2039;-2.8352,4.0161,.5525;-3.3551,4.9297,.8167;-1.4355,3.9721,.5683;-.8409,4.8328,.8422;-1.0478,-3.8878,-1.484;1.4047,3.6066,.5218;1.1108,1.4052,-.0841;6.1499,-.8532,-.4705;4.9151,-.2767,-.3707;3.7975,-1.0433,-.6586;3.9063,-2.0793,-.955;2.5458,-.4499,-.5549;1.6575,-1.0311,-.7761;2.4182,.8932,-.1674;3.5682,1.6423,.1169;4.8256,1.0488,.0131;5.725,1.6124,.2299;-4.6383,2.8706,.1824;.681,2.6516,.2366;.3573,.7557,-.2937;-1.5136,1.6782,-.126;3.485,2.6752,.4164; 0.1940771 0.1512650 0.0967997 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= 685 685 685 685 685 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= 1.01D-06 NBF= 666 NBsUse= 664 1.00D-06 EigRej= 8.70D-07 NBFU= 664 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 -2.90357840e+00 -1.07599450e-01 -1.04233239e+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 -0.000251728 -0.000047835 -0.000183915 -0.000494035 -0.002812238 0.005577893 0.001423243 -0.000062066 -0.000475186 0.011553339 -0.003802206 -0.008342417 -0.002614448 0.005132885 -0.001552365 0.000750935 0.002672682 -0.004197363 0.003665453 -0.000624320 -0.003846388 0.000522566 -0.001555274 0.000261745 -0.004174211 0.006673285 -0.002003263 0.013606487 0.001742084 -0.000423230 -0.016886838 -0.004754272 -0.003766836 -0.001638509 0.016225809 0.001453573 0.002451319 -0.005673290 0.014376196 0.000264379 0.000743206 -0.001258628 -0.004334702 -0.004678478 0.000798718 0.002316461 -0.007972115 0.002247074 0.005436315 -0.000483107 0.000380093 0.002423030 -0.004691544 0.001332465 0.000856883 -0.001295459 0.000241276 -0.000016721 -0.005766244 0.001355811 -0.001721759 0.000109195 -0.000145915 -0.001218615 0.000602233 0.001450113 -0.011145882 -0.015080588 0.003003043 -0.000171333 0.004935213 -0.000799105 -0.014243842 0.004978862 -0.001594962 0.009909078 -0.003475697 0.001333948 -0.000007175 0.005409813 -0.002464421 -0.001396608 0.000554425 -0.000232796 0.002931716 0.003764133 -0.002401602 0.001205704 0.000402459 0.000209174 -0.002251767 0.001108448 -0.000409254 -0.000467925 -0.005077426 0.002743818 -0.004120782 -0.003405723 0.001609179 -0.001502386 0.000474399 -0.000131405 0.000544089 0.001404664 -0.000246808 0.010293181 0.004786873 -0.000772764 0.002261034 0.000264492 -0.000099425 -0.005868398 0.009895634 -0.002881883 0.002112450 -0.000622914 -0.000144186 0.016886838 0.004904432 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1391.04863284248 -1391.04863601328 -0.000003170803 -1391.04863602483 -0.000000011548 -1391.04863604672 -0.000000021893 -1391.04863604791 -0.000000001186 -1391.04863604832 -0.000000000412 -1391.04863604829 0.000000000031 -1391.04863604808 0.000000000210 -1391.04863605 8 1.385893864703e+03 -8.065362675883e+03 2.886318970979e+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) PT59139.700S Wed Feb 8 09:35:26 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 0.181514 -0.047505 0.012559 0.489794 -0.203255 -0.185610 0.282991 0.166718 -0.519139 -0.012119 -0.043091 -0.117564 -0.117976 0.171013 -0.085296 -0.297266 -0.072905 -0.290560 0.177209 -0.018924 0.176014 0.170505 -0.465559 -0.151732 -0.206370 -0.332057 0.103551 0.168841 -0.543092 0.178260 0.358877 0.111634 -0.157365 0.169019 0.174639 0.171217 0.370362 0.053232 0.179433 -0.00000 -24.72365 -24.72348 -24.71903 -24.69366 -19.18474 -19.10919 -14.36113 -14.33246 -10.44004 -10.29387 -10.28880 -10.26096 -10.25494 -10.23546 -10.23250 -10.21621 -10.20417 -10.20063 -10.19700 -10.19658 -10.19447 -10.19392 -10.19158 -10.18904 -10.18780 -10.18650 -10.18476 -1.32690 -1.24137 -1.23591 -1.22908 -1.10983 -1.05912 -0.97426 -0.95366 -0.88925 -0.86878 -0.82454 -0.80963 -0.79264 -0.77058 -0.76777 -0.75457 -0.72023 -0.68626 -0.66924 -0.64960 -0.64644 -0.63386 -0.62327 -0.60590 -0.60075 -0.58957 -0.58683 -0.56435 -0.55216 -0.53606 -0.53428 -0.51619 -0.50427 -0.50118 -0.49296 -0.48492 -0.48310 -0.48163 -0.47457 -0.46396 -0.45649 -0.45390 -0.44918 -0.44672 -0.44198 -0.43906 -0.43651 -0.43176 -0.42582 -0.42312 -0.41763 -0.41268 -0.40768 -0.39678 -0.39042 -0.38804 -0.38008 -0.37725 -0.35903 -0.35397 -0.32029 -0.31301 -0.30862 -0.28263 -0.28062 -0.27228 -0.27067 -0.25561 -0.23181 -0.07401 -0.04584 -0.03802 -0.02798 -0.02673 -0.00767 0.00018 0.01238 0.01632 0.02395 0.02693 0.02949 0.03429 0.03722 0.04254 0.04494 0.04592 0.04951 0.05088 0.05388 0.06085 0.06791 0.06931 0.07150 0.07460 0.07774 0.08109 0.08927 0.09246 0.09488 0.09751 0.09988 0.10119 0.10734 0.11048 0.11373 0.11764 0.12183 0.12281 0.12358 0.12986 0.13200 0.13443 0.13617 0.14128 0.14334 0.14368 0.14609 0.14995 0.15185 0.15653 0.16037 0.16195 0.16235 0.16536 0.17160 0.17386 0.17556 0.18114 0.18322 0.18808 0.18995 0.19313 0.19398 0.19676 0.19722 0.20089 0.20256 0.20463 0.20719 0.20792 0.21147 0.21387 0.21657 0.21680 0.22297 0.22522 0.22694 0.23059 0.23405 0.23701 0.23874 0.24116 0.24174 0.24274 0.24490 0.24781 0.25559 0.25595 0.25637 0.25950 0.26189 0.26381 0.26677 0.26909 0.27269 0.27558 0.27885 0.28174 0.28513 0.28819 0.29178 0.29309 0.29504 0.29842 0.30121 0.30270 0.30898 0.31595 0.31867 0.32199 0.32580 0.32908 0.33102 0.33724 0.33944 0.34196 0.34770 0.35066 0.35207 0.35654 0.36007 0.36129 0.36514 0.36695 0.37168 0.37516 0.38206 0.38461 0.38719 0.39088 0.39502 0.39988 0.40756 0.41186 0.41349 0.42606 0.42747 0.43366 0.43578 0.44280 0.44787 0.45366 0.45696 0.46374 0.46779 0.47204 0.47902 0.48019 0.48770 0.50231 0.51386 0.51924 0.52252 0.52785 0.53574 0.53807 0.54055 0.55081 0.55623 0.56160 0.56506 0.56825 0.57564 0.58118 0.58988 0.59497 0.59613 0.60145 0.60665 0.60920 0.61325 0.61450 0.62747 0.63981 0.64099 0.64540 0.64709 0.65313 0.65946 0.66616 0.66851 0.67442 0.67529 0.68013 0.69183 0.69417 0.70218 0.70497 0.71190 0.71399 0.71750 0.71869 0.72303 0.73147 0.73446 0.74527 0.74654 0.75257 0.76153 0.76311 0.77316 0.77538 0.78189 0.79077 0.79586 0.80305 0.81713 0.81975 0.82513 0.83298 0.83982 0.85071 0.85362 0.85680 0.86026 0.86944 0.88144 0.88257 0.89374 0.89482 0.90420 0.91330 0.91536 0.91987 0.92880 0.94086 0.94575 0.94852 0.96336 0.96590 0.97449 0.98456 0.99050 0.99724 1.00111 1.00374 1.01552 1.02201 1.02549 1.02580 1.03344 1.03891 1.04279 1.05602 1.06632 1.06729 1.07345 1.07658 1.07965 1.08546 1.09660 1.10442 1.11407 1.12315 1.12963 1.13883 1.14758 1.15211 1.16022 1.17583 1.18786 1.19808 1.21036 1.22148 1.23419 1.24401 1.27604 1.28447 1.30585 1.31391 1.32403 1.32842 1.34431 1.35557 1.37466 1.38664 1.39827 1.40702 1.41752 1.42639 1.42963 1.43523 1.44331 1.45339 1.46420 1.46766 1.47694 1.49242 1.50150 1.50697 1.51172 1.51696 1.52047 1.52611 1.53002 1.53539 1.54167 1.54813 1.55360 1.55586 1.55714 1.55852 1.56695 1.56989 1.57236 1.57863 1.58225 1.59092 1.59817 1.61287 1.61921 1.64164 1.65887 1.66238 1.66804 1.67074 1.67468 1.68373 1.69270 1.70505 1.71267 1.71912 1.72190 1.73827 1.74720 1.75037 1.75808 1.76689 1.77490 1.77915 1.80396 1.81563 1.82857 1.83839 1.84909 1.88256 1.88837 1.89083 1.90332 1.90559 1.91309 1.91833 1.92646 1.92732 1.93089 1.93429 1.94554 1.95337 1.96597 1.97429 1.98221 1.98707 1.98986 1.99355 2.00677 2.00899 2.01906 2.02530 2.02724 2.03639 2.04991 2.06392 2.06896 2.07724 2.08085 2.08876 2.09304 2.10228 2.10979 2.14242 2.15222 2.16738 2.17481 2.18243 2.19219 2.23050 2.24085 2.25026 2.26112 2.27991 2.32296 2.32905 2.34543 2.35417 2.38034 2.40254 2.41929 2.42280 2.43259 2.43791 2.44505 2.45995 2.47993 2.51130 2.51864 2.55888 2.57264 2.62159 2.63212 2.63326 2.64649 2.65475 2.66908 2.69667 2.70875 2.71127 2.72004 2.72405 2.72499 2.73010 2.73263 2.74103 2.74766 2.75841 2.76041 2.76354 2.77278 2.78169 2.78440 2.78953 2.79773 2.80128 2.80556 2.81060 2.81833 2.83247 2.83516 2.84782 2.85851 2.86791 2.87948 2.88852 2.89003 2.89751 2.90947 2.92238 2.93441 2.93858 2.94924 2.96355 2.97415 2.98267 3.02227 3.03681 3.04275 3.07767 3.08160 3.08453 3.10079 3.12445 3.13750 3.15762 3.16958 3.18461 3.21783 3.24600 3.26691 3.30601 3.34282 3.34685 3.35743 3.36722 3.37127 3.40246 3.43735 3.45781 3.48008 3.50377 3.50571 3.51907 3.53438 3.56037 3.59092 3.61820 3.62476 3.66430 3.69151 3.70689 3.71086 3.74333 3.75176 3.76220 3.77470 3.77591 3.78356 3.78767 3.84588 3.88523 3.89276 3.90992 3.91489 3.91715 3.94903 3.95664 3.96896 3.97792 3.98717 4.00185 4.01068 4.04150 4.09329 4.10080 4.10857 4.14303 4.15214 4.16480 4.17060 4.18200 4.18818 4.20564 4.27588 4.48742 4.56246 4.69719 4.83148 4.84715 4.85377 4.87218 4.91100 4.94045 5.06179 5.11948 5.12967 5.22953 5.32753 5.46100 5.80618 5.90990 6.32056 6.33583 6.34736 6.37251 6.39760 6.40035 6.41147 6.44151 6.47253 6.72135 6.72497 6.74798 23.51044 23.58736 23.64462 23.69713 23.87412 23.91753 23.92985 23.94638 23.94883 23.96511 23.97256 24.04435 24.06596 24.07392 24.08002 24.10210 24.14299 24.17659 24.18714 35.64304 35.71859 49.97291 50.04502 66.75502 66.76937 66.79336 66.81420 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 0.178411 -0.190355 0.244098 0.467312 -0.297203 -0.133635 0.190470 0.169278 -0.451703 -0.021634 -0.069957 -0.127741 -0.122854 0.173938 0.010202 -0.383525 -0.073530 -0.379292 0.180407 0.040003 0.178152 0.171649 -0.465661 -0.172216 -0.219839 -0.216776 -0.175872 0.172441 -0.232038 0.201332 