Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization flamprop-m CONF12 octanol EM64L-G16RevC.01 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 83 83 570 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H13ClFNO3)] C1[X(C16H13ClFNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 308.62750319999975 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.471,2.9238,1.9522;-3.5998,2.6362,-.7016;2.5527,-1.7402,-.5221;2.7594,-.3215,2.0818;4.5508,.3892,.9546;1.1981,.0012,-.1027;2.3645,.8635,.0764;-.0554,.6417,-.2615;1.4167,-1.3078,-.4014;3.0008,1.2813,-1.2387;.2431,-2.2157,-.5341;3.3578,.2624,1.0538;-.5908,1.3505,.8082;-.7244,.6069,-1.4781;-1.7861,2.0276,.6517;-1.9344,1.2655,-1.6259;-.7781,-2.2403,.4119;.2314,-3.126,-1.5873;-2.45,1.9767,-.5638;-1.8075,-3.1616,.2948;-.8119,-4.03,-1.7133;-1.8315,-4.0505,-.7713;2.0046,1.7687,.5764;2.2404,1.7144,-1.8893;3.7569,2.0473,-1.0727;3.4649,.447,-1.761;-.077,1.3686,1.7613;-.3034,.0676,-2.3163;-2.468,1.2421,-2.5672;-.7665,-1.5598,1.2535;1.0304,-3.1197,-2.3182;-2.5925,-3.1844,1.0395;-.8248,-4.7239,-2.5438;-2.6414,-4.7625,-.8645;3.4216,-.6477,2.7105; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106853/Gau-23781.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106853/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/oct #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 flamprop-m CONF12 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7215 1.3326 1.2215 1.325 0.9697 1.2038 1.4616 1.4165 1.3604 1.5195 1.5176 1.0949 1.3904 1.3889 1.4897 1.0905 1.0891 1.0883 1.3923 1.3922 1.3826 1.0829 1.3856 1.0819 1.3859 1.3783 1.0823 1.3864 1.0823 1.3863 1.0828 1.3883 1.0822 1.3883 1.0823 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 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 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 110.0489 116.9489 117.7956 123.5513 112.9773 111.5656 106.3391 113.0973 107.787 104.3887 119.0121 120.8714 120.0784 120.784 120.5388 118.6464 109.49 110.6225 112.5247 107.204 108.3924 108.4398 121.875 118.1981 119.7591 123.9147 112.2481 123.6242 119.703 120.1926 120.1038 120.1422 120.2439 119.6138 120.8894 119.4112 119.697 119.3267 120.8655 119.799 119.9319 120.6181 119.4366 120.0971 120.0446 119.8523 119.0674 119.895 121.0359 120.2089 119.6341 120.1569 120.0449 119.7842 120.1693 119.9328 120.0141 120.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -1.8234 -176.6805 -88.0592 143.2031 29.9798 77.6092 -51.1286 -164.3519 -66.7715 110.9848 128.4618 -53.7819 -0.4123 177.5822 164.2345 -17.771 52.7308 170.6628 -67.8745 -179.327 -61.395 60.0676 -64.4586 53.4735 174.9361 -39.464 145.6615 -168.1381 16.9875 74.9727 -99.9018 177.3037 -2.9977 -0.4708 179.2278 -178.4555 1.4154 -0.723 179.1479 130.4736 -44.8043 -47.526 137.1962 -175.7974 2.8578 -0.5915 178.0637 177.0968 -3.7947 1.7158 -179.1757 -179.5706 0.9918 0.7304 -178.7071 1.3796 -179.7009 -178.4921 0.4274 0.6877 -179.7746 -179.8665 -0.3288 178.6745 -0.8594 -0.2568 -179.7907 -0.7198 179.2639 -179.3909 0.5928 -1.5291 178.9308 179.3607 -0.1795 0.9114 -179.4513 -179.0723 0.5651 0.215 -179.4222 179.7534 0.1162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 592 A 570 A 913 592 1936.3708289756 35 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= 570 RedAO= T EigKep= 1.12D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.71D-07 NBFU= 568 Berny optimization. local minimum Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00370 0.00616 0.01277 0.01511 0.01610 0.01860 0.02066 0.02204 0.02222 0.02230 0.02245 0.02248 0.02252 0.02257 0.02259 0.02264 0.02283 0.02292 0.02296 0.02318 0.02329 0.02345 0.02380 0.02660 0.02963 0.04626 0.05091 0.05512 0.05687 0.05869 0.06318 0.07126 0.15105 0.15734 0.15987 0.15998 0.16000 0.16000 0.16001 0.16009 0.16016 0.16020 0.16072 0.16138 0.19009 0.20524 0.21996 0.22028 0.22397 0.23008 0.23396 0.24207 0.24756 0.24829 0.24865 0.24994 0.25010 0.25155 0.25287 0.25966 0.28453 0.30407 0.31424 0.32796 0.33335 0.34355 0.34774 0.35023 0.35162 0.35608 0.35652 0.35690 0.35709 0.35720 0.35724 0.35754 0.35863 0.38327 0.42243 0.42965 0.43129 0.43696 0.44194 0.44645 0.47329 0.47416 0.47641 0.47822 0.47949 0.48425 0.49041 0.49782 0.53406 0.53436 0.55198 0.60116 0.94395 0.99059 -5.92132058e-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 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 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 3.30909 2.55440 2.33147 2.53744 1.83717 2.28701 2.79169 2.70678 2.58803 2.88348 2.88403 2.06732 2.63607 2.63553 2.82951 2.06407 2.06210 2.06030 2.64358 2.64229 2.62471 2.04596 2.62877 2.04572 2.63223 2.61516 2.04671 2.63194 2.04674 2.63161 2.04847 2.63693 2.04906 2.63732 2.04910 2.04940 1.90157 2.04530 2.06543 2.15251 1.96402 1.95044 1.85010 1.96909 1.90247 1.81708 2.07815 2.10268 2.10226 2.10609 2.10653 2.07008 1.90598 1.92325 1.93529 1.89319 1.90574 1.89982 2.12536 2.06396 2.09205 2.15407 1.95917 2.16619 2.08681 2.09886 2.09735 2.09315 2.09199 2.09799 2.10100 2.09636 2.08572 2.08132 2.12175 2.08007 2.09298 2.09690 2.09322 2.09494 2.08622 2.10199 2.08745 2.07885 2.11688 2.09694 2.08910 2.09714 2.09524 2.09105 2.09688 2.09379 2.09465 2.09472 -0.05823 -3.11001 -1.59586 2.45085 0.48212 1.33972 -0.89676 -2.86549 -1.21969 1.90750 2.13909 -1.01690 -0.02221 3.08611 2.89984 -0.27502 0.98061 3.05845 -1.12011 -3.07593 -0.99809 1.10654 -1.06653 1.01131 3.11593 -0.71309 2.51905 -2.94686 0.28528 1.27617 -1.77487 3.13815 -0.02267 0.01095 3.13332 3.13336 0.00425 -0.02283 3.13125 2.24190 -0.83491 -0.86642 2.33996 -3.08426 0.04329 -0.00847 3.11908 3.10595 -0.04491 0.02787 -3.12299 3.13227 0.00574 0.00989 -3.11665 0.01773 -3.13382 -3.13639 -0.00476 0.00855 -3.13736 3.13513 -0.01078 3.13628 -0.00102 0.00441 -3.13289 -0.01491 3.12858 3.14070 0.00100 -0.02388 3.12334 3.12706 -0.00890 0.01896 -3.12916 -3.12454 0.01053 0.00048 -3.13459 3.13643 0.00136 0.00003 0.00003 -0.00003 -0.00006 0.00000 0.00004 -0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00000 0.00007 0.00001 -0.00004 0.00001 -0.00008 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00005 -0.00007 0.00002 0.00001 0.00002 0.00007 -0.00004 0.00003 0.00001 -0.00001 0.00013 -0.00011 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00003 0.00006 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00010 -0.00013 -0.00015 -0.00023 -0.00023 -0.00006 -0.00014 -0.00014 0.00054 0.00047 0.00044 0.00037 -0.00014 -0.00025 -0.00004 -0.00014 -0.00069 -0.00075 -0.00070 -0.00060 -0.00066 -0.00061 -0.00063 -0.00069 -0.00064 0.00044 0.00040 0.00032 0.00028 0.00040 0.00036 -0.00003 -0.00003 0.00004 0.00004 -0.00001 -0.00003 -0.00008 -0.00010 0.00008 0.00015 0.00019 0.00025 0.00007 0.00004 0.00000 -0.00002 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00004 -0.00001 0.00007 0.00002 0.00002 -0.00004 -0.00000 -0.00007 -0.00004 0.00003 0.00002 0.00008 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 3.30922 2.55444 2.33143 2.53728 1.83718 2.28710 2.79168 2.70673 2.58814 2.88354 2.88401 2.06731 2.63612 2.63552 2.82945 2.06406 2.06207 2.06027 2.64360 2.64228 2.62467 2.04595 2.62879 2.04571 2.63221 2.61513 2.04672 2.63192 2.04673 2.63162 2.04846 2.63693 2.04906 2.63730 2.04910 2.04940 1.90160 2.04533 2.06542 2.15251 1.96409 1.95045 1.85005 1.96910 1.90240 1.81710 2.07815 2.10270 2.10224 2.10608 2.10653 2.07009 1.90592 1.92318 1.93532 1.89320 1.90576 1.89989 2.12533 2.06398 2.09206 2.15406 1.95929 2.16607 2.08678 2.09888 2.09736 2.09316 2.09201 2.09795 2.10098 2.09633 2.08578 2.08132 2.12176 2.08005 2.09297 2.09689 2.09323 2.09493 2.08620 2.10202 2.08747 2.07885 2.11685 2.09694 2.08913 2.09712 2.09524 2.09107 2.09686 2.09380 2.09464 2.09472 -0.05832 -3.11014 -1.59601 2.45061 0.48189 1.33966 -0.89690 -2.86562 -1.21915 1.90797 2.13953 -1.01653 -0.02235 3.08587 2.89980 -0.27516 0.97992 3.05770 -1.12081 -3.07653 -0.99875 1.10593 -1.06716 1.01062 3.11530 -0.71264 2.51946 -2.94654 0.28556 1.27658 -1.77451 3.13811 -0.02270 0.01098 3.13335 3.13335 0.00422 -0.02291 3.13114 2.24198 -0.83477 -0.86623 2.34021 -3.08419 0.04333 -0.00847 3.11906 3.10590 -0.04496 0.02787 -3.12298 3.13228 0.00577 0.00990 -3.11662 0.01777 -3.13383 -3.13632 -0.00474 0.00857 -3.13741 3.13513 -0.01085 3.13624 -0.00099 0.00442 -3.13281 -0.01493 3.12856 3.14070 0.00100 -0.02389 3.12332 3.12706 -0.00892 0.01897 -3.12914 -3.12452 0.01056 0.00048 -3.13460 3.13644 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.001678 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.924462e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7511 1.3517 1.2338 1.3428 0.9722 1.2102 1.4773 1.4324 1.3695 1.5259 1.5262 1.094 1.3949 1.3947 1.4973 1.0923 1.0912 1.0903 1.3989 1.3982 1.3889 1.0827 1.3911 1.0825 1.3929 1.3839 1.0831 1.3928 1.0831 1.3926 1.084 1.3954 1.0843 1.3956 1.0843 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 108.9518 117.1869 118.3406 123.3296 112.5301 111.7519 106.0028 112.8206 109.0036 104.1112 119.0691 120.4749 120.4507 120.6701 120.6955 118.6066 109.2045 110.194 110.8842 108.4716 109.1909 108.8519 121.7744 118.2561 119.8657 123.4189 112.252 124.1134 119.5653 120.256 120.1694 119.9285 119.862 120.2057 120.3786 120.1126 119.5031 119.251 121.5673 119.1793 119.9191 120.1436 119.9325 120.0314 119.5315 120.435 119.6019 119.1092 121.2885 120.1457 119.6968 120.1574 120.0485 119.8086 120.1421 119.9654 120.0147 120.0188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -3.3363 -178.1904 -91.4359 140.4231 27.6236 76.7603 -51.3807 -164.1803 -69.8833 109.2918 122.5607 -58.2642 -1.2726 176.8212 166.1486 -15.7576 56.1847 175.2363 -64.1776 -176.2378 -57.1862 63.3999 -61.1078 57.9438 178.5299 -40.8568 144.3311 -168.8428 16.3451 73.1194 -101.6927 179.8025 -1.2989 0.6272 179.5258 179.5281 0.2436 -1.3082 179.4073 128.4512 -47.837 -49.6421 134.0697 -176.7149 2.4803 -0.4853 178.71 177.9579 -2.5729 1.5966 -178.9342 179.4661 0.3286 0.5665 -178.571 1.0159 -179.5548 -179.7021 -0.2728 0.4897 -179.7577 179.6295 -0.6178 179.6956 -0.0582 0.2526 -179.5013 -0.8545 179.2543 179.9486 0.0573 -1.3681 178.9544 179.1676 -0.5099 1.0862 -179.2875 -179.023 0.6033 0.0277 -179.5986 179.7041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410091603 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 0 308.62750319999975 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2.831166 4.928286 4.199769 6.066111 5.499429 5.444227 4.782888 6.294343 6.687610 6.159633 6.991780 3.061115 1.778936 1.774338 0.000000 2.876602 4.515637 4.660489 3.253043 4.836674 2.655479 3.073402 2.154071 3.725521 4.406449 4.203061 3.689685 1.082676 3.402483 2.147743 3.878357 3.820757 5.548566 3.387299 4.958440 6.378751 6.132247 2.530943 4.463445 4.966223 5.120775 0.000000 5.620670 4.504283 3.892181 5.417114 5.886855 2.676504 3.658099 2.149532 2.977601 3.662952 3.052557 4.998446 3.399739 1.082548 3.869638 2.149953 3.734569 3.395414 3.378546 4.547293 4.258605 4.766628 4.026354 3.049734 4.681319 3.783160 4.293320 0.000000 4.862884 2.580276 6.255062 7.197273 7.960221 4.615017 5.558413 3.403875 5.175419 5.704024 4.889904 6.970350 3.878573 2.164631 3.392235 1.083075 4.950522 5.239034 2.133001 5.340067 5.588301 5.636679 5.498205 4.879963 6.567626 6.083819 4.961125 2.502747 0.000000 4.730767 5.409223 3.763859 3.810164 5.663642 2.880848 4.156634 2.799302 2.752292 5.372739 2.156799 4.510133 2.894377 3.575047 3.709335 4.256622 1.083087 