0.193885 0.276175 -0.230128 0.171600 0.177672 0.107115 0.369951 0.104595 0.185277 -0.00000 -2.79538970e+00 7.62614342e-02 -1.24704184e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1052 0.1938 -3.1697 7.7825 -160.2077 -154.2635 -149.6294 -14.0931 3.2390 12.2525 -5.5075 0.4367 5.0708 -14.0931 3.2390 12.2525 -121.8751 -28.0615 -3.4310 -67.1618 61.8751 20.1609 -18.9479 -32.9098 -19.7314 -19.8502 -7905.8662 -5346.6727 -927.8860 74.5834 71.4842 -416.3517 92.7249 51.6855 -28.5157 -1921.6789 -1363.9176 -1058.1819 29.0894 -49.6421 14.0946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1391.048636 5.069E-9 5.375E-6 -1.9133204,-0.1157872,2.0291076,-9.8305927,-2.709971,-10.306779 C01 [X(C19H12F4N2O2)] 2.8740584 0.2517387 -1.0254504 -0.000000009 0.000001831 -0.000002103 0.000000851 0.000008306 0.000003879 0.000001269 -0.000004510 0.000000915 0.000012766 -0.000002094 -0.000007457 -0.000003855 0.000005201 -0.000004035 0.000000032 -0.000002318 0.000000633 -0.000004862 0.000003911 -0.000001713 0.000000143 -0.000000716 -0.000000734 0.000007654 -0.000011080 -0.000002014 -0.000010725 0.000002844 0.000004089 -0.000016321 -0.000006066 -0.000003956 0.000001453 0.000009666 -0.000005101 0.000003659 -0.000001347 0.000003319 -0.000001419 -0.000001597 -0.000002553 0.000003656 -0.000008620 -0.000001020 0.000014128 0.000005667 -0.000008552 -0.000002033 -0.000005432 0.000003721 0.000002231 0.000004398 -0.000000831 0.000000780 0.000001004 0.000001482 -0.000001293 0.000002396 0.000000767 0.000000301 0.000001302 0.000002984 -0.000001900 -0.000001463 -0.000000789 0.000003036 0.000000178 0.000004305 -0.000004159 0.000011577 0.000016216 0.000013810 -0.000006070 0.000003457 -0.000020291 0.000006670 -0.000000804 0.000003283 -0.000004728 0.000001151 -0.000001441 -0.000000833 -0.000000173 0.000004123 -0.000002618 0.000000949 -0.000002143 0.000000111 0.000000632 -0.000005199 0.000000639 -0.000006652 -0.000000140 -0.000001850 0.000001665 0.000004932 -0.000002657 0.000002542 -0.000000589 -0.000000699 0.000002261 0.000000529 0.000002770 -0.000003217 0.000002814 -0.000007844 -0.000004233 0.000004766 -0.000002451 -0.000004257 -0.000010457 0.000005778 0.000002483 0.000000621 0.000000743 0.000002742 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:2.1499,.9287,1.5432;2.1608,1.4022,.5704;1.4285,2.5589,.315;.553,3.124,1.3956;1.4449,3.1589,-.9463;2.2126,2.5929,-1.9596;2.9443,1.429,-1.7241;3.5384,.9685,-2.5043;2.9055,.8485,-.4639;3.6833,-.287,-.236;-.7048,2.5968,1.3551;.4016,4.4659,1.2961;1.026,2.8729,2.6391;2.2387,3.055,-2.9392;1.1228,-2.7093,.1107;3.046,-1.4795,-.0125;3.8499,-2.5841,.2993;3.2101,-3.7925,.5151;3.7896,-4.6754,.7587;1.8146,-3.8687,.4235;1.2817,-4.7943,.5926;.8703,4.0578,-1.1316;-1.036,-3.7432,.1778;-.8985,-1.4866,-.2571;-6.0791,.358,-.8896;-4.808,-.1174,-.731;-3.746,.7601,-.879;-3.926,1.8019,-1.1143;-2.4568,.2691,-.7163;-1.6108,.9382,-.8282;-2.2371,-1.0828,-.4091;-3.3326,-1.9454,-.2661;-4.6275,-1.4548,-.4293;-5.4858,-2.1069,-.3215;4.9246,-2.4743,.3642;-.3826,-2.7121,.0138;-.1934,-.7621,-.3636;1.736,-1.5322,-.1101;-3.1786,-2.9865,-.0296; Gaussian 16 GINC-PIMPOLLAR MLEIFERM Optimization CONF3 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:2.1499,.9287,1.5433;2.1608,1.4022,.5704;1.4285,2.5589,.315;.553,3.124,1.3956;1.4449,3.1589,-.9463;2.2126,2.5929,-1.9596;2.9443,1.429,-1.7241;3.5384,.9685,-2.5043;2.9055,.8485,-.4639;3.6833,-.287,-.236;-.7048,2.5968,1.3551;.4016,4.4659,1.2961;1.026,2.8729,2.6391;2.2387,3.055,-2.9392;1.1228,-2.7093,.1107;3.046,-1.4795,-.0125;3.8499,-2.5841,.2993;3.2101,-3.7925,.5151;3.7896,-4.6754,.7587;1.8146,-3.8687,.4235;1.2817,-4.7943,.5926;.8703,4.0578,-1.1316;-1.036,-3.7432,.1778;-.8985,-1.4866,-.2571;-6.0791,.358,-.8896;-4.808,-.1174,-.731;-3.746,.7601,-.879;-3.926,1.8019,-1.1143;-2.4568,.2691,-.7163;-1.6108,.9382,-.8282;-2.2371,-1.0828,-.4091;-3.3326,-1.9454,-.2661;-4.6275,-1.4548,-.4293;-5.4858,-2.1069,-.3216;4.9246,-2.4743,.3642;-.3826,-2.7121,.0138;-.1934,-.7621,-.3636;1.736,-1.5322,-.1101;-3.1786,-2.9865,-.0296; Optimization CONF3 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/CONF3/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 1.082 1.3926 1.3896 1.5011 1.3969 1.3645 1.3541 1.3539 1.3916 1.0828 1.3948 1.0835 1.0834 1.388 1.395 1.3705 1.3859 1.5085 1.3454 1.4013 1.3147 1.3842 1.0823 1.0838 1.4005 1.0814 1.2317 1.4064 1.357 1.0166 1.3663 1.3855 1.3828 1.0831 1.3891 1.0843 1.4037 1.4017 1.3943 1.0787 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 16 121.5375 120.0164 118.4422 119.1677 121.0796 119.6737 111.7707 112.6717 112.804 106.1166 106.117 106.8748 119.2872 120.3236 120.3884 120.3894 119.8764 119.7333 121.3803 119.1863 119.4331 121.6077 120.0998 118.2396 118.4022 120.7362 122.7836 116.4779 117.0963 119.0825 123.8187 117.2376 120.2011 122.5612 119.9343 119.8543 120.2109 117.8162 120.3566 121.8269 129.9989 116.3741 113.627 118.7085 118.8942 122.3973 120.3334 118.3596 121.3069 119.5992 120.7497 119.6511 116.6885 123.7908 119.5202 119.8236 120.312 119.8644 119.1495 120.0326 120.8178 121.4973 112.9914 125.5102 118.4865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2.9568 -179.7128 176.3214 -0.4346 -179.9291 -2.6209 0.7814 178.0896 -89.1892 151.4193 30.295 87.6132 -31.7784 -152.9027 -0.3644 179.9554 -177.1042 3.2156 0.8404 -179.4992 -179.4796 0.1808 179.3068 -0.5075 -0.3541 179.8317 -0.3178 -177.6744 179.8643 2.5077 69.8287 -112.7735 -175.9586 4.5878 -179.1585 0.6166 0.2774 -179.9475 -1.6986 177.9593 178.8313 -1.5109 -0.639 178.8194 -179.4918 0.5465 -0.0666 179.9717 179.946 0.5314 179.9767 -0.3043 -0.0626 179.6564 0.2036 -179.568 179.9218 0.1502 -178.7872 1.4764 1.1806 -178.5558 -179.3272 0.3144 0.7042 -179.6541 0.0926 -179.9946 -179.9196 -0.0068 -179.9877 -0.0538 0.0245 179.9584 179.9648 -0.0243 -0.1233 179.8876 -179.711 0.0372 0.2999 -179.9518 179.7102 -0.2362 -0.0191 -179.9655 -0.011 -179.9444 179.9356 0.0022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00113 0.00248 0.00381 0.00634 0.00870 0.01446 0.01534 0.01626 0.01738 0.01760 0.01764 0.01778 0.01812 0.01884 0.01981 0.02003 0.02134 0.02316 0.02360 0.02363 0.02481 0.02537 0.02586 0.02629 0.02643 0.02693 0.02780 0.02932 0.02956 0.02979 0.03100 0.04136 0.04694 0.05732 0.10460 0.10492 0.10794 0.10887 0.11120 0.11248 0.11578 0.11604 0.11813 0.12026 0.12371 0.12423 0.12463 0.12662 0.16658 0.17524 0.18002 0.18279 0.18357 0.18702 0.19162 0.19206 0.19703 0.20200 0.20645 0.21281 0.21938 0.22026 0.22284 0.23104 0.23581 0.24126 0.25732 0.26055 0.28478 0.29459 0.30151 0.31300 0.32086 0.32617 0.32873 0.33272 0.34432 0.35776 0.35845 0.35875 0.36012 0.36091 0.36173 0.36209 0.36309 0.36395 0.36624 0.36963 0.38013 0.38510 0.39893 0.40609 0.41650 0.42546 0.43009 0.43747 0.44819 0.46544 0.46765 0.46845 0.47020 0.47174 0.48030 0.49258 0.49921 0.50850 0.51346 0.51911 0.54168 0.59436 0.74661 Angle between quadratic step and forces= 77.27 degrees. 1 2 0.00062613 0.00000028 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.04474 2.63161 2.62597 2.83670 2.63982 2.57850 2.55887 2.55849 2.62975 2.04614 2.63583 2.04744 2.04728 2.62290 2.63619 2.58989 2.61890 2.85066 2.54250 2.64800 2.48450 2.61584 2.04524 2.04812 2.64663 2.04347 2.32755 2.65779 2.56428 1.92112 2.58202 2.61822 2.61316 2.04677 2.62499 2.04912 2.65264 2.64876 2.63480 2.03842 2.04717 2.12123 2.09468 2.06721 2.07987 2.11324 2.08870 1.95077 1.96649 1.96880 1.85208 1.85209 1.86532 2.08195 2.10004 2.10117 2.10119 2.09224 2.08974 2.11849 2.08019 2.08450 2.12246 2.09614 2.06367 2.06651 2.10725 2.14298 2.03292 2.04372 2.07838 2.16104 2.04618 2.09791 2.13910 2.09325 2.09185 2.09808 2.05628 2.10062 2.12628 2.26891 2.03111 1.98317 2.07185 2.07509 2.13624 2.10021 2.06576 2.11721 2.08740 2.10748 2.08831 2.03660 2.16056 2.08602 2.09132 2.09984 2.09203 2.07955 2.09496 2.10867 2.12053 1.97207 2.19057 2.06798 -0.05161 -3.13658 3.07739 -0.00759 -3.14036 -0.04574 0.01364 3.10825 -1.55664 2.64276 0.52875 1.52914 -0.55464 -2.66866 -0.00636 3.14081 -3.09105 0.05612 0.01467 -3.13285 -3.13251 0.00315 3.12949 -0.00886 -0.00618 3.13865 -0.00555 -3.10100 3.13922 0.04377 1.21874 -1.96827 -3.07106 0.08007 -3.12691 0.01076 0.00484 -3.14068 -0.02965 3.10598 3.12119 -0.02637 -0.01115 3.12099 -3.13272 0.00954 -0.00116 3.14110 3.14065 0.00928 3.14119 -0.00531 -0.00109 3.13560 0.00355 -3.13405 3.14023 0.00262 -3.12043 0.02577 0.02060 -3.11639 -3.12985 0.00549 0.01229 -3.13556 0.00162 -3.14150 -3.14019 -0.00012 -3.14138 -0.00094 0.00043 3.14087 3.14098 -0.00042 -0.00215 3.13963 -3.13655 0.00065 0.00524 -3.14075 3.13653 -0.00412 -0.00033 -3.14099 -0.00019 -3.14062 3.14047 0.00004 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00011 0.00001 -0.00012 -0.00001 -0.00005 0.00005 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00004 -0.00006 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00007 -0.00005 -0.00003 0.00007 0.00006 0.00015 -0.00135 -0.00128 -0.00130 -0.00137 -0.00130 -0.00131 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00003 -0.00012 -0.00002 -0.00011 0.00086 0.00095 -0.00065 -0.00076 -0.00007 -0.00007 -0.00008 -0.00007 