3.403402 4.300978 2.149014 3.875087 3.397074 4.408462 5.522115 6.269870 5.536424 2.950009 4.071281 5.116633 0.000000 8.124623 7.500578 2.764536 5.590847 6.020023 3.819851 4.855249 4.405223 2.668449 4.941048 2.150420 5.376590 5.644048 4.203166 6.514922 5.314060 3.400262 1.084002 6.359347 3.873816 2.154932 3.400469 5.767260 5.021954 5.960446 4.305667 6.111422 3.495554 5.597886 4.295505 0.000000 5.959693 6.037089 5.590330 6.180579 8.012128 5.113987 6.511868 4.788076 4.674908 7.559795 3.397935 6.904565 4.881347 4.993602 5.154002 5.250125 2.147524 3.874127 5.319403 1.084318 3.400368 2.154799 6.802957 7.567487 8.542235 7.577731 5.138117 5.340273 5.769206 2.470383 4.957982 0.000000 8.882163 7.935621 4.988851 7.428555 8.283807 5.696369 6.981784 5.863128 4.633638 7.258922 3.398879 7.512344 6.868755 5.439663 7.416483 6.110137 3.876354 2.148575 7.062806 3.400297 1.084337 2.154836 7.752948 7.202636 8.318929 6.733980 7.416823 4.892444 6.164494 4.959423 2.480750 4.297872 0.000000 7.977427 7.284548 6.059471 7.659752 9.090270 6.184480 7.628075 6.012396 5.371717 8.312491 3.875834 8.114487 6.570547 5.765306 6.860374 6.083145 3.398495 3.397697 6.619108 2.153432 2.153658 1.084494 8.163472 8.242459 9.379185 8.051574 7.038450 5.666139 6.243722 4.291672 4.296969 2.482651 2.482661 0.000000 6.870167 8.471526 3.582310 0.972188 2.327483 3.674161 3.230866 4.764325 3.807522 4.428854 4.854099 1.896329 4.838852 6.055416 6.172701 7.168688 5.062324 5.986035 7.204454 6.319295 7.087280 7.231825 3.528146 5.320799 4.628336 4.610295 4.093571 6.340020 8.161882 4.501064 6.187431 6.755107 7.999711 8.227205 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8524,-1.4836,-1.3442;-4.4533,.139,1.0558;3.0949,.1446,.2157;2.2063,-1.99,-1.7819;3.5122,-3.095,-.322;.9807,-.6604,.2784;1.4971,-2.0276,.494;-.4206,-.4497,.4867;1.8827,.3608,.1389;1.9812,-2.251,1.9237;1.3685,1.7367,-.1517;2.5419,-2.4089,-.5511;-1.3306,-1.0038,-.4138;-.8701,.2845,1.5841;-2.692,-.8094,-.2193;-2.2332,.4905,1.77;.4464,1.9775,-1.1758;1.8927,2.8073,.5791;-3.1291,-.0577,.8689;.0458,3.2813,-1.4575;1.4722,4.1073,.3098;.5486,4.3461,-.7088;.6595,-2.7017,.2921;1.1688,-2.0243,2.6177;2.2748,-3.2927,2.0635;2.8346,-1.6112,2.1495;-.978,-1.5667,-1.2688;-.1559,.7022,2.2822;-2.611,1.0623,2.6087;.0533,1.1535,-1.7586;2.6199,2.616,1.3599;-.6599,3.4649,-2.26;1.8684,4.9331,.8902;.2264,5.3593,-.9224;2.8873,-2.282,-2.4114; 0.2930592 0.2159601 0.1522525 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= 588 588 588 588 588 MxSgAt= 35 MxSgA2= 35. 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= 570 RedAO= T EigKep= 1.25D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 8.42D-07 NBFU= 568 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= 587 587 587 587 587 MxSgAt= 35 MxSgA2= 35. 1 -1.27934374e+00 1.10281891e+00 4.67149864e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004812965 0.007315941 0.012112298 -0.013437387 0.006525519 -0.003581664 0.017525390 -0.006805380 -0.002216525 -0.008024052 -0.004598918 0.010817173 0.013941655 0.001229957 -0.000340860 0.000389536 -0.000486333 0.000296823 0.002697934 0.006643694 0.000855217 -0.004401900 0.003197727 0.000191039 -0.012113537 -0.000734592 -0.000793951 0.001678730 0.002479823 -0.005325963 0.001672660 0.000103896 0.000898826 -0.003122248 0.004006894 -0.006360951 0.003455472 -0.000560477 0.004029157 0.001324282 -0.001605586 -0.004976045 0.002853563 -0.003325964 -0.003207841 -0.001728963 -0.000953749 -0.005077121 -0.000846649 0.002453188 0.004723948 0.002718971 -0.000373127 -0.004554411 0.006841725 -0.004584484 -0.000620406 -0.003576864 0.000099906 0.003618701 0.000328237 -0.002999139 -0.003754574 -0.004281116 -0.003357580 -0.000453817 0.000219243 -0.000998471 0.001014182 -0.002143448 0.000249155 -0.000247499 0.001706989 0.000395109 0.001554081 0.000131488 -0.002474972 0.001005143 -0.000195059 0.000147775 0.000079573 0.000665643 -0.000635073 0.000093089 -0.001041872 0.000774815 -0.000189450 0.000622801 0.001150327 -0.000068492 0.001317218 0.000724559 0.000206618 -0.001098569 -0.000141574 0.001105760 -0.000053583 -0.000957613 -0.001152731 -0.001203465 -0.000987305 -0.000160669 0.001990139 -0.000917947 0.000481344 0.017525390 0.004268529 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1458.38678695566 -1458.38679938121 -0.000012425553 -1458.38679937768 0.000000003532 -1458.38679952019 -0.000000142517 -1458.38679952732 -0.000000007124 -1458.38679952911 -0.000000001797 -1458.38679952928 -0.000000000169 -1458.38679952948 -0.000000000195 -1458.38679952950 -0.000000000024 -1458.38679953 9 1.453304227749e+03 -7.277277654262e+03 2.439835529053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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) PT36545.400S Thu Jun 1 03:28:29 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.342884 -0.166994 -0.299096 -0.216698 -0.372257 0.704116 -0.105152 -0.304546 -0.566351 -0.575041 0.930669 0.256615 -1.073371 -0.377479 1.298435 -0.009518 -0.387307 0.028317 -0.714955 -0.392081 -0.372055 -0.113625 0.236700 0.162965 0.177730 0.193860 0.188775 0.178890 0.179141 0.169936 0.161160 0.160815 0.161723 0.162095 0.351702 -0.00000 -101.57164 -24.71060 -19.17894 -19.12833 -19.11040 -14.36822 -10.32232 -10.29401 -10.28351 -10.25794 -10.23775 -10.23766 -10.20430 -10.19997 -10.19866 -10.19617 -10.18574 -10.18468 -10.18261 -10.18131 -10.18115 -10.16377 -9.48607 -7.25086 -7.24087 -7.24041 -1.24992 -1.12363 -1.06232 -1.03536 -0.96858 -0.91045 -0.86973 -0.85807 -0.80047 -0.77796 -0.76316 -0.75747 -0.75114 -0.68850 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0.96343 0.96860 0.97660 0.99899 1.00795 1.01223 1.01707 1.02703 1.04729 1.05168 1.05903 1.06498 