0.00003 0.00000 0.00004 0.00001 0.00006 0.00006 -0.00016 -0.00019 -0.00005 -0.00008 0.00011 -0.00000 0.00003 0.00003 0.00006 0.00007 0.00003 0.00002 0.00003 0.00003 0.00094 0.00100 -0.00002 0.00005 -0.00063 -0.00066 0.00030 0.00027 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00005 0.00000 -0.00006 -0.00002 -0.00000 0.00005 0.00007 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00011 0.00001 -0.00012 -0.00001 -0.00005 0.00005 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00004 -0.00006 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00007 -0.00005 -0.00003 0.00007 0.00006 0.00015 -0.00135 -0.00128 -0.00130 -0.00137 -0.00130 -0.00131 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00003 -0.00012 -0.00002 -0.00011 0.00086 0.00095 -0.00065 -0.00076 -0.00007 -0.00007 -0.00008 -0.00007 0.00003 0.00000 0.00004 0.00001 0.00006 0.00006 -0.00016 -0.00019 -0.00005 -0.00008 0.00011 -0.00000 0.00003 0.00003 0.00006 0.00007 0.00003 0.00002 0.00003 0.00003 0.00094 0.00100 -0.00002 0.00005 -0.00063 -0.00066 0.00030 0.00027 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00005 0.00000 -0.00006 -0.00002 -0.00000 0.00005 0.00007 -0.00002 -0.00001 -0.00004 -0.00002 2.04474 2.63160 2.62599 2.83668 2.63984 2.57855 2.55892 2.55846 2.62974 2.04614 2.63583 2.04744 2.04728 2.62289 2.63618 2.58986 2.61888 2.85066 2.54251 2.64800 2.48451 2.61583 2.04524 2.04812 2.64664 2.04347 2.32754 2.65779 2.56430 1.92113 2.58197 2.61822 2.61317 2.04677 2.62499 2.04912 2.65264 2.64876 2.63479 2.03842 2.04717 2.12125 2.09468 2.06719 2.07998 2.11325 2.08858 1.95076 1.96645 1.96885 1.85206 1.85211 1.86533 2.08195 2.10002 2.10120 2.10118 2.09225 2.08974 2.11849 2.08021 2.08449 2.12245 2.09610 2.06371 2.06645 2.10727 2.14299 2.03289 2.04374 2.07837 2.16103 2.04619 2.09788 2.13912 2.09325 2.09186 2.09807 2.05627 2.10062 2.12629 2.26892 2.03115 1.98312 2.07186 2.07511 2.13621 2.10020 2.06578 2.11720 2.08739 2.10747 2.08832 2.03660 2.16055 2.08603 2.09132 2.09984 2.09203 2.07956 2.09495 2.10867 2.12054 1.97205 2.19058 2.06797 -0.05159 -3.13654 3.07732 -0.00764 -3.14038 -0.04568 0.01370 3.10840 -1.55800 2.64148 0.52745 1.52777 -0.55594 -2.66997 -0.00635 3.14080 -3.09102 0.05613 0.01468 -3.13286 -3.13247 0.00317 3.12948 -0.00886 -0.00618 3.13867 -0.00558 -3.10113 3.13920 0.04366 1.21960 -1.96732 -3.07171 0.07932 -3.12698 0.01069 0.00476 -3.14075 -0.02961 3.10598 3.12123 -0.02636 -0.01109 3.12105 -3.13288 0.00935 -0.00121 3.14102 3.14076 0.00927 3.14121 -0.00528 -0.00103 3.13566 0.00358 -3.13403 3.14026 0.00265 -3.11949 0.02677 0.02059 -3.11634 -3.13048 0.00482 0.01259 -3.13529 0.00161 -3.14150 -3.14018 -0.00010 -3.14137 -0.00095 0.00042 3.14084 3.14101 -0.00041 -0.00212 3.13965 -3.13653 0.00060 0.00524 -3.14081 3.13652 -0.00412 -0.00028 -3.14092 -0.00021 -3.14063 3.14043 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.002612 0.000626 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.790327e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 96 96 2402.1369984202 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 -0.0383805136 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.082032 0.000000 2.164812 1.392590 0.000000 2.718657 2.496055 1.501118 0.000000 3.416031 2.428834 1.396934 2.506197 0.000000 3.878612 2.796674 2.406227 3.780650 1.391604 0.000000 3.399536 2.424705 2.780669 4.280555 2.417835 1.394820 0.000000 4.279264 3.396984 3.863836 5.363488 3.407050 2.166320 1.083374 0.000000 2.146192 1.389606 2.390320 3.764253 2.775690 2.400035 1.387977 2.139635 0.000000 2.644766 2.412764 3.672350 4.908640 4.170040 3.664305 2.388484 2.596587 1.395014 0.000000 3.311728 3.202312 2.373716 1.364483 3.199073 4.415781 4.915432 5.962512 4.404565 5.486647 0.000000 3.953427 3.606624 2.377794 1.354095 2.797341 4.169848 4.980937 6.042690 4.738461 5.975482 2.172826 0.000000 2.498809 2.780321 2.379449 1.353893 3.621096 4.757543 4.980142 6.032647 4.154447 5.031101 2.172670 2.175074 0.000000 4.962041 3.880121 3.390091 4.651501 2.147686 1.083459 2.149055 2.496363 3.382391 4.534633 5.226460 4.827382 5.711485 0.000000 4.042468 4.265303 5.280947 6.000178 5.971366 5.795436 4.879480 5.118570 4.020662 3.541705 5.748332 7.308097 6.128837 6.616227 0.000000 3.003766 3.070438 4.362570 5.421209 4.995123 4.590276 3.376301 3.527711 2.375533 1.370509 5.705749 6.637262 5.482216 5.457092 2.286060 0.000000 4.095965 4.337868 5.684482 6.682294 6.349689 5.880895 4.584671 4.536370 3.641028 2.364592 6.978685 7.911184 6.574788 6.699551 2.736421 1.401260 0.000000 4.946791 5.299916 6.599545 7.461431 7.319478 6.920459 5.687583 5.647319 4.752905 3.616222 7.540275 8.757797 7.328680 7.730765 2.386117 2.378062 1.384245 0.000000 5.891494 6.294882 7.622727 8.468239 8.353559 7.918603 6.643954 6.524125 5.726220 4.501016 8.569754 9.763739 8.255321 8.708575 3.375980 3.370638 2.141983 1.083820 0.000000 4.937673 5.284259 6.440028 7.171710 7.169432 6.898532 5.826958 5.911199 4.922304 4.093351 7.001275 8.498409 7.139991 7.708790 1.385862 2.722944 2.409933 1.400538 2.159576 0.000000 5.865972 6.258561 7.359841 7.992147 8.102399 7.870887 6.845440 6.920519 5.966041 5.173979 7.691288 9.328469 7.939732 8.660314 2.145852 3.803480 3.400932 2.174437 2.516221 1.081357 0.000000 4.310867 3.407989 2.156651 2.712763 1.082768 2.152532 3.400470 4.306585 3.858445 5.252785 3.286225 2.505983 3.955496 2.479045 6.884787 6.053769 7.418924 8.355456 9.400224 8.132586 9.027803 0.000000 5.817279 6.070307 6.768196 7.153031 7.420093 7.434238 6.797857 7.093597 6.085276 5.864154 6.456872 8.408699 7.354090 8.164231 2.394595 4.671537 5.022966 4.259771 4.949076 2.863967 2.578522 8.136545 0.000000 4.285758 4.288294 4.701965 5.108421 5.248617 5.405582 5.041807 5.546537 4.468336 4.736280 4.394458 6.287711 5.576486 6.136969 2.390814 3.952108 4.905230 4.774305 5.760090 3.674025 4.051650 5.885062 2.302170 0.000000 8.600048 8.433154 7.915787 7.540426 8.028645 8.654065 9.124968 9.771237 9.008056 9.805463 6.239701 7.978203 8.322185 8.981147 7.891556 9.349526 10.423734 10.270780 11.200157 9.049851 9.106273 7.876627 6.587214 5.535452 0.000000 7.394468 7.250265 6.866599 6.615804 7.062476 7.625197 7.967092 8.601499 7.778283 8.507334 5.343620 7.228751 7.371173 8.037132 6.526937 8.003544 9.061163 8.907789 9.844459 7.698307 7.791637 7.059371 5.310362 4.169330 1.366348 0.000000 6.376313 6.115833 5.606874 5.407702 5.718761 6.327094 6.776537 7.466450 6.665034 7.530200 4.196842 5.972140 6.293864 6.732584 6.059859 7.204058 8.382712 8.429549 9.434648 7.351388 7.635109 5.678778 5.361010 3.680068 2.367533 1.385501 0.000000 6.688903 6.328261 5.593454 5.301784 5.542181 6.246800 6.907329 7.638299 6.928283 7.939478 4.135916 5.624482 6.305314 6.550079 6.880558 7.783993 9.038780 9.212823 10.246667 8.214317 8.575742 5.300307 6.385089 4.551365 2.602214 2.146734 1.083103 0.000000 5.173241 4.925627 4.626271 4.655037 4.860763 5.361821 5.615373 6.295123 5.399414 6.183884 3.574694 5.461973 5.492572 5.894907 4.729571 5.816725 6.996207 7.080058 8.101978 6.055238 6.428690 5.059223 4.349337 2.392056 3.627536 2.382759 1.389087 2.160149 0.000000 4.446006 4.049269 3.629234 3.795430 3.779298 4.317040 4.668219 5.415222 4.531872 5.466160 2.887734 4.583397 4.766364 4.874012 4.653847 5.310059 6.595225 6.886580 7.949533 6.033754 6.576196 3.997486 4.822585 2.590986 4.506229 3.368285 2.143208 2.487545 1.084348 0.000000 5.206132 5.145534 5.217591 5.360876 5.642548 5.976219 5.906365 6.477245 5.493590 5.976155 4.358913 6.376429 5.965508 6.599695 3.768949 5.312843 6.309316 6.153768 7.112818 4.987084 5.211587 6.050101 2.977350 1.406442 4.131287 2.764941 2.427736 3.416311 1.403719 2.156913 0.000000 6.449207 6.487223 6.579886 6.599870 7.024376 7.363026 7.274049 7.791789 6.838078 7.209319 5.492308 7.582203 7.117165 7.949180 4.536160 6.400669 7.232995 6.843199 7.696082 5.537946 5.490506 7.379155 2.950160 2.477001 3.638321 2.394676 2.804707 3.887668 2.423640 3.405239 1.401665 0.000000 7.450137 7.432521 7.303317 7.150715 7.643764 8.093972 8.205110 8.766973 7.877303 8.394620 5.914938 7.957558 7.752776 8.589642 5.910298 7.684849 8.583241 8.233139 9.090192 6.932176 6.864058 7.817075 4.301631 3.733083 2.367494 1.382827 2.425874 3.401067 2.786762 3.871108 2.419202 1.394274 0.000000 8.425892 8.460466 8.365534 8.171766 8.726594 9.167155 9.248530 9.780534 8.897647 9.348313 6.913275 8.971032 8.715905 9.652196 6.650084 8.560414 9.368451 8.897167 9.684908 7.546855 7.338717 8.891504 4.767305 4.629466 2.598109 2.141330 3.399596 4.282548 3.869894 4.954234 3.407368 2.159906 1.083314 0.000000 4.546371 4.765342 6.128447 7.177401 6.749804 6.199337 4.849580 4.690749 3.975372 2.585686 7.641265 8.336223 6.997642 6.978572 3.817477 2.158862 1.082296 2.167977 2.507717 3.408803 4.324967 7.832208 6.097061 5.938900 11.431369 10.073634 9.337403 9.940089 7.948568 7.468529 7.336561 8.298167 9.639092 10.439449 0.000000 4.691214 4.868847 5.581538 6.069930 6.223378 6.226734 5.588955 5.938169 4.870020 4.740728 5.485184 7.333653 6.329940 6.989333 1.508503 3.643476 4.243976 3.784926 4.670809 2.516570 2.727689 6.979447 1.231685 1.356959 6.533926 5.183786 4.915909 5.848483 3.704507 3.942332 2.504568 3.060911 4.449349 5.149930 5.324049 0.000000 3.462006 3.331448 3.757638 4.330498 4.289309 4.426313 4.061606 4.637245 3.493852 3.907719 3.807597 5.517288 4.869905 5.207626 2.397661 3.336389 4.484072 4.641001 5.695385 3.781830 4.398690 4.995258 3.144812 1.016615 6.014429 4.673892 3.899252 4.590237 2.512193 2.261862 2.069279 3.356302 4.488376 5.460764 5.445652 1.995145 0.000000 2.993467 3.042084 4.124571 5.034512 4.773993 4.545812 3.582393 3.903164 2.675941 2.314841 5.015293 6.303587 5.240907 5.412880 1.345431 1.314739 2.396410 2.770006 3.853823 2.397920 3.367679 5.748121 3.557404 2.638966 8.078104 6.723859 5.991492 6.646982 4.603443 4.221298 4.009592 5.087809 6.371918 7.247664 3.358592 2.428077 2.092745 0.000000 6.796698 6.937556 7.217711 7.300279 7.744898 7.994988 7.736737 8.178297 7.204983 7.376659 6.261810 8.373377 7.689809 8.620481 4.312621 6.404437 7.047646 6.462306 7.213154 5.090735 4.852764 8.199374 2.281688 2.738629 4.509789 3.373261 3.883384 4.966313 3.404679 4.301018 2.157411 1.078686 2.146014 2.486402 8.128928 2.809799 3.737781 5.125836 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:-2.2638,-.8387,1.3104;-2.2382,-1.2444,.3076;-1.5889,-2.443,.023;-.8523,-3.1545,1.1205;-1.5568,-2.9549,-1.2763;-2.1916,-2.2566,-2.299;-2.8381,-1.0495,-2.0336;-3.3277,-.4871,-2.8195;-2.8495,-.559,-.7353;-3.5436,.6245,-.4829;.445,-2.7414,1.2099;-.8079,-4.4952,.9354;-1.3987,-2.9442,2.3413;-2.1796,-2.6491,-3.3089;-.8221,2.7781,.2235;-2.827,1.7375,-.1278;-3.5563,2.8871,.2039;-2.8352,4.0161,.5525;-3.3551,4.9297,.8167;-1.4355,3.9721,.5683;-.8409,4.8328,.8422;-1.0478,-3.8878,-1.484;1.4047,3.6066,.5218;1.1108,1.4052,-.0841;6.1499,-.8532,-.4705;4.9151,-.2767,-.3707;3.7975,-1.0433,-.6586;3.9063,-2.0793,-.955;2.5458,-.4499,-.5549;1.6575,-1.0311,-.7761;2.4182,.8932,-.1674;3.5682,1.6423,.1169;4.8256,1.0488,.0131;5.725,1.6124,.2299;-4.6383,2.8706,.1824;.681,2.6516,.2366;.3573,.7557,-.2937;-1.5136,1.6782,-.126;3.485,2.6752,.4164; 0.1940771 0.1512650 0.0967997 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= 1.01D-06 NBF= 666 NBsUse= 664 1.00D-06 EigRej= 8.70D-07 NBFU= 664 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 -1391.04863604827 -1391.04863604827 0.000000000005 -1391.04863605 2 1.385893864639e+03 -8.065362673802e+03 2.886318968961e+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= 750000000 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= 5.45D-14 1.00D-09 XBig12= 3.49D+02 8.32D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.45D-14 1.00D-09 XBig12= 6.72D+01 1.65D+00. 117 vectors produced by pass 2 Test12= 5.45D-14 1.00D-09 XBig12= 4.67D-01 9.54D-02. 117 vectors produced by pass 3 Test12= 5.45D-14 1.00D-09 XBig12= 2.26D-03 5.78D-03. 117 vectors produced by pass 4 Test12= 5.45D-14 1.00D-09 XBig12= 6.26D-06 1.50D-04. 117 vectors produced by pass 5 Test12= 5.45D-14 1.00D-09 XBig12= 1.27D-08 5.58D-06. 52 vectors produced by pass 6 Test12= 5.45D-14 1.00D-09 XBig12= 2.21D-11 3.00D-07. 3 vectors produced by pass 7 Test12= 5.45D-14 1.00D-09 XBig12= 3.54D-14 1.86D-08. 1 vectors produced by pass 8 Test12= 5.45D-14 1.00D-09 XBig12= 3.90D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 758 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.108 -55.743 389.323 9.022 49.831 240.400 429.410 -53.054 438.414 12.041 57.212 285.014 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45644.700S Wed Feb 8 11:10:55 2023 -24.72365 -24.72348 -24.71903 -24.69366 -19.18474 -19.10919 -14.36113 -14.33246 -10.44004 -10.29387 -10.28880 -10.26096 -10.25494 -10.23546 -10.23250 -10.21621 -10.20417 -10.20063 -10.19700 -10.19658 -10.19447 -10.19393 -10.19158 -10.18904 -10.18780 -10.18650 -10.18476 -1.32690 -1.24137 -1.23591 -1.22908 -1.10983 -1.05912 -0.97426 -0.95366 -0.88925 -0.86878 -0.82454 -0.80963 -0.79264 -0.77058 -0.76777 -0.75457 -0.72023 -0.68626 -0.66924 -0.64960 -0.64644 -0.63386 -0.62327 -0.60590 -0.60075 -0.58957 -0.58683 -0.56435 -0.55216 -0.53606 -0.53428 -0.51619 -0.50427 -0.50118 -0.49296 -0.48492 -0.48310 -0.48163 -0.47457 -0.46396 -0.45649 -0.45390 -0.44918 -0.44672 -0.44198 -0.43906 -0.43651 -0.43176 -0.42582 -0.42312 -0.41763 -0.41268 -0.40768 -0.39678 -0.39042 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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 0.178411 -0.190355 0.244098 0.467312 -0.297203 -0.133635 0.190470 0.169278 -0.451703 -0.021634 -0.069957 -0.127741 -0.122854 0.173938 0.010202 -0.383525 -0.073530 -0.379292 0.180407 0.040003 0.178152 0.171649 -0.465661 -0.172216 -0.219839 -0.216776 -0.175872 0.172441 -0.232038 0.201332 0.193885 0.276175 -0.230128 0.171600 0.177672 0.107115 0.369951 0.104595 0.185277 -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 -0.011944 0.244098 0.467312 -0.125555 0.040303 0.359748 -0.451703 -0.021634 -0.069957 -0.127741 -0.122854 0.010202 -0.383525 0.104142 -0.198885 0.218154 -0.465661 0.197735 -0.219839 -0.216776 -0.003431 -0.030706 0.193885 0.461452 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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 CONF3 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 2402.1369984202 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 -0.0383805136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082032 0.000000 2.164812 1.392590 0.000000 2.718657 2.496055 1.501118 0.000000 3.416031 2.428834 1.396934 2.506197 0.000000 3.878612 2.796674 2.406227 3.780650 1.391604 0.000000 3.399536 2.424705 2.780669 4.280555 2.417835 1.394820 0.000000 4.279264 3.396984 3.863836 5.363488 3.407050 2.166320 1.083374 0.000000 2.146192 1.389606 2.390320 3.764253 2.775690 2.400035 1.387977 2.139635 0.000000 2.644766 2.412764 3.672350 4.908640 4.170040 3.664305 2.388484 2.596587 1.395014 0.000000 3.311728 3.202312 2.373716 1.364483 3.199073 4.415781 4.915432 5.962512 4.404565 5.486647 0.000000 3.953427 3.606624 2.377794 1.354095 2.797341 4.169848 4.980937 6.042690 4.738461 5.975482 2.172826 0.000000 2.498809 2.780321 2.379449 1.353893 3.621096 4.757543 4.980142 6.032647 4.154447 5.031101 2.172670 2.175074 0.000000 4.962041 3.880121 3.390091 4.651501 2.147686 1.083459 2.149055 2.496363 3.382391 4.534633 5.226460 4.827382 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3.883384 4.966313 3.404679 4.301018 2.157411 1.078686 2.146014 2.486402 8.128928 2.809799 3.737781 5.125836 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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0.1940771 0.1512650 0.0967997 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= 1.01D-06 NBF= 666 NBsUse= 664 1.00D-06 EigRej= 8.70D-07 NBFU= 664 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 -1391.04863604827 -1391.04863605 1 1.385893864266e+03 -8.065362672637e+03 2.886318968169e+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. 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1.15211 1.16022 1.17583 1.18786 1.19808 1.21036 1.22148 1.23419 1.24401 1.27604 1.28447 1.30585 1.31391 1.32403 1.32842 1.34431 1.35557 1.37466 1.38664 1.39827 1.40702 1.41752 1.42639 1.42963 1.43523 1.44331 1.45339 1.46420 1.46766 1.47694 1.49242 1.50150 1.50697 1.51172 1.51696 1.52047 1.52611 1.53002 1.53539 1.54167 1.54813 1.55360 1.55586 1.55714 1.55852 1.56695 1.56989 1.57236 1.57863 1.58225 1.59092 1.59817 1.61287 1.61921 1.64164 1.65887 1.66238 1.66804 1.67074 1.67468 1.68373 1.69270 1.70505 1.71267 1.71912 1.72190 1.73827 1.74720 1.75037 1.75808 1.76689 1.77490 1.77915 1.80396 1.81563 1.82857 1.83839 1.84909 1.88256 1.88837 1.89083 1.90332 1.90559 1.91309 1.91833 1.92646 1.92732 1.93089 1.93429 1.94554 1.95337 1.96597 1.97429 1.98221 1.98707 1.98986 1.99355 2.00677 2.00899 2.01906 2.02530 2.02724 2.03639 2.04991 2.06392 2.06896 2.07724 2.08085 2.08876 2.09304 2.10228 2.10979 2.14242 2.15222 2.16738 2.17481 2.18243 2.19219 2.23050 2.24085 2.25026 2.26112 2.27991 2.32296 2.32905 2.34543 2.35417 2.38034 2.40254 2.41929 2.42280 2.43259 2.43791 2.44505 2.45995 2.47993 2.51130 2.51864 2.55888 2.57264 2.62159 2.63212 2.63326 2.64649 2.65475 2.66908 2.69667 2.70875 2.71127 2.72004 2.72405 2.72499 2.73010 2.73263 2.74103 2.74766 2.75841 2.76041 2.76354 2.77278 2.78169 2.78440 2.78953 2.79773 2.80128 2.80556 2.81060 2.81833 2.83247 2.83516 2.84782 2.85851 2.86791 2.87948 2.88852 2.89003 2.89751 2.90947 2.92238 2.93441 2.93858 2.94924 2.96355 2.97415 2.98267 3.02227 3.03681 3.04275 3.07767 3.08160 3.08453 3.10079 3.12445 3.13750 3.15762 3.16958 3.18461 3.21783 3.24600 3.26691 3.30601 3.34282 3.34685 3.35743 3.36722 3.37127 3.40246 3.43735 3.45781 3.48008 3.50377 3.50571 3.51907 3.53438 3.56037 3.59092 3.61820 3.62476 3.66430 3.69151 3.70689 3.71086 3.74333 3.75176 3.76220 3.77470 3.77591 3.78356 3.78767 3.84588 3.88523 3.89276 3.90992 3.91489 3.91715 3.94903 3.95664 3.96896 3.97792 3.98717 4.00185 4.01068 4.04150 4.09329 4.10080 4.10857 4.14303 4.15214 4.16480 4.17060 4.18200 4.18818 4.20564 4.27588 4.48742 4.56246 4.69719 4.83148 4.84715 4.85377 4.87218 4.91100 4.94045 5.06179 5.11948 5.12967 5.22953 5.32753 5.46100 5.80618 5.90990 6.32056 6.33583 