1.07872 1.08723 1.09533 1.10337 1.11946 1.13313 1.14414 1.15289 1.15364 1.15966 1.16451 1.16898 1.18654 1.20300 1.21460 1.22417 1.22668 1.22954 1.24874 1.25558 1.27750 1.28494 1.28829 1.30216 1.31270 1.31833 1.34271 1.35769 1.36744 1.38223 1.40390 1.42749 1.43916 1.44566 1.46330 1.48415 1.49628 1.49994 1.50791 1.51578 1.51824 1.52659 1.53246 1.53658 1.54988 1.55441 1.56405 1.56836 1.57314 1.57625 1.57995 1.58627 1.59718 1.60552 1.60679 1.62290 1.62601 1.64190 1.64452 1.66376 1.66666 1.67567 1.68634 1.68950 1.70218 1.70407 1.73135 1.74123 1.74779 1.76843 1.78007 1.79328 1.79551 1.80705 1.81371 1.83093 1.83590 1.83967 1.85165 1.86573 1.86918 1.89265 1.89965 1.91026 1.91931 1.92720 1.93525 1.93572 1.95116 1.96120 1.96557 1.96722 1.98079 1.98723 1.99652 2.01350 2.02248 2.04093 2.04646 2.05575 2.06885 2.07327 2.07794 2.09377 2.10172 2.11228 2.14004 2.14827 2.16366 2.18762 2.20462 2.21974 2.23250 2.24775 2.27577 2.28351 2.30035 2.31925 2.34248 2.35489 2.35954 2.38840 2.40492 2.41206 2.41997 2.43552 2.44868 2.46612 2.48500 2.52480 2.53634 2.55056 2.57148 2.57407 2.59042 2.60360 2.60721 2.62005 2.63653 2.64790 2.66961 2.68307 2.69257 2.69567 2.69867 2.71813 2.73398 2.74048 2.74346 2.75025 2.76887 2.77624 2.78989 2.79755 2.80473 2.81064 2.82151 2.82487 2.84020 2.84743 2.85431 2.86114 2.87143 2.87619 2.88244 2.90320 2.90760 2.91757 2.93172 2.94708 2.95858 2.95961 2.97687 2.98199 2.99980 3.01829 3.04166 3.05852 3.08233 3.10951 3.11764 3.13467 3.16646 3.17736 3.20199 3.20983 3.23227 3.24115 3.25168 3.32993 3.33705 3.35696 3.37780 3.38574 3.39747 3.41865 3.45202 3.50192 3.53479 3.54209 3.57292 3.59227 3.60930 3.64113 3.65049 3.67903 3.71323 3.73604 3.76988 3.79956 3.81924 3.82704 3.86206 3.88324 3.91912 3.96697 3.98168 3.99851 4.03474 4.06504 4.07648 4.09230 4.09920 4.15053 4.15842 4.16538 4.16817 4.30162 4.31139 4.84161 4.84815 4.84956 4.89403 5.03682 5.04496 5.06882 5.14723 5.17695 5.29241 5.43988 5.61739 5.80196 5.86646 6.32489 6.43545 6.72279 9.78879 23.54359 23.64666 23.79124 23.84995 23.88951 23.91242 23.93302 23.96345 23.98730 24.01013 24.03183 24.07358 24.07817 24.09631 24.16226 24.18990 25.84597 26.15360 26.67683 35.59791 49.88205 50.02187 50.03336 66.78642 215.78447 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.366596 -0.177489 -0.306824 -0.231276 -0.366657 0.702676 -0.075712 -0.295107 -0.580956 -0.559918 0.998515 0.235727 -1.075454 -0.354600 1.230091 -0.051495 -0.436075 0.014575 -0.677058 -0.383792 -0.357327 -0.122227 0.238391 0.164800 0.177808 0.195482 0.191596 0.180955 0.182791 0.171629 0.163665 0.162824 0.163616 0.163990 0.346241 -0.00000 -1.39496951e+00 8.53422011e-01 2.17441114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5457 2.1692 0.5527 4.1931 -175.1936 -124.8527 -119.4697 5.6427 -2.6380 5.0814 -35.3550 14.9860 20.3690 5.6427 -2.6380 5.0814 -54.3388 54.4820 -9.5713 -30.6159 38.8087 -15.4716 11.0026 -15.4512 -6.4617 22.0699 -5357.5614 -3393.1582 -1011.1302 122.3108 -41.2661 127.4971 35.9602 -87.3459 93.1871 -1545.7053 -849.7134 -731.4769 89.4621 23.1941 -87.3899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1458.3867995 9.963E-9 1.85E-5 -19.9448084,3.2971973,16.6476111,13.9337633,4.5581405,-0.2980451 C01 [X(C16H13Cl1F1N1O3)] -1.6036828 0.1344332 -0.3628759 -0.000013018 0.000014366 0.000030501 -0.000024648 0.000009554 0.000000106 -0.000026418 0.000007638 0.000001750 0.000038892 0.000021223 -0.000045490 0.000044963 0.000008931 -0.000008973 -0.000017466 0.000046426 0.000001478 0.000010775 -0.000019580 0.000015374 0.000011331 -0.000021493 -0.000014399 0.000013649 -0.000043510 -0.000013991 0.000015372 0.000007694 -0.000025402 0.000023804 0.000008672 -0.000008283 -0.000091095 -0.000022115 0.000040369 -0.000012780 0.000022570 0.000031711 0.000007940 -0.000004253 0.000013535 0.000027703 -0.000029103 -0.000053282 -0.000012896 0.000003728 0.000002532 -0.000008785 -0.000001187 0.000006674 0.000000845 -0.000002261 -0.000001323 0.000024047 -0.000012560 0.000020452 0.000007368 0.000003107 0.000002268 -0.000006711 -0.000001860 0.000006960 0.000008595 0.000000473 -0.000001973 0.000000879 0.000002945 -0.000009522 -0.000001813 -0.000002141 0.000001755 -0.000012055 0.000000683 -0.000001134 -0.000004613 0.000007762 0.000000621 0.000001748 -0.000001628 -0.000003898 -0.000003391 0.000002599 0.000001610 -0.000005321 0.000000721 0.000003312 0.000003529 -0.000002701 0.000000464 -0.000001819 0.000002827 0.000001320 0.000001320 -0.000004022 0.000001994 -0.000003173 -0.000000644 0.000001699 0.000000264 -0.000000554 0.000003289 0.000002978 -0.000002309 -0.000002107 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,2.7274,2.0452;-3.6972,2.5105,-.6883;2.5808,-1.7598,-.508;2.7469,-.2239,2.1282;4.5827,.4076,.993;1.2275,.0165,-.1408;2.4056,.8878,.0469;-.0441,.6585,-.2908;1.4362,-1.3109,-.4057;3.0807,1.2505,-1.2725;.2476,-2.2135,-.5254;3.3789,.3102,1.0707;-.6139,1.2992,.8095;-.6955,.6581,-1.524;-1.8447,1.9286,.6745;-1.9347,1.2766,-1.6546;-.7639,-2.2317,.4407;.2023,-3.1096,-1.5979;-2.4958,1.905,-.5567;-1.8179,-3.135,.3262;-.8651,-3.9955,-1.7213;-1.8763,-4.0096,-.7595;2.0328,1.8014,.5193;2.3482,1.7179,-1.9343;3.8915,1.9598,-1.0983;3.4873,.363,-1.7579;-.1091,1.291,1.7672;-.2401,.1662,-2.374;-2.4671,1.2861,-2.5977;-.7224,-1.5538,1.2844;.9979,-3.1026,-2.334;-2.5936,-3.1542,1.0836;-.9052,-4.6772,-2.5636;-2.704,-4.7042,-.8527;3.4096,-.5501,2.7604; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization flamprop-m CONF12 octanol EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,2.7274,2.0452;-3.6972,2.5105,-.6883;2.5808,-1.7598,-.508;2.7469,-.2239,2.1282;4.5827,.4076,.993;1.2275,.0165,-.1408;2.4056,.8878,.0469;-.0441,.6585,-.2908;1.4362,-1.3109,-.4057;3.0807,1.2505,-1.2725;.2476,-2.2135,-.5254;3.3789,.3102,1.0707;-.6139,1.2992,.8095;-.6955,.6581,-1.524;-1.8447,1.9286,.6745;-1.9347,1.2766,-1.6546;-.7639,-2.2317,.4407;.2023,-3.1096,-1.5979;-2.4958,1.905,-.5567;-1.8179,-3.135,.3262;-.8651,-3.9955,-1.7213;-1.8763,-4.0096,-.7595;2.0328,1.8014,.5193;2.3482,1.7179,-1.9343;3.8915,1.9598,-1.0983;3.4873,.363,-1.7579;-.1091,1.291,1.7672;-.2401,.1662,-2.374;-2.4671,1.2861,-2.5977;-.7224,-1.5538,1.2844;.9979,-3.1026,-2.334;-2.5936,-3.1542,1.0836;-.9052,-4.6772,-2.5636;-2.704,-4.7042,-.8527;3.4096,-.5501,2.7604; Optimization flamprop-m CONF12 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/octanol/CONF12/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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7511 1.3517 1.2338 1.3428 0.9722 1.2102 1.4773 1.4324 1.3695 1.5259 1.5262 1.094 1.3949 1.3947 1.4973 1.0923 1.0912 1.0903 1.3989 1.3982 1.3889 1.0827 1.3911 1.0825 1.3929 1.3839 1.0831 1.3928 1.0831 1.3926 1.084 1.3954 1.0843 1.3956 1.0843 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 108.9518 117.1869 118.3406 123.3296 112.5301 111.7519 106.0028 112.8206 109.0036 104.1112 119.0691 120.4749 120.4507 120.6701 120.6955 118.6066 109.2045 110.194 110.8842 108.4716 109.1909 108.8519 121.7744 118.2561 119.8657 123.4189 112.252 124.1134 119.5653 120.256 120.1694 119.9285 119.862 120.2057 120.3786 120.1126 119.5031 119.251 121.5673 119.1793 119.9191 120.1436 119.9325 120.0314 119.5315 120.435 119.6019 119.1092 121.2885 120.1457 119.6968 120.1574 120.0485 119.8086 120.1421 119.9654 120.0147 120.0188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -3.3363 -178.1904 -91.4359 140.4231 27.6236 76.7603 -51.3807 -164.1803 -69.8833 109.2918 122.5607 -58.2642 -1.2726 176.8212 166.1486 -15.7576 56.1847 175.2363 -64.1776 -176.2378 -57.1862 63.3999 -61.1078 57.9438 178.5299 -40.8568 144.3311 -168.8428 16.3451 73.1194 -101.6927 179.8025 -1.2989 0.6272 179.5258 179.5281 0.2436 -1.3082 179.4073 128.4512 -47.837 -49.6421 134.0697 -176.7149 2.4803 -0.4853 178.71 177.9579 -2.5729 1.5966 -178.9342 179.4661 0.3286 0.5665 -178.571 1.0159 -179.5548 -179.7021 -0.2728 0.4897 -179.7577 179.6295 -0.6178 179.6956 -0.0582 0.2526 -179.5013 -0.8545 179.2543 179.9486 0.0573 -1.3681 178.9544 179.1676 -0.5099 1.0862 -179.2875 -179.023 0.6033 0.0277 -179.5986 179.7041 0.0778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00267 0.00341 0.00476 0.00736 0.01202 0.01467 0.01585 0.01717 0.01766 0.01773 0.01793 0.01837 0.01866 0.02150 0.02228 0.02301 0.02403 0.02477 0.02558 0.02654 0.02735 0.02801 0.02853 0.02879 0.03029 0.03169 0.04157 0.04457 0.04535 0.05005 0.05425 0.06112 0.06332 0.10742 0.10815 0.11423 0.11500 0.11913 0.12150 0.12193 0.12395 0.12650 0.13995 0.15124 0.15609 0.15730 0.17175 0.17860 0.17972 0.18564 0.18977 0.19202 0.19348 0.19366 0.19666 0.20459 0.20784 0.22123 0.22757 0.23189 0.23820 0.25245 0.25686 0.26961 0.28579 0.30316 0.31282 0.33166 0.33399 0.33793 0.34152 0.34686 0.34845 0.35465 0.35515 0.35739 0.35774 0.35844 0.36140 0.36192 0.36256 0.36468 0.38810 0.39818 0.40574 0.41056 0.41982 0.42585 0.45228 0.46059 0.46208 0.47002 0.47059 0.50213 0.50370 0.50746 0.51679 0.74545 0.83365 Angle between quadratic step and forces= 75.70 degrees. 1 2 0.00045884 0.00000012 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.30909 2.55440 2.33147 2.53744 1.83717 2.28701 2.79169 2.70678 2.58803 2.88348 2.88403 2.06732 2.63607 2.63553 2.82951 2.06407 2.06210 2.06030 2.64358 2.64229 2.62471 2.04596 2.62877 2.04572 2.63223 2.61516 2.04671 2.63194 2.04674 2.63161 2.04847 2.63693 2.04906 2.63732 2.04910 2.04940 1.90157 2.04530 2.06543 2.15251 1.96402 1.95044 1.85010 1.96909 1.90247 1.81708 2.07815 2.10268 2.10226 2.10609 2.10653 2.07008 1.90598 1.92325 1.93529 1.89319 1.90574 1.89982 2.12536 2.06396 2.09205 2.15407 1.95917 2.16619 2.08681 2.09886 2.09735 2.09315 2.09199 2.09799 2.10100 2.09636 2.08572 2.08132 2.12175 2.08007 2.09298 2.09690 2.09322 2.09494 2.08622 2.10199 2.08745 2.07885 2.11688 2.09694 2.08910 2.09714 2.09524 2.09105 2.09688 2.09379 2.09465 2.09472 -0.05823 -3.11001 -1.59586 2.45085 0.48212 1.33972 -0.89676 -2.86549 -1.21969 1.90750 2.13909 -1.01690 -0.02221 3.08611 2.89984 -0.27502 0.98061 3.05845 -1.12011 -3.07593 -0.99809 1.10654 -1.06653 1.01131 3.11593 -0.71309 2.51905 -2.94686 0.28528 1.27617 -1.77487 3.13815 -0.02267 0.01095 3.13332 3.13336 0.00425 -0.02283 3.13125 2.24190 -0.83491 -0.86642 2.33996 -3.08426 0.04329 -0.00847 3.11908 3.10595 -0.04491 0.02787 -3.12299 3.13227 0.00574 0.00989 -3.11665 0.01773 -3.13382 -3.13639 -0.00476 0.00855 -3.13736 3.13513 -0.01078 3.13628 -0.00102 0.00441 -3.13289 -0.01491 3.12858 3.14070 0.00100 -0.02388 3.12334 3.12706 -0.00890 0.01896 -3.12916 -3.12454 0.01053 0.00048 -3.13459 3.13643 0.00136 0.00003 0.00003 -0.00003 -0.00006 0.00000 0.00004 -0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00007 -0.00005 -0.00020 0.00001 0.00009 -0.00003 -0.00007 0.00012 0.00008 -0.00006 -0.00000 0.00007 -0.00002 -0.00007 -0.00001 -0.00002 -0.00003 0.00003 -0.00000 -0.00005 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00005 0.00008 -0.00005 0.00001 0.00007 0.00006 -0.00000 0.00001 -0.00017 0.00002 0.00003 -0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00007 -0.00007 0.00004 -0.00000 0.00002 0.00007 -0.00003 0.00004 -0.00001 -0.00001 0.00015 -0.00014 -0.00006 0.00001 0.00005 0.00004 -0.00001 -0.00004 -0.00005 -0.00005 0.00009 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00003 -0.00000 -0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00008 -0.00029 -0.00041 -0.00046 -0.00006 -0.00018 -0.00023 0.00067 0.00062 0.00043 0.00039 -0.00026 -0.00037 -0.00000 -0.00011 -0.00070 -0.00079 -0.00071 -0.00055 -0.00064 -0.00057 -0.00063 -0.00072 -0.00064 0.00061 0.00056 0.00046 0.00041 0.00064 0.00059 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00007 -0.00006 -0.00011 0.00012 0.00020 0.00023 0.00031 0.00007 0.00003 -0.00001 -0.00004 -0.00006 -0.00008 0.00002 0.00000 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00002 0.00009 0.00004 0.00002 -0.00002 -0.00000 -0.00005 -0.00003 0.00002 0.00002 0.00007 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00001 0.00000 -0.00000 0.00019 0.00007 -0.00005 -0.00020 0.00001 0.00009 -0.00003 -0.00007 0.00012 0.00008 -0.00006 -0.00000 0.00007 -0.00002 -0.00007 -0.00001 -0.00002 -0.00003 0.00003 -0.00000 -0.00005 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00005 0.00008 -0.00005 0.00001 0.00007 0.00006 -0.00000 0.00001 -0.00017 0.00002 0.00003 -0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00007 -0.00007 0.00004 -0.00000 0.00002 0.00007 -0.00003 0.00004 -0.00001 -0.00001 0.00015 -0.00014 -0.00006 0.00001 0.00005 0.00004 -0.00001 -0.00004 -0.00005 -0.00005 0.00009 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00003 -0.00000 -0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00008 -0.00029 -0.00041 -0.00046 -0.00006 -0.00018 -0.00023 0.00067 0.00062 0.00043 0.00039 -0.00026 -0.00037 -0.00000 -0.00011 -0.00070 -0.00079 -0.00071 -0.00055 -0.00064 -0.00057 -0.00063 -0.00072 -0.00064 0.00061 0.00056 0.00046 0.00041 0.00064 0.00059 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00007 -0.00006 -0.00011 0.00012 0.00020 0.00023 0.00031 0.00007 0.00003 -0.00001 -0.00004 -0.00006 -0.00008 0.00002 0.00000 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00002 0.00009 0.00004 0.00002 -0.00002 -0.00000 -0.00005 -0.00003 0.00002 0.00002 0.00007 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00001 0.00000 -0.00000 3.30927 2.55447 2.33142 2.53724 1.83717 2.28711 2.79166 2.70671 2.58815 2.88356 2.88397 2.06732 2.63614 2.63552 2.82944 2.06406 2.06207 2.06027 2.64361 2.64228 2.62466 2.04595 2.62880 2.04571 2.63218 2.61514 2.04672 2.63191 2.04673 2.63162 2.04846 2.63694 2.04906 2.63729 2.04910 2.04940 1.90162 2.04538 2.06539 2.15252 1.96409 1.95050 1.85009 1.96910 1.90230 1.81710 2.07818 2.10268 2.10223 2.10607 2.10653 2.07010 1.90591 1.92318 1.93534 1.89319 1.90576 1.89990 2.12533 2.06399 2.09204 2.15406 1.95932 2.16605 2.08675 2.09887 2.09740 2.09319 2.09198 2.09795 2.10096 2.09631 2.08582 2.08130 2.12177 2.08008 2.09298 2.09689 2.09323 2.09494 2.08619 2.10201 2.08747 2.07885 2.11686 2.09694 2.08914 2.09711 2.09524 2.09107 2.09686 2.09380 2.09464 2.09473 -0.05827 -3.11009 -1.59615 2.45043 0.48166 1.33966 -0.89695 -2.86571 -1.21903 1.90813 2.13952 -1.01651 -0.02247 3.08575 2.89984 -0.27514 0.97991 3.05766 -1.12082 -3.07648 -0.99873 1.10597 -1.06716 1.01059 3.11529 -0.71248 2.51961 -2.94641 0.28568 1.27682 -1.77428 3.13813 -0.02270 0.01097 3.13332 3.13334 0.00418 -0.02289 3.13114 2.24201 -0.83472 -0.86619 2.34026 -3.08419 0.04332 -0.00848 3.11903 3.10589 -0.04498 0.02788 -3.12299 3.13228 0.00576 0.00991 -3.11661 0.01777 -3.13384 -3.13630 -0.00472 0.00856 -3.13739 3.13512 -0.01083 3.13625 -0.00100 0.00443 -3.13282 -0.01492 3.12856 3.14073 0.00102 -0.02389 3.12332 3.12707 -0.00891 0.01897 -3.12913 -3.12452 0.01056 0.00048 -3.13460 3.13643 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.001962 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.938908e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 592 A 570 A 570 913 592 83 83 1925.7904087871 35 35 35 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 -0.0409995511 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.958717 0.000000 7.304019 7.594801 0.000000 6.095572 7.545610 3.055586 0.000000 7.607758 8.706647 3.310339 2.248928 0.000000 5.164246 5.547262 2.263083 2.741347 3.563157 0.000000 5.682610 6.357460 2.710840 2.384157 2.421896 1.477301 0.000000 4.024675 4.114934 3.575699 3.797431 4.808203 1.432365 2.483485 0.000000 6.204156 6.405790 1.233760 3.052937 3.848393 1.369527 2.445179 2.466366 0.000000 6.730444 6.918705 3.145872 3.721605 2.845885 2.497630 1.525872 3.328466 3.164914 0.000000 6.248963 6.156632 2.377000 4.153036 5.288623 2.466003 3.821403 2.896345 1.497310 4.537021 0.000000 6.509371 7.616217 2.722889 1.342756 1.210235 2.486495 1.526164 3.700314 2.929454 2.542409 4.326907 0.000000 2.730461 3.635534 4.615158 3.918441 5.275759 2.437036 3.141340 1.394949 3.534424 4.241130 3.855358 4.121791 0.000000 4.538131 3.624847 4.196792 5.095834 5.853043 2.454189 3.483905 1.394665 3.109968 3.830692 3.183253 4.843022 2.421344 0.000000 1.751093 2.372243 5.881128 5.275365 6.612590 3.709318 4.420596 2.405622 4.735520 5.339458 4.793219 5.482912 1.388938 2.787123 0.000000 4.027018 2.358464 5.560960 6.203122 7.088126 3.725434 4.678065 2.411661 4.429194 5.030006 4.268316 6.049435 2.795796 1.391085 2.420241 0.000000 5.521458 5.689217 3.508574 4.382399 5.988135 3.059128 4.464581 3.067040 2.530785 5.462831 1.398921 4.901155 3.553324 3.495156 4.304786 4.250809 0.000000 7.424033 6.900620 2.943998 5.356000 6.186403 3.598132 4.851745 3.995966 2.485815 5.234697 1.398238 5.376540 5.089142 3.873932 5.893846 4.879443 2.420769 0.000000 2.730194 1.351732 6.261431 6.263168 7.399284 4.195535 5.042093 2.763208 5.081884 5.660245 4.948729 6.301145 2.403103 2.394076 1.392915 1.383883 4.594232 5.788830 0.000000 6.157290 6.035933 4.683508 5.706093 7.345888 4.407254 5.839393 4.232908 3.801552 6.766430 2.416683 6.279330 4.620114 4.366987 5.075665 4.837284 1.392761 2.789899 5.161489 0.000000 7.895826 7.170423 4.283057 6.487751 7.512208 4.792978 6.137641 4.937578 3.772776 6.579618 2.417309 