6.34736 6.37251 6.39760 6.40035 6.41147 6.44151 6.47253 6.72135 6.72497 6.74798 23.51044 23.58736 23.64462 23.69713 23.87412 23.91753 23.92985 23.94638 23.94883 23.96511 23.97256 24.04435 24.06596 24.07392 24.08002 24.10210 24.14299 24.17659 24.18714 35.64304 35.71859 49.97291 50.04502 66.75502 66.76937 66.79336 66.81420 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 0.178411 -0.190355 0.244098 0.467312 -0.297203 -0.133635 0.190470 0.169278 -0.451703 -0.021634 -0.069957 -0.127741 -0.122854 0.173938 0.010202 -0.383525 -0.073530 -0.379292 0.180407 0.040003 0.178152 0.171649 -0.465661 -0.172216 -0.219839 -0.216776 -0.175872 0.172441 -0.232038 0.201332 0.193885 0.276175 -0.230128 0.171600 0.177672 0.107115 0.369951 0.104595 0.185277 -0.00000 -7.1052 0.1938 -3.1697 7.7825 -160.2077 -154.2634 -149.6294 -14.0931 3.2390 12.2525 -5.5075 0.4367 5.0708 -14.0931 3.2390 12.2525 -121.8751 -28.0614 -3.4310 -67.1618 61.8751 20.1609 -18.9479 -32.9098 -19.7314 -19.8502 -7905.8661 -5346.6726 -927.8860 74.5834 71.4842 -416.3516 92.7249 51.6856 -28.5157 -1921.6789 -1363.9176 -1058.1819 29.0894 -49.6421 14.0946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1391.048636 RMSD=2.571e-09 Dipole=2.8740581,0.2517381,-1.0254502 Quadrupole=-1.9133224,-0.1157836,2.0291059,-9.8305912,-2.709971,-10.30678 PG=C01 [X(C19H12F4N2O2)] 0 2.1498947736 0.928658183 1.5432497452 0 2.160802714 1.4021835857 0.5703941736 0 1.4285331248 2.5588509695 0.3150314664 0 0.5530485815 3.1239632894 1.3955546533 0 1.4448763949 3.1589465954 -0.9463345007 0 2.2126229108 2.5928990676 -1.9596055432 0 2.9442742672 1.4289660166 -1.7240881906 0 3.538416413 0.9685409199 -2.5042827499 0 2.9055008519 0.8484670685 -0.4639298997 0 3.6832641595 -0.2869659021 -0.2360269322 0 -0.7048351807 2.5967930358 1.3551414677 0 0.4015962974 4.465883126 1.2961192178 0 1.0260040711 2.8729087406 2.6390618702 0 2.2386860923 3.0550100013 -2.9392268888 0 1.1228306199 -2.7092807156 0.1107377236 0 3.0460088987 -1.4795326936 -0.0124524106 0 3.8498750778 -2.5841245402 0.2993239726 0 3.2100835421 -3.7925310055 0.515088271 0 3.7896195311 -4.6754009857 0.7586958145 0 1.8146177744 -3.8686783406 0.4235326097 0 1.2817035828 -4.7942889358 0.5925901494 0 0.8702782159 4.0577828189 -1.1315841701 0 -1.0360224828 -3.7431803686 0.177751437 0 -0.8985133255 -1.4866392057 -0.2571032985 0 -6.0791156208 0.3579723599 -0.8895544977 0 -4.8079643222 -0.1173594852 -0.7309978441 0 -3.7460102328 0.7601165645 -0.8789929413 0 -3.9259723025 1.8019159927 -1.1143212147 0 -2.4568058999 0.26913796 -0.7163450068 0 -1.6108137373 0.9381579866 -0.8282363341 0 -2.2371309493 -1.0828189502 -0.4091271892 0 -3.3326416052 -1.9454117093 -0.2661114126 0 -4.627485549 -1.4547540103 -0.4293121733 0 -5.4857895806 -2.1068820073 -0.3215495745 0 4.9246290716 -2.4743144494 0.3642170375 0 -0.3825524893 -2.7120885541 0.0138160846 0 -0.1933627152 -0.7621145327 -0.3635584486 0 1.7359612105 -1.5322158603 -0.1101105735 0 -3.1785815061 -2.9865139528 -0.0296053744 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:2.1499,.9287,1.5433;2.1608,1.4022,.5704;1.4285,2.5589,.315;.553,3.124,1.3956;1.4449,3.1589,-.9463;2.2126,2.5929,-1.9596;2.9443,1.429,-1.7241;3.5384,.9685,-2.5043;2.9055,.8485,-.4639;3.6833,-.287,-.236;-.7048,2.5968,1.3551;.4016,4.4659,1.2961;1.026,2.8729,2.6391;2.2387,3.055,-2.9392;1.1228,-2.7093,.1107;3.046,-1.4795,-.0125;3.8499,-2.5841,.2993;3.2101,-3.7925,.5151;3.7896,-4.6754,.7587;1.8146,-3.8687,.4235;1.2817,-4.7943,.5926;.8703,4.0578,-1.1316;-1.036,-3.7432,.1778;-.8985,-1.4866,-.2571;-6.0791,.358,-.8896;-4.808,-.1174,-.731;-3.746,.7601,-.879;-3.926,1.8019,-1.1143;-2.4568,.2691,-.7163;-1.6108,.9382,-.8282;-2.2371,-1.0828,-.4091;-3.3326,-1.9454,-.2661;-4.6275,-1.4548,-.4293;-5.4858,-2.1069,-.3216;4.9246,-2.4743,.3642;-.3826,-2.7121,.0138;-.1934,-.7621,-.3636;1.736,-1.5322,-.1101;-3.1786,-2.9865,-.0296; 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 CONF3 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 2402.1369984202 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 -0.0383805136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082032 0.000000 2.164812 1.392590 0.000000 2.718657 2.496055 1.501118 0.000000 3.416031 2.428834 1.396934 2.506197 0.000000 3.878612 2.796674 2.406227 3.780650 1.391604 0.000000 3.399536 2.424705 2.780669 4.280555 2.417835 1.394820 0.000000 4.279264 3.396984 3.863836 5.363488 3.407050 2.166320 1.083374 0.000000 2.146192 1.389606 2.390320 3.764253 2.775690 2.400035 1.387977 2.139635 0.000000 2.644766 2.412764 3.672350 4.908640 4.170040 3.664305 2.388484 2.596587 1.395014 0.000000 3.311728 3.202312 2.373716 1.364483 3.199073 4.415781 4.915432 5.962512 4.404565 5.486647 0.000000 3.953427 3.606624 2.377794 1.354095 2.797341 4.169848 4.980937 6.042690 4.738461 5.975482 2.172826 0.000000 2.498809 2.780321 2.379449 1.353893 3.621096 4.757543 4.980142 6.032647 4.154447 5.031101 2.172670 2.175074 0.000000 4.962041 3.880121 3.390091 4.651501 2.147686 1.083459 2.149055 2.496363 3.382391 4.534633 5.226460 4.827382 5.711485 0.000000 4.042468 4.265303 5.280947 6.000178 5.971366 5.795436 4.879480 5.118570 4.020662 3.541705 5.748332 7.308097 6.128837 6.616227 0.000000 3.003766 3.070438 4.362570 5.421209 4.995123 4.590276 3.376301 3.527711 2.375533 1.370509 5.705749 6.637262 5.482216 5.457092 2.286060 0.000000 4.095965 4.337868 5.684482 6.682294 6.349689 5.880895 4.584671 4.536370 3.641028 2.364592 6.978685 7.911184 6.574788 6.699551 2.736421 1.401260 0.000000 4.946791 5.299916 6.599545 7.461431 7.319478 6.920459 5.687583 5.647319 4.752905 3.616222 7.540275 8.757797 7.328680 7.730765 2.386117 2.378062 1.384245 0.000000 5.891494 6.294882 7.622727 8.468239 8.353559 7.918603 6.643954 6.524125 5.726220 4.501016 8.569754 9.763739 8.255321 8.708575 3.375980 3.370638 2.141983 1.083820 0.000000 4.937673 5.284259 6.440028 7.171710 7.169432 6.898532 5.826958 5.911199 4.922304 4.093351 7.001275 8.498409 7.139991 7.708790 1.385862 2.722944 2.409933 1.400538 2.159576 0.000000 5.865972 6.258561 7.359841 7.992147 8.102399 7.870887 6.845440 6.920519 5.966041 5.173979 7.691288 9.328469 7.939732 8.660314 2.145852 3.803480 3.400932 2.174437 2.516221 1.081357 0.000000 4.310867 3.407989 2.156651 2.712763 1.082768 2.152532 3.400470 4.306585 3.858445 5.252785 3.286225 2.505983 3.955496 2.479045 6.884787 6.053769 7.418924 8.355456 9.400224 8.132586 9.027803 0.000000 5.817279 6.070307 6.768196 7.153031 7.420093 7.434238 6.797857 7.093597 6.085276 5.864154 6.456872 8.408699 7.354090 8.164231 2.394595 4.671537 5.022966 4.259771 4.949076 2.863967 2.578522 8.136545 0.000000 4.285758 4.288294 4.701965 5.108421 5.248617 5.405582 5.041807 5.546537 4.468336 4.736280 4.394458 6.287711 5.576486 6.136969 2.390814 3.952108 4.905230 4.774305 5.760090 3.674025 4.051650 5.885062 2.302170 0.000000 8.600048 8.433154 7.915787 7.540426 8.028645 8.654065 9.124968 9.771237 9.008056 9.805463 6.239701 7.978203 8.322185 8.981147 7.891556 9.349526 10.423734 10.270780 11.200157 9.049851 9.106273 7.876627 6.587214 5.535452 0.000000 7.394468 7.250265 6.866599 6.615804 7.062476 7.625197 7.967092 8.601499 7.778283 8.507334 5.343620 7.228751 7.371173 8.037132 6.526937 8.003544 9.061163 8.907789 9.844459 7.698307 7.791637 7.059371 5.310362 4.169330 1.366348 0.000000 6.376313 6.115833 5.606874 5.407702 5.718761 6.327094 6.776537 7.466450 6.665034 7.530200 4.196842 5.972140 6.293864 6.732584 6.059859 7.204058 8.382712 8.429549 9.434648 7.351388 7.635109 5.678778 5.361010 3.680068 2.367533 1.385501 0.000000 6.688903 6.328261 5.593454 5.301784 5.542181 6.246800 6.907329 7.638299 6.928283 7.939478 4.135916 5.624482 6.305314 6.550079 6.880558 7.783993 9.038780 9.212823 10.246667 8.214317 8.575742 5.300307 6.385089 4.551365 2.602214 2.146734 1.083103 0.000000 5.173241 4.925627 4.626271 4.655037 4.860763 5.361821 5.615373 6.295123 5.399414 6.183884 3.574694 5.461973 5.492572 5.894907 4.729571 5.816725 6.996207 7.080058 8.101978 6.055238 6.428690 5.059223 4.349337 2.392056 3.627536 2.382759 1.389087 2.160149 0.000000 4.446006 4.049269 3.629234 3.795430 3.779298 4.317040 4.668219 5.415222 4.531872 5.466160 2.887734 4.583397 4.766364 4.874012 4.653847 5.310059 6.595225 6.886580 7.949533 6.033754 6.576196 3.997486 4.822585 2.590986 4.506229 3.368285 2.143208 2.487545 1.084348 0.000000 5.206132 5.145534 5.217591 5.360876 5.642548 5.976219 5.906365 6.477245 5.493590 5.976155 4.358913 6.376429 5.965508 6.599695 3.768949 5.312843 6.309316 6.153768 7.112818 4.987084 5.211587 6.050101 2.977350 1.406442 4.131287 2.764941 2.427736 3.416311 1.403719 2.156913 0.000000 6.449207 6.487223 6.579886 6.599870 7.024376 7.363026 7.274049 7.791789 6.838078 7.209319 5.492308 7.582203 7.117165 7.949180 4.536160 6.400669 7.232995 6.843199 7.696082 5.537946 5.490506 7.379155 2.950160 2.477001 3.638321 2.394676 2.804707 3.887668 2.423640 3.405239 1.401665 0.000000 7.450137 7.432521 7.303317 7.150715 7.643764 8.093972 8.205110 8.766973 7.877303 8.394620 5.914938 7.957558 7.752776 8.589642 5.910298 7.684849 8.583241 8.233139 9.090192 6.932176 6.864058 7.817075 4.301631 3.733083 2.367494 1.382827 2.425874 3.401067 2.786762 3.871108 2.419202 1.394274 0.000000 8.425892 8.460466 8.365534 8.171766 8.726594 9.167155 9.248530 9.780534 8.897647 9.348313 6.913275 8.971032 8.715905 9.652196 6.650084 8.560414 9.368451 8.897167 9.684908 7.546855 7.338717 8.891504 4.767305 4.629466 2.598109 2.141330 3.399596 4.282548 3.869894 4.954234 3.407368 2.159906 1.083314 0.000000 4.546371 4.765342 6.128447 7.177401 6.749804 6.199337 4.849580 4.690749 3.975372 2.585686 7.641265 8.336223 6.997642 6.978572 3.817477 2.158862 1.082296 2.167977 2.507717 3.408803 4.324967 7.832208 6.097061 5.938900 11.431369 10.073634 9.337403 9.940089 7.948568 7.468529 7.336561 8.298167 9.639092 10.439449 0.000000 4.691214 4.868847 5.581538 6.069930 6.223378 6.226734 5.588955 5.938169 4.870020 4.740728 5.485184 7.333653 6.329940 6.989333 1.508503 3.643476 4.243976 3.784926 4.670809 2.516570 2.727689 6.979447 1.231685 1.356959 6.533926 5.183786 4.915909 5.848483 3.704507 3.942332 2.504568 3.060911 4.449349 5.149930 5.324049 0.000000 3.462006 3.331448 3.757638 4.330498 4.289309 4.426313 4.061606 4.637245 3.493852 3.907719 3.807597 5.517288 4.869905 5.207626 2.397661 3.336389 4.484072 4.641001 5.695385 3.781830 4.398690 4.995258 3.144812 1.016615 6.014429 4.673892 3.899252 4.590237 2.512193 2.261862 2.069279 3.356302 4.488376 5.460764 5.445652 1.995145 0.000000 2.993467 3.042084 4.124571 5.034512 4.773993 4.545812 3.582393 3.903164 2.675941 2.314841 5.015293 6.303587 5.240907 5.412880 1.345431 1.314739 2.396410 2.770006 3.853823 2.397920 3.367679 5.748121 3.557404 2.638966 8.078104 6.723859 5.991492 6.646982 4.603443 4.221298 4.009592 5.087809 6.371918 7.247664 3.358592 2.428077 2.092745 0.000000 6.796698 6.937556 7.217711 7.300279 7.744898 7.994988 7.736737 8.178297 7.204983 7.376659 6.261810 8.373377 7.689809 8.620481 4.312621 6.404437 7.047646 6.462306 7.213154 5.090735 4.852764 8.199374 2.281688 2.738629 4.509789 3.373261 3.883384 4.966313 3.404679 4.301018 2.157411 1.078686 2.146014 2.486402 8.128928 2.809799 3.737781 5.125836 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:-2.2638,-.8387,1.3104;-2.2382,-1.2444,.3076;-1.5889,-2.443,.023;-.8523,-3.1545,1.1205;-1.5568,-2.9549,-1.2763;-2.1916,-2.2566,-2.299;-2.8381,-1.0495,-2.0336;-3.3277,-.4871,-2.8195;-2.8495,-.559,-.7353;-3.5436,.6245,-.4829;.445,-2.7414,1.2099;-.8079,-4.4952,.9354;-1.3987,-2.9442,2.3413;-2.1796,-2.6491,-3.3089;-.8221,2.7781,.2235;-2.827,1.7375,-.1278;-3.5563,2.8871,.2039;-2.8352,4.0161,.5525;-3.3551,4.9297,.8167;-1.4355,3.9721,.5683;-.8409,4.8328,.8422;-1.0478,-3.8878,-1.484;1.4047,3.6066,.5218;1.1108,1.4052,-.0841;6.1499,-.8532,-.4705;4.9151,-.2767,-.3707;3.7975,-1.0433,-.6586;3.9063,-2.0793,-.955;2.5458,-.4499,-.5549;1.6575,-1.0311,-.7761;2.4182,.8932,-.1674;3.5682,1.6423,.1169;4.8256,1.0488,.0131;5.725,1.6124,.2299;-4.6383,2.8706,.1824;.681,2.6516,.2366;.3573,.7557,-.2937;-1.5136,1.6782,-.126;3.485,2.6752,.4164; 0.1940771 0.1512650 0.0967997 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= 1.01D-06 NBF= 666 NBsUse= 664 1.00D-06 EigRej= 8.70D-07 NBFU= 664 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 -1391.04863604827 -1391.04863604834 -0.000000000068 -1391.04863605 2 1.385893864496e+03 -8.065362672783e+03 2.886318968086e+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 3.7866 327.43 0.3212 0.000 96 97 0.70339 -1390.90948152 2 Singlet-A 4.2177 293.96 0.0044 0.000 92 97 -0.32892 94 97 0.45626 95 97 -0.40300 3 Singlet-A 4.4155 280.79 0.0604 0.000 92 97 -0.26732 94 97 0.28686 95 97 0.55291 4 Singlet-A 4.5711 271.24 0.0027 0.000 96 98 0.69748 5 Singlet-A 4.6684 265.58 0.0071 0.000 93 97 -0.46683 93 102 0.12151 96 100 0.47993 6 Singlet-A 4.7623 260.34 0.1251 0.000 96 99 0.68800 7 Singlet-A 4.8684 254.67 0.0911 0.000 89 97 0.16129 92 97 0.50460 94 97 0.40388 8 Singlet-A 4.9808 248.92 0.0462 0.000 91 97 -0.17525 91 99 0.14818 91 101 0.13450 95 98 0.62713 9 Singlet-A 5.0355 246.22 0.0549 0.000 93 97 0.50135 93 102 0.12398 96 100 0.45639 10 Singlet-A 5.0731 244.40 0.0306 0.000 91 97 -0.10389 96 101 0.68105 PT19492.400S Wed Feb 8 11:52:28 2023 -24.72365 -24.72348 -24.71903 -24.69366 -19.18474 -19.10919 -14.36113 -14.33246 -10.44004 -10.29387 -10.28880 -10.26096 -10.25494 -10.23546 -10.23250 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2.71127 2.72004 2.72405 2.72499 2.73010 2.73263 2.74103 2.74766 2.75841 2.76041 2.76354 2.77278 2.78169 2.78440 2.78953 2.79773 2.80128 2.80556 2.81060 2.81833 2.83247 2.83516 2.84782 2.85851 2.86791 2.87948 2.88852 2.89003 2.89751 2.90947 2.92238 2.93441 2.93858 2.94924 2.96355 2.97415 2.98267 3.02227 3.03681 3.04275 3.07767 3.08160 3.08453 3.10079 3.12445 3.13750 3.15762 3.16958 3.18461 3.21783 3.24600 3.26691 3.30601 3.34282 3.34685 3.35743 3.36722 3.37127 3.40246 3.43735 3.45781 3.48008 3.50377 3.50571 3.51907 3.53438 3.56037 3.59092 3.61820 3.62476 3.66430 3.69151 3.70689 3.71086 3.74333 3.75176 3.76220 3.77470 3.77591 3.78356 3.78767 3.84588 3.88523 3.89276 3.90992 3.91489 3.91715 3.94903 3.95664 3.96896 3.97792 3.98717 4.00185 4.01068 4.04150 4.09329 4.10080 4.10857 4.14303 4.15214 4.16480 4.17060 4.18200 4.18818 4.20564 4.27588 4.48742 4.56246 4.69719 4.83148 4.84715 4.85377 4.87218 4.91100 4.94045 5.06179 5.11948 5.12967 5.22953 5.32753 5.46100 5.80618 5.90990 6.32056 6.33583 6.34736 6.37251 6.39760 6.40035 6.41147 6.44151 6.47253 6.72135 6.72497 6.74798 23.51044 23.58736 23.64462 23.69713 23.87412 23.91753 23.92985 23.94638 23.94883 23.96511 23.97256 24.04435 24.06596 24.07392 24.08002 24.10210 24.14299 24.17659 24.18714 35.64304 35.71859 49.97291 50.04502 66.75502 66.76937 66.79336 66.81420 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 0.178411 -0.190355 0.244098 0.467312 -0.297203 -0.133635 0.190470 0.169278 -0.451703 -0.021634 -0.069957 -0.127741 -0.122854 0.173938 0.010202 -0.383525 -0.073530 -0.379292 0.180407 0.040003 0.178152 0.171649 -0.465661 -0.172216 -0.219839 -0.216776 -0.175872 0.172441 -0.232038 0.201332 0.193885 0.276175 -0.230128 0.171600 0.177672 0.107115 0.369951 0.104595 0.185277 -0.00000 -7.1052 0.1938 -3.1697 7.7825 -160.2077 -154.2634 -149.6294 -14.0931 3.2390 12.2525 -5.5075 0.4367 5.0708 -14.0931 3.2390 12.2525 -121.8751 -28.0615 -3.4310 -67.1618 61.8751 20.1609 -18.9479 -32.9098 -19.7314 -19.8502 -7905.8661 -5346.6727 -927.8860 74.5834 71.4842 -416.3516 92.7249 51.6856 -28.5157 -1921.6789 -1363.9176 -1058.1819 29.0894 -49.6421 14.0946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1391.048636 RMSD=7.382e-10 PG=C01 [X(C19H12F4N2O2)] 0 2.1498947736 0.928658183 1.5432497452 0 2.160802714 1.4021835857 0.5703941736 0 1.4285331248 2.5588509695 0.3150314664 0 0.5530485815 3.1239632894 1.3955546533 0 1.4448763949 3.1589465954 -0.9463345007 0 2.2126229108 2.5928990676 -1.9596055432 0 2.9442742672 1.4289660166 -1.7240881906 0 3.538416413 0.9685409199 -2.5042827499 0 2.9055008519 0.8484670685 -0.4639298997 0 3.6832641595 -0.2869659021 -0.2360269322 0 -0.7048351807 2.5967930358 1.3551414677 0 0.4015962974 4.465883126 1.2961192178 0 1.0260040711 2.8729087406 2.6390618702 0 2.2386860923 3.0550100013 -2.9392268888 0 1.1228306199 -2.7092807156 0.1107377236 0 3.0460088987 -1.4795326936 -0.0124524106 0 3.8498750778 -2.5841245402 0.2993239726 0 3.2100835421 -3.7925310055 0.515088271 0 3.7896195311 -4.6754009857 0.7586958145 0 1.8146177744 -3.8686783406 0.4235326097 0 1.2817035828 -4.7942889358 0.5925901494 0 0.8702782159 4.0577828189 -1.1315841701 0 -1.0360224828 -3.7431803686 0.177751437 0 -0.8985133255 -1.4866392057 -0.2571032985 0 -6.0791156208 0.3579723599 -0.8895544977 0 -4.8079643222 -0.1173594852 -0.7309978441 0 -3.7460102328 0.7601165645 -0.8789929413 0 -3.9259723025 1.8019159927 -1.1143212147 0 -2.4568058999 0.26913796 -0.7163450068 0 -1.6108137373 0.9381579866 -0.8282363341 0 -2.2371309493 -1.0828189502 -0.4091271892 0 -3.3326416052 -1.9454117093 -0.2661114126 0 -4.627485549 -1.4547540103 -0.4293121733 0 -5.4857895806 -2.1068820073 -0.3215495745 0 4.9246290716 -2.4743144494 0.3642170375 0 -0.3825524893 -2.7120885541 0.0138160846 0 -0.1933627152 -0.7621145327 -0.3635584486 0 1.7359612105 -1.5322158603 -0.1101105735 0 -3.1785815061 -2.9865139528 -0.0296053744 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:2.1499,.9287,1.5433;2.1608,1.4022,.5704;1.4285,2.5589,.315;.553,3.124,1.3956;1.4449,3.1589,-.9463;2.2126,2.5929,-1.9596;2.9443,1.429,-1.7241;3.5384,.9685,-2.5043;2.9055,.8485,-.4639;3.6833,-.287,-.236;-.7048,2.5968,1.3551;.4016,4.4659,1.2961;1.026,2.8729,2.6391;2.2387,3.055,-2.9392;1.1228,-2.7093,.1107;3.046,-1.4795,-.0125;3.8499,-2.5841,.2993;3.2101,-3.7925,.5151;3.7896,-4.6754,.7587;1.8146,-3.8687,.4235;1.2817,-4.7943,.5926;.8703,4.0578,-1.1316;-1.036,-3.7432,.1778;-.8985,-1.4866,-.2571;-6.0791,.358,-.8896;-4.808,-.1174,-.731;-3.746,.7601,-.879;-3.926,1.8019,-1.1143;-2.4568,.2691,-.7163;-1.6108,.9382,-.8282;-2.2371,-1.0828,-.4091;-3.3326,-1.9454,-.2661;-4.6275,-1.4548,-.4293;-5.4858,-2.1069,-.3216;4.9246,-2.4743,.3642;-.3826,-2.7121,.0138;-.1934,-.7621,-.3636;1.736,-1.5322,-.1101;-3.1786,-2.9865,-.0296; 