6.659247 5.873817 4.660849 6.464839 5.379901 2.792023 1.392587 6.231491 2.416668 0.000000 7.331916 6.769958 4.999087 6.636697 8.018878 5.121118 6.555154 5.036668 4.287318 7.245993 2.791347 7.044706 5.677974 4.875087 6.109027 5.361789 2.416394 2.415239 5.950470 1.395406 1.395609 0.000000 4.951576 5.898594 3.746757 2.683393 2.944390 2.066468 1.093978 2.505210 3.301214 2.147602 4.516471 2.083284 2.709489 3.595269 3.882628 4.554327 4.908579 5.652564 4.655801 6.263630 6.857265 7.119326 0.000000 6.418807 6.223125 3.766059 4.520400 3.908864 2.714368 2.148900 3.089763 3.513160 1.092259 4.674842 3.474819 4.059290 3.248984 4.942703 4.314661 5.561122 5.293718 5.039587 6.783575 6.558486 7.213295 2.475211 0.000000 7.240661 7.619623 3.987722 4.060672 2.694585 3.433692 2.160692 4.223051 4.147963 1.091216 5.569832 2.772845 4.937033 4.787079 6.003897 5.892390 6.450607 6.289574 6.410425 7.783482 7.647124 8.307600 2.469090 1.771736 0.000000 7.545732 7.574480 2.624925 3.999332 2.961296 2.800360 2.168651 3.835444 2.972790 1.090265 4.318955 2.831166 4.928286 4.199769 6.066111 5.499429 5.444227 4.782888 6.294343 6.687610 6.159633 6.991780 3.061115 1.778936 1.774338 0.000000 2.876602 4.515637 4.660489 3.253043 4.836674 2.655479 3.073402 2.154071 3.725521 4.406449 4.203061 3.689685 1.082676 3.402483 2.147743 3.878357 3.820757 5.548566 3.387299 4.958440 6.378751 6.132247 2.530943 4.463445 4.966223 5.120775 0.000000 5.620670 4.504283 3.892181 5.417114 5.886855 2.676504 3.658099 2.149532 2.977601 3.662952 3.052557 4.998446 3.399739 1.082548 3.869638 2.149953 3.734569 3.395414 3.378546 4.547293 4.258605 4.766628 4.026354 3.049734 4.681319 3.783160 4.293320 0.000000 4.862884 2.580276 6.255062 7.197273 7.960221 4.615017 5.558413 3.403875 5.175419 5.704024 4.889904 6.970350 3.878573 2.164631 3.392235 1.083075 4.950522 5.239034 2.133001 5.340067 5.588301 5.636679 5.498205 4.879963 6.567626 6.083819 4.961125 2.502747 0.000000 4.730767 5.409223 3.763859 3.810164 5.663642 2.880848 4.156634 2.799302 2.752292 5.372739 2.156799 4.510133 2.894377 3.575047 3.709335 4.256622 1.083087 3.403402 4.300978 2.149014 3.875087 3.397074 4.408462 5.522115 6.269870 5.536424 2.950009 4.071281 5.116633 0.000000 8.124623 7.500578 2.764536 5.590847 6.020023 3.819851 4.855249 4.405223 2.668449 4.941048 2.150420 5.376590 5.644048 4.203166 6.514922 5.314060 3.400262 1.084002 6.359347 3.873816 2.154932 3.400469 5.767260 5.021954 5.960446 4.305667 6.111422 3.495554 5.597886 4.295505 0.000000 5.959693 6.037089 5.590330 6.180579 8.012128 5.113987 6.511868 4.788076 4.674908 7.559795 3.397935 6.904565 4.881347 4.993602 5.154002 5.250125 2.147524 3.874127 5.319403 1.084318 3.400368 2.154799 6.802957 7.567487 8.542235 7.577731 5.138117 5.340273 5.769206 2.470383 4.957982 0.000000 8.882163 7.935621 4.988851 7.428555 8.283807 5.696369 6.981784 5.863128 4.633638 7.258922 3.398879 7.512344 6.868755 5.439663 7.416483 6.110137 3.876354 2.148575 7.062806 3.400297 1.084337 2.154836 7.752948 7.202636 8.318929 6.733980 7.416823 4.892444 6.164494 4.959423 2.480750 4.297872 0.000000 7.977427 7.284548 6.059471 7.659752 9.090270 6.184480 7.628075 6.012396 5.371717 8.312491 3.875834 8.114487 6.570547 5.765306 6.860374 6.083145 3.398495 3.397697 6.619108 2.153432 2.153658 1.084494 8.163472 8.242459 9.379185 8.051574 7.038450 5.666139 6.243722 4.291672 4.296969 2.482651 2.482661 0.000000 6.870167 8.471526 3.582310 0.972188 2.327483 3.674161 3.230866 4.764325 3.807522 4.428854 4.854099 1.896329 4.838852 6.055416 6.172701 7.168688 5.062324 5.986035 7.204454 6.319295 7.087280 7.231825 3.528146 5.320799 4.628336 4.610295 4.093571 6.340020 8.161882 4.501064 6.187431 6.755107 7.999711 8.227205 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8524,-1.4836,-1.3442;-4.4533,.139,1.0558;3.0949,.1446,.2157;2.2063,-1.99,-1.7819;3.5122,-3.095,-.322;.9807,-.6604,.2784;1.4971,-2.0276,.494;-.4206,-.4497,.4867;1.8827,.3608,.1389;1.9812,-2.251,1.9237;1.3685,1.7367,-.1517;2.5419,-2.4089,-.5511;-1.3306,-1.0038,-.4138;-.8701,.2845,1.5841;-2.692,-.8094,-.2193;-2.2332,.4905,1.77;.4464,1.9775,-1.1758;1.8927,2.8073,.5791;-3.1291,-.0577,.8689;.0458,3.2813,-1.4575;1.4722,4.1073,.3098;.5486,4.3461,-.7088;.6595,-2.7017,.2921;1.1688,-2.0243,2.6177;2.2748,-3.2927,2.0635;2.8346,-1.6112,2.1495;-.978,-1.5667,-1.2688;-.1559,.7022,2.2822;-2.611,1.0623,2.6087;.0533,1.1535,-1.7586;2.6199,2.616,1.3599;-.6599,3.4649,-2.26;1.8684,4.9331,.8902;.2264,5.3593,-.9224;2.8873,-2.282,-2.4114; 0.2930592 0.2159601 0.1522525 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= 570 RedAO= T EigKep= 1.25D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 8.42D-07 NBFU= 568 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= 587 587 587 587 587 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.38679952928 -1458.38679953 1 1.453304226944e+03 -7.277277653291e+03 2.439835528888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10809 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= 820000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.03D-14 1.00D-09 XBig12= 2.55D+02 5.48D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.03D-14 1.00D-09 XBig12= 5.23D+01 7.71D-01. 105 vectors produced by pass 2 Test12= 4.03D-14 1.00D-09 XBig12= 4.09D-01 7.87D-02. 105 vectors produced by pass 3 Test12= 4.03D-14 1.00D-09 XBig12= 1.78D-03 4.40D-03. 105 vectors produced by pass 4 Test12= 4.03D-14 1.00D-09 XBig12= 4.79D-06 1.70D-04. 99 vectors produced by pass 5 Test12= 4.03D-14 1.00D-09 XBig12= 9.96D-09 8.04D-06. 51 vectors produced by pass 6 Test12= 4.03D-14 1.00D-09 XBig12= 1.76D-11 3.20D-07. 