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 CONF3 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 2402.1369984202 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 -0.0383805136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082032 0.000000 2.164812 1.392590 0.000000 2.718657 2.496055 1.501118 0.000000 3.416031 2.428834 1.396934 2.506197 0.000000 3.878612 2.796674 2.406227 3.780650 1.391604 0.000000 3.399536 2.424705 2.780669 4.280555 2.417835 1.394820 0.000000 4.279264 3.396984 3.863836 5.363488 3.407050 2.166320 1.083374 0.000000 2.146192 1.389606 2.390320 3.764253 2.775690 2.400035 1.387977 2.139635 0.000000 2.644766 2.412764 3.672350 4.908640 4.170040 3.664305 2.388484 2.596587 1.395014 0.000000 3.311728 3.202312 2.373716 1.364483 3.199073 4.415781 4.915432 5.962512 4.404565 5.486647 0.000000 3.953427 3.606624 2.377794 1.354095 2.797341 4.169848 4.980937 6.042690 4.738461 5.975482 2.172826 0.000000 2.498809 2.780321 2.379449 1.353893 3.621096 4.757543 4.980142 6.032647 4.154447 5.031101 2.172670 2.175074 0.000000 4.962041 3.880121 3.390091 4.651501 2.147686 1.083459 2.149055 2.496363 3.382391 4.534633 5.226460 4.827382 5.711485 0.000000 4.042468 4.265303 5.280947 6.000178 5.971366 5.795436 4.879480 5.118570 4.020662 3.541705 5.748332 7.308097 6.128837 6.616227 0.000000 3.003766 3.070438 4.362570 5.421209 4.995123 4.590276 3.376301 3.527711 2.375533 1.370509 5.705749 6.637262 5.482216 5.457092 2.286060 0.000000 4.095965 4.337868 5.684482 6.682294 6.349689 5.880895 4.584671 4.536370 3.641028 2.364592 6.978685 7.911184 6.574788 6.699551 2.736421 1.401260 0.000000 4.946791 5.299916 6.599545 7.461431 7.319478 6.920459 5.687583 5.647319 4.752905 3.616222 7.540275 8.757797 7.328680 7.730765 2.386117 2.378062 1.384245 0.000000 5.891494 6.294882 7.622727 8.468239 8.353559 7.918603 6.643954 6.524125 5.726220 4.501016 8.569754 9.763739 8.255321 8.708575 3.375980 3.370638 2.141983 1.083820 0.000000 4.937673 5.284259 6.440028 7.171710 7.169432 6.898532 5.826958 5.911199 4.922304 4.093351 7.001275 8.498409 7.139991 7.708790 1.385862 2.722944 2.409933 1.400538 2.159576 0.000000 5.865972 6.258561 7.359841 7.992147 8.102399 7.870887 6.845440 6.920519 5.966041 5.173979 7.691288 9.328469 7.939732 8.660314 2.145852 3.803480 3.400932 2.174437 2.516221 1.081357 0.000000 4.310867 3.407989 2.156651 2.712763 1.082768 2.152532 3.400470 4.306585 3.858445 5.252785 3.286225 2.505983 3.955496 2.479045 6.884787 6.053769 7.418924 8.355456 9.400224 8.132586 9.027803 0.000000 5.817279 6.070307 6.768196 7.153031 7.420093 7.434238 6.797857 7.093597 6.085276 5.864154 6.456872 8.408699 7.354090 8.164231 2.394595 4.671537 5.022966 4.259771 4.949076 2.863967 2.578522 8.136545 0.000000 4.285758 4.288294 4.701965 5.108421 5.248617 5.405582 5.041807 5.546537 4.468336 4.736280 4.394458 6.287711 5.576486 6.136969 2.390814 3.952108 4.905230 4.774305 5.760090 3.674025 4.051650 5.885062 2.302170 0.000000 8.600048 8.433154 7.915787 7.540426 8.028645 8.654065 9.124968 9.771237 9.008056 9.805463 6.239701 7.978203 8.322185 8.981147 7.891556 9.349526 10.423734 10.270780 11.200157 9.049851 9.106273 7.876627 6.587214 5.535452 0.000000 7.394468 7.250265 6.866599 6.615804 7.062476 7.625197 7.967092 8.601499 7.778283 8.507334 5.343620 7.228751 7.371173 8.037132 6.526937 8.003544 9.061163 8.907789 9.844459 7.698307 7.791637 7.059371 5.310362 4.169330 1.366348 0.000000 6.376313 6.115833 5.606874 5.407702 5.718761 6.327094 6.776537 7.466450 6.665034 7.530200 4.196842 5.972140 6.293864 6.732584 6.059859 7.204058 8.382712 8.429549 9.434648 7.351388 7.635109 5.678778 5.361010 3.680068 2.367533 1.385501 0.000000 6.688903 6.328261 5.593454 5.301784 5.542181 6.246800 6.907329 7.638299 6.928283 7.939478 4.135916 5.624482 6.305314 6.550079 6.880558 7.783993 9.038780 9.212823 10.246667 8.214317 8.575742 5.300307 6.385089 4.551365 2.602214 2.146734 1.083103 0.000000 5.173241 4.925627 4.626271 4.655037 4.860763 5.361821 5.615373 6.295123 5.399414 6.183884 3.574694 5.461973 5.492572 5.894907 4.729571 5.816725 6.996207 7.080058 8.101978 6.055238 6.428690 5.059223 4.349337 2.392056 3.627536 2.382759 1.389087 2.160149 0.000000 4.446006 4.049269 3.629234 3.795430 3.779298 4.317040 4.668219 5.415222 4.531872 5.466160 2.887734 4.583397 4.766364 4.874012 4.653847 5.310059 6.595225 6.886580 7.949533 6.033754 6.576196 3.997486 4.822585 2.590986 4.506229 3.368285 2.143208 2.487545 1.084348 0.000000 5.206132 5.145534 5.217591 5.360876 5.642548 5.976219 5.906365 6.477245 5.493590 5.976155 4.358913 6.376429 5.965508 6.599695 3.768949 5.312843 6.309316 6.153768 7.112818 4.987084 5.211587 6.050101 2.977350 1.406442 4.131287 2.764941 2.427736 3.416311 1.403719 2.156913 0.000000 6.449207 6.487223 6.579886 6.599870 7.024376 7.363026 7.274049 7.791789 6.838078 7.209319 5.492308 7.582203 7.117165 7.949180 4.536160 6.400669 7.232995 6.843199 7.696082 5.537946 5.490506 7.379155 2.950160 2.477001 3.638321 2.394676 2.804707 3.887668 2.423640 3.405239 1.401665 0.000000 7.450137 7.432521 7.303317 7.150715 7.643764 8.093972 8.205110 8.766973 7.877303 8.394620 5.914938 7.957558 7.752776 8.589642 5.910298 7.684849 8.583241 8.233139 9.090192 6.932176 6.864058 7.817075 4.301631 3.733083 2.367494 1.382827 2.425874 3.401067 2.786762 3.871108 2.419202 1.394274 0.000000 8.425892 8.460466 8.365534 8.171766 8.726594 9.167155 9.248530 9.780534 8.897647 9.348313 6.913275 8.971032 8.715905 9.652196 6.650084 8.560414 9.368451 8.897167 9.684908 7.546855 7.338717 8.891504 4.767305 4.629466 2.598109 2.141330 3.399596 4.282548 3.869894 4.954234 3.407368 2.159906 1.083314 0.000000 4.546371 4.765342 6.128447 7.177401 6.749804 6.199337 4.849580 4.690749 3.975372 2.585686 7.641265 8.336223 6.997642 6.978572 3.817477 2.158862 1.082296 2.167977 2.507717 3.408803 4.324967 7.832208 6.097061 5.938900 11.431369 10.073634 9.337403 9.940089 7.948568 7.468529 7.336561 8.298167 9.639092 10.439449 0.000000 4.691214 4.868847 5.581538 6.069930 6.223378 6.226734 5.588955 5.938169 4.870020 4.740728 5.485184 7.333653 6.329940 6.989333 1.508503 3.643476 4.243976 3.784926 4.670809 2.516570 2.727689 6.979447 1.231685 1.356959 6.533926 5.183786 4.915909 5.848483 3.704507 3.942332 2.504568 3.060911 4.449349 5.149930 5.324049 0.000000 3.462006 3.331448 3.757638 4.330498 4.289309 4.426313 4.061606 4.637245 3.493852 3.907719 3.807597 5.517288 4.869905 5.207626 2.397661 3.336389 4.484072 4.641001 5.695385 3.781830 4.398690 4.995258 3.144812 1.016615 6.014429 4.673892 3.899252 4.590237 2.512193 2.261862 2.069279 3.356302 4.488376 5.460764 5.445652 1.995145 0.000000 2.993467 3.042084 4.124571 5.034512 4.773993 4.545812 3.582393 3.903164 2.675941 2.314841 5.015293 6.303587 5.240907 5.412880 1.345431 1.314739 2.396410 2.770006 3.853823 2.397920 3.367679 5.748121 3.557404 2.638966 8.078104 6.723859 5.991492 6.646982 4.603443 4.221298 4.009592 5.087809 6.371918 7.247664 3.358592 2.428077 2.092745 0.000000 6.796698 6.937556 7.217711 7.300279 7.744898 7.994988 7.736737 8.178297 7.204983 7.376659 6.261810 8.373377 7.689809 8.620481 4.312621 6.404437 7.047646 6.462306 7.213154 5.090735 4.852764 8.199374 2.281688 2.738629 4.509789 3.373261 3.883384 4.966313 3.404679 4.301018 2.157411 1.078686 2.146014 2.486402 8.128928 2.809799 3.737781 5.125836 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:-2.2638,-.8387,1.3104;-2.2382,-1.2444,.3076;-1.5889,-2.443,.023;-.8523,-3.1545,1.1205;-1.5568,-2.9549,-1.2763;-2.1916,-2.2566,-2.299;-2.8381,-1.0495,-2.0336;-3.3277,-.4871,-2.8195;-2.8495,-.559,-.7353;-3.5436,.6245,-.4829;.445,-2.7414,1.2099;-.8079,-4.4952,.9354;-1.3987,-2.9442,2.3413;-2.1796,-2.6491,-3.3089;-.8221,2.7781,.2235;-2.827,1.7375,-.1278;-3.5563,2.8871,.2039;-2.8352,4.0161,.5525;-3.3551,4.9297,.8167;-1.4355,3.9721,.5683;-.8409,4.8328,.8422;-1.0478,-3.8878,-1.484;1.4047,3.6066,.5218;1.1108,1.4052,-.0841;6.1499,-.8532,-.4705;4.9151,-.2767,-.3707;3.7975,-1.0433,-.6586;3.9063,-2.0793,-.955;2.5458,-.4499,-.5549;1.6575,-1.0311,-.7761;2.4182,.8932,-.1674;3.5682,1.6423,.1169;4.8256,1.0488,.0131;5.725,1.6124,.2299;-4.6383,2.8706,.1824;.681,2.6516,.2366;.3573,.7557,-.2937;-1.5136,1.6782,-.126;3.485,2.6752,.4164; 0.1940771 0.1512650 0.0967997 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= 1.02D-06 NBF= 1161 NBsUse= 1157 1.00D-06 EigRej= 8.18D-07 NBFU= 1157 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 -1391.05250849149 -1391.09729365321 -0.044785161719 -1391.14236171861 -0.045068065409 -1391.14287857983 -0.000516861215 -1391.14292749853 -0.000048918696 -1391.14293143862 -0.000003940099 -1391.14293234928 -0.000000910657 -1391.14293239436 -0.000000045077 -1391.14293240248 -0.000000008122 -1391.14293240278 -0.000000000299 -1391.14293240292 -0.000000000141 -1391.14293240 11 1.385417072832e+03 -8.065572495012e+03 2.886911285623e+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. PT17670.600S Wed Feb 8 12:29:22 2023 -24.72139 -24.72123 -24.71697 -24.69366 -19.18377 -19.10748 -14.35910 -14.33019 -10.43483 -10.29032 -10.28577 -10.25864 -10.25231 -10.23281 -10.23004 -10.21330 -10.20219 -10.19808 -10.19457 -10.19432 -10.19232 -10.19176 -10.18928 -10.18713 -10.18577 -10.18447 -10.18292 -1.32082 -1.23661 -1.23140 -1.22624 -1.10610 -1.05497 -0.97067 -0.95063 -0.88625 -0.86621 -0.82194 -0.80654 -0.78983 -0.76799 -0.76565 -0.75204 -0.71710 -0.68375 -0.66650 -0.64676 -0.64379 -0.63157 -0.62041 -0.60226 -0.59748 -0.58732 -0.58410 -0.56174 -0.55047 -0.53350 -0.53175 -0.51424 -0.50232 -0.49903 -0.49100 -0.48275 -0.48099 -0.47952 -0.47423 -0.46251 -0.45496 -0.45235 -0.44758 -0.44480 -0.44037 -0.43750 -0.43475 -0.43034 -0.42449 -0.42087 -0.41582 -0.41101 -0.40633 -0.39494 -0.38913 -0.38640 -0.37899 -0.37577 -0.35734 -0.35264 -0.31953 -0.31142 -0.30763 -0.28154 -0.27926 -0.27165 -0.26936 -0.25453 -0.23092 -0.07318 -0.04481 -0.03742 -0.02813 -0.02604 -0.00717 -0.00074 0.01100 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1.43403 1.43885 1.44711 1.45156 1.45472 1.45828 1.46090 1.46944 1.47218 1.47487 1.47681 1.48667 1.49208 1.49406 1.50009 1.50482 1.50868 1.51919 1.52148 1.52568 1.53299 1.53806 1.54296 1.54790 1.55164 1.55480 1.56150 1.56505 1.57729 1.58362 1.58833 1.59072 1.59668 1.60611 1.61235 1.61675 1.62716 1.62791 1.62997 1.64408 1.64811 1.66061 1.66330 1.67147 1.67745 1.68463 1.68774 1.69798 1.70235 1.70809 1.71619 1.72215 1.72506 1.73214 1.73940 1.74764 1.75274 1.76306 1.76585 1.77983 1.78560 1.79787 1.80090 1.81325 1.81968 1.82387 1.83135 1.84201 1.85493 1.86273 1.87024 1.87703 1.88181 1.89635 1.89771 1.90266 1.90771 1.91616 1.91783 1.92223 1.92577 1.94546 1.95485 1.95875 1.96815 1.97283 1.97988 1.99716 2.00224 2.00513 2.00880 2.01242 2.02163 2.02777 2.03344 2.04021 2.04449 2.05101 2.06562 2.07166 2.08511 2.09434 2.10485 2.10881 2.12075 2.12417 2.13685 2.15039 2.16152 2.16811 2.17987 2.18937 2.20578 2.21538 2.22768 2.23928 2.24760 2.24965 2.26136 2.27681 2.28289 2.31351 2.32964 2.33764 2.34512 2.35200 2.37674 2.38546 2.39718 2.40474 2.41487 2.41761 2.43518 2.44057 2.45045 2.45522 2.45943 2.46736 2.47814 2.48069 2.51030 2.53603 2.54064 2.54814 2.55235 2.56482 2.57238 2.58765 2.59472 2.59804 2.60462 2.60978 2.61330 2.63092 2.64367 2.65681 2.66128 2.68408 2.70447 2.71004 2.72070 2.72257 2.73461 2.74253 2.75710 2.76382 2.78191 2.78431 2.78911 2.79289 2.79614 2.81305 2.81926 2.82230 2.82654 2.83578 2.84028 2.84547 2.85015 2.85445 2.85693 2.86414 2.87204 2.87862 2.88094 2.88716 2.89072 2.89293 2.90199 2.90491 2.91168 2.91240 2.92006 2.92590 2.93024 2.94219 2.95444 2.95703 2.96877 2.98362 2.98540 2.98909 2.99956 3.00628 3.01474 3.02264 3.03867 3.04671 3.05471 3.06811 3.07350 3.08434 3.08717 3.09791 3.10023 3.10518 3.11218 3.12307 3.13300 3.14293 3.15784 3.16977 3.17252 3.18424 3.18951 3.20283 3.21363 3.21973 3.22168 3.23186 3.23310 3.23537 3.24904 3.25460 3.26732 3.28605 3.28980 3.29535 3.30127 3.30459 3.31475 3.32666 3.32745 3.33290 3.33604 3.34523 3.34761 3.35534 3.36421 3.38094 3.38267 3.38524 3.39261 3.39629 3.40369 3.40941 3.42245 3.42431 3.43635 3.43938 3.44605 3.45206 3.45630 3.46287 3.48236 3.48242 3.50061 3.50314 3.51464 3.52624 3.53401 3.54264 3.55104 3.55924 3.57542 3.57936 3.58689 3.59292 3.59796 3.60099 3.60114 3.61692 3.62162 3.63247 3.64635 3.64958 3.65901 3.66867 3.67304 3.67675 3.68066 3.68977 3.71324 3.71700 3.73417 3.74384 3.74924 3.75652 3.76970 3.77347 3.77760 3.79029 3.79881 3.81263 3.81808 3.81974 3.83116 3.84010 3.85417 3.87444 3.87460 3.90847 3.92434 3.93351 3.95168 3.95669 3.97816 3.99550 4.00459 4.01150 4.02209 4.03953 4.06167 4.07768 4.09120 4.11915 4.12114 4.13703 4.15282 4.17464 4.17773 4.18372 4.18691 4.19575 4.21044 4.21111 4.22832 4.24009 4.24953 4.25102 4.26523 4.27761 4.28034 4.29022 4.29210 4.31485 4.31842 4.32520 4.32974 4.33709 4.34044 4.34428 4.34761 4.35267 4.37430 4.38089 4.38646 4.39747 4.40295 4.42833 4.43310 4.43538 4.44681 4.45205 4.46312 4.46785 4.47216 4.47767 4.49347 4.50241 4.51529 4.52421 4.54428 4.54874 4.55533 4.57276 4.57485 4.59275 4.60169 4.62294 4.63415 4.65659 4.66181 4.66906 4.67029 4.67803 4.68379 4.69526 4.70241 4.70761 4.70850 4.71961 4.72620 4.73781 4.74202 4.75199 4.75671 4.75906 4.76974 4.77423 4.79067 4.79633 4.80139 4.82608 4.83615 4.84334 4.84783 4.87943 4.90268 4.91430 4.93169 4.93541 4.95152 4.96380 4.97722 4.99193 5.00368 5.01095 5.01910 5.07853 5.08893 5.12752 5.13836 5.15406 5.16431 5.17989 5.19493 5.20673 5.23354 5.25290 5.26029 5.33092 5.33235 5.36357 5.37946 5.40990 5.42850 5.43944 5.50723 5.53194 5.53993 5.56696 5.59741 5.64111 5.67125 5.69315 5.69945 5.72154 5.79257 5.82823 5.83602 5.86111 5.89137 5.89367 5.92518 5.97458 5.98016 5.98628 5.98769 6.04023 6.08539 6.12713 6.14139 6.15981 6.27301 6.29271 6.32765 6.41048 6.42764 6.43983 6.48181 6.48476 6.49096 6.52930 6.53382 6.53628 6.53737 6.58630 6.59327 6.59803 6.60828 6.62059 6.62215 6.62896 6.64641 6.65769 6.67388 6.67853 6.72255 6.73045 6.73768 6.74426 6.74756 6.75033 6.79454 6.81713 6.83347 6.84050 6.84287 6.85790 6.86392 6.88039 6.89513 6.91369 6.93676 6.94368 7.04638 7.07213 7.09204 7.09429 7.10231 7.11110 7.11607 7.12654 7.13696 7.14192 7.16193 7.16505 7.17483 7.18775 7.22709 7.23926 7.24220 7.25943 7.27956 7.28657 7.29456 7.30989 7.32547 7.33229 7.33326 7.33958 7.35331 7.35806 7.36038 7.37070 7.37928 7.40231 7.40520 7.40791 7.41245 7.43661 7.44350 7.45111 7.46132 7.46587 7.47026 7.50598 7.50722 7.52361 7.52466 7.55850 7.56762 7.57763 7.59198 7.60559 7.61379 7.62399 7.63466 7.64151 7.64380 7.67390 7.67819 7.68686 7.70081 7.72211 7.72397 7.77805 7.84669 7.85671 7.88584 7.89144 7.91968 7.92371 7.93780 7.94479 7.95560 7.96815 7.96939 8.01696 8.02192 8.04763 8.06382 8.07886 8.09356 8.10723 8.11261 8.14946 8.23006 8.26704 8.28256 8.29915 8.31467 8.33683 8.34457 8.35185 8.42290 8.45402 8.48072 8.48747 8.52979 8.54850 8.68680 8.73400 8.87421 8.89369 8.97417 9.09930 9.12312 9.38269 9.38930 10.34304 10.45467 10.61700 10.62328 10.73405 10.84489 11.17527 11.25757 11.42792 11.57194 14.39856 14.44427 14.50250 14.51248 14.61283 14.66638 14.86165 15.03799 15.09883 15.14153 19.29502 19.29615 19.31144 19.32894 19.34522 19.35046 19.35352 19.35940 19.36728 19.37509 19.37993 19.40531 19.45180 19.45950 19.46033 19.47948 19.61753 19.73092 19.84856 19.85952 24.03349 24.04380 24.28443 24.42320 24.94520 24.96428 24.97130 24.99846 25.00404 25.14092 25.23501 25.38410 25.39518 25.40883 25.42481 25.43297 25.70137 25.80239 25.81258 36.16726 36.38573 50.29976 50.44417 66.96523 67.02258 67.03897 67.05235 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 0.174275 -0.510508 0.743629 1.625118 -0.652661 -0.037065 -0.182153 0.163907 0.391750 -0.794315 -0.483332 -0.512945 -0.515237 0.158798 0.567461 0.769789 -0.465299 -0.095532 0.160071 0.098710 0.173799 0.161114 -0.925841 -0.858846 -0.574088 0.168768 -0.044638 0.165579 -0.223873 0.228744 0.305404 0.151517 -0.019027 0.164218 0.161583 0.725689 0.376040 -0.930441 0.189839 -0.00000 -6.9980 0.0534 -3.0868 7.6487 -158.2054 -153.9978 -149.1355 -14.1045 3.0716 11.7776 -4.4258 -0.2183 4.6441 -14.1045 3.0716 11.7776 -116.5186 -32.2265 -1.8564 -66.2494 58.3419 19.4504 -18.3797 -32.7708 -18.9044 -19.2446 -7815.0563 -5328.3813 -926.2118 61.7868 65.8743 -407.3008 84.9247 47.7940 -32.3588 -1917.8408 -1358.6415 -1055.2311 26.8737 -50.0877 14.3474 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1391.1429324 RMSD=7.001e-09 Dipole=2.82483,0.3007072,-0.9927027 Quadrupole=-1.1373368,-0.6463301,1.7836669,-9.7620225,-2.5328525,-9.9539136 PG=C01 [X(C19H12F4N2O2)] 0 2.1498947736 0.928658183 1.5432497452 0 2.160802714 1.4021835857 0.5703941736 0 1.4285331248 2.5588509695 0.3150314664 0 0.5530485815 3.1239632894 1.3955546533 0 1.4448763949 3.1589465954 -0.9463345007 0 2.2126229108 2.5928990676 -1.9596055432 0 2.9442742672 1.4289660166 -1.7240881906 0 3.538416413 0.9685409199 -2.5042827499 0 2.9055008519 0.8484670685 -0.4639298997 0 3.6832641595 -0.2869659021 -0.2360269322 0 -0.7048351807 2.5967930358 1.3551414677 0 0.4015962974 4.465883126 1.2961192178 0 1.0260040711 2.8729087406 2.6390618702 0 2.2386860923 3.0550100013 -2.9392268888 0 1.1228306199 -2.7092807156 0.1107377236 0 3.0460088987 -1.4795326936 -0.0124524106 0 3.8498750778 -2.5841245402 0.2993239726 0 3.2100835421 -3.7925310055 0.515088271 0 3.7896195311 -4.6754009857 0.7586958145 0 1.8146177744 -3.8686783406 0.4235326097 0 1.2817035828 -4.7942889358 0.5925901494 0 0.8702782159 4.0577828189 -1.1315841701 0 -1.0360224828 -3.7431803686 0.177751437 0 -0.8985133255 -1.4866392057 -0.2571032985 0 -6.0791156208 0.3579723599 -0.8895544977 0 -4.8079643222 -0.1173594852 -0.7309978441 0 -3.7460102328 0.7601165645 -0.8789929413 0 -3.9259723025 1.8019159927 -1.1143212147 0 -2.4568058999 0.26913796 -0.7163450068 0 -1.6108137373 0.9381579866 -0.8282363341 0 -2.2371309493 -1.0828189502 -0.4091271892 0 -3.3326416052 -1.9454117093 -0.2661114126 0 -4.627485549 -1.4547540103 -0.4293121733 0 -5.4857895806 -2.1068820073 -0.3215495745 0 4.9246290716 -2.4743144494 0.3642170375 0 -0.3825524893 -2.7120885541 0.0138160846 0 -0.1933627152 -0.7621145327 -0.3635584486 0 1.7359612105 -1.5322158603 -0.1101105735 0 -3.1785815061 -2.9865139528 -0.0296053744