3 vectors produced by pass 7 Test12= 4.03D-14 1.00D-09 XBig12= 2.66D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 678 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.256 -5.524 295.609 34.312 20.873 257.112 363.290 -8.701 321.759 46.282 32.188 300.465 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37235.300S Thu Jun 1 04:46:12 2023 -101.57164 -24.71060 -19.17894 -19.12833 -19.11040 -14.36822 -10.32232 -10.29401 -10.28351 -10.25794 -10.23775 -10.23766 -10.20430 -10.19997 -10.19866 -10.19617 -10.18574 -10.18468 -10.18261 -10.18131 -10.18115 -10.16377 -9.48607 -7.25086 -7.24087 -7.24041 -1.24992 -1.12363 -1.06232 -1.03536 -0.96858 -0.91045 -0.86973 -0.85807 -0.80047 -0.77796 -0.76316 -0.75747 -0.75114 -0.68850 -0.66525 -0.64978 -0.63408 -0.61842 -0.60674 -0.57141 -0.56717 -0.55463 -0.53198 -0.52671 -0.50673 -0.50334 -0.49329 -0.48028 -0.47106 -0.46918 -0.45735 -0.45272 -0.44880 -0.44579 -0.44044 -0.43158 -0.42988 -0.42086 -0.41557 -0.40587 -0.39452 -0.38345 -0.37967 -0.37425 -0.37145 -0.36528 -0.35646 -0.35139 -0.34014 -0.33437 -0.30852 -0.29369 -0.28253 -0.27299 -0.26823 -0.26416 -0.24881 -0.05350 -0.03803 -0.03257 -0.02014 -0.01354 -0.00799 0.00176 0.01207 0.01593 0.01790 0.01954 0.03281 0.03445 0.03718 0.04331 0.04802 0.05377 0.05843 0.05934 0.06163 0.06487 0.07060 0.07636 0.07899 0.07979 0.08899 0.09249 0.09812 0.10047 0.10178 0.10483 0.10567 0.11313 0.11632 0.12147 0.12507 0.12964 0.13311 0.13356 0.13890 0.14250 0.14347 0.14905 0.14936 0.15605 0.15823 0.16119 0.16726 0.16990 0.17266 0.17380 0.17622 0.18030 0.18145 0.18617 0.18794 0.19094 0.19401 0.19514 0.20101 0.20273 0.20742 0.20933 0.21115 0.21328 0.21422 0.21740 0.22138 0.22561 0.22967 0.23381 0.23695 0.23965 0.24315 0.24624 0.24926 0.25229 0.25379 0.25798 0.26136 0.26584 0.26805 0.26922 0.27441 0.27544 0.27853 0.28126 0.28326 0.29142 0.29668 0.29952 0.29984 0.30193 0.30623 0.31610 0.31868 0.31965 0.32191 0.32359 0.33009 0.33159 0.33870 0.34226 0.34784 0.34869 0.34977 0.35344 0.35974 0.36337 0.37055 0.37344 0.38210 0.38577 0.39118 0.39931 0.40581 0.40846 0.41652 0.42658 0.43534 0.44193 0.44915 0.45543 0.46224 0.47227 0.47690 0.47738 0.48753 0.49191 0.50326 0.51530 0.52237 0.52846 0.54112 0.54677 0.54781 0.55367 0.55551 0.56249 0.56668 0.57584 0.57989 0.58682 0.59176 0.60086 0.60306 0.61101 0.61467 0.61715 0.62855 0.63349 0.63961 0.64399 0.65081 0.65276 0.66257 0.66966 0.68031 0.68288 0.68403 0.69547 0.70443 0.70668 0.70943 0.71095 0.72004 0.72263 0.72906 0.73732 0.73797 0.74425 0.75815 0.76093 0.76269 0.76841 0.77519 0.77865 0.79014 0.79675 0.80549 0.81033 0.81824 0.82349 0.83374 0.83983 0.84883 0.85076 0.85869 0.85980 0.86793 0.87317 0.88414 0.89732 0.90602 0.91023 0.91297 0.91986 0.93313 0.94134 0.94895 0.95391 0.96343 0.96860 0.97660 0.99899 1.00795 1.01223 1.01707 1.02703 1.04729 1.05168 1.05903 1.06498 1.07872 1.08723 1.09533 1.10337 1.11946 1.13313 1.14414 1.15289 1.15364 1.15966 1.16451 1.16898 1.18654 1.20300 1.21460 1.22417 1.22668 1.22954 1.24874 1.25558 1.27750 1.28494 1.28829 1.30216 1.31270 1.31833 1.34271 1.35769 1.36744 1.38223 1.40390 1.42749 1.43916 1.44566 1.46330 1.48415 1.49628 1.49994 1.50791 1.51578 1.51824 1.52659 1.53246 1.53658 1.54988 1.55441 1.56405 1.56836 1.57314 1.57625 1.57995 1.58627 1.59718 1.60552 1.60679 1.62290 1.62601 1.64190 1.64452 1.66376 1.66666 1.67567 1.68634 1.68950 1.70218 1.70407 1.73135 1.74123 1.74779 1.76843 1.78007 1.79328 1.79551 1.80705 1.81371 1.83093 1.83590 1.83967 1.85165 1.86573 1.86918 1.89265 1.89965 1.91026 1.91931 1.92720 1.93525 1.93572 1.95116 1.96120 1.96557 1.96722 1.98079 1.98723 1.99652 2.01350 2.02248 2.04093 2.04646 2.05575 2.06885 2.07327 2.07794 2.09377 2.10172 2.11228 2.14004 2.14827 2.16366 2.18762 2.20462 2.21974 2.23250 2.24775 2.27577 2.28351 2.30035 2.31925 2.34248 2.35489 2.35954 2.38840 2.40492 2.41206 2.41997 2.43552 2.44868 2.46612 2.48500 2.52480 2.53634 2.55056 2.57148 2.57407 2.59042 2.60360 2.60721 2.62005 2.63653 2.64790 2.66961 2.68307 2.69257 2.69567 2.69867 2.71813 2.73398 2.74048 2.74346 2.75025 2.76887 2.77624 2.78989 2.79755 2.80473 2.81064 2.82151 2.82487 2.84020 2.84743 2.85431 2.86114 2.87143 2.87619 2.88244 2.90320 2.90760 2.91757 2.93172 2.94708 2.95858 2.95961 2.97687 2.98199 2.99980 3.01829 3.04166 3.05852 3.08233 3.10951 3.11764 3.13467 3.16646 3.17736 3.20199 3.20983 3.23227 3.24115 3.25168 3.32993 3.33705 3.35696 3.37780 3.38574 3.39747 3.41865 3.45202 3.50192 3.53479 3.54209 3.57292 3.59227 3.60930 3.64113 3.65049 3.67903 3.71323 3.73604 3.76988 3.79956 3.81924 3.82704 3.86206 3.88324 3.91912 3.96697 3.98168 3.99851 4.03474 4.06504 4.07648 4.09230 4.09920 4.15053 4.15842 4.16538 4.16817 4.30162 4.31139 4.84161 4.84815 4.84956 4.89403 5.03682 5.04496 5.06882 5.14723 5.17695 5.29241 5.43988 5.61739 5.80196 5.86646 6.32489 6.43545 6.72279 9.78879 23.54359 23.64666 23.79124 23.84995 23.88951 23.91242 23.93302 23.96345 23.98730 24.01013 24.03183 24.07358 24.07817 24.09631 24.16226 24.18990 25.84597 26.15360 26.67683 35.59791 49.88205 50.02187 50.03336 66.78642 215.78447 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.366596 -0.177489 -0.306824 -0.231276 -0.366657 0.702676 -0.075712 -0.295107 -0.580956 -0.559918 0.998515 0.235726 -1.075454 -0.354600 1.230092 -0.051495 -0.436075 0.014576 -0.677059 -0.383792 -0.357328 -0.122228 0.238391 0.164800 0.177808 0.195482 0.191596 0.180955 0.182791 0.171629 0.163665 0.162824 0.163616 0.163990 0.346241 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl F O O O N C C C C C C C C C C C C C C C C 0.366596 -0.177489 -0.306824 0.114965 -0.366657 0.702676 0.162679 -0.295107 -0.580956 -0.021828 0.998515 0.235726 -0.883857 -0.173645 1.230092 0.131296 -0.264446 0.178241 -0.677059 -0.220968 -0.193712 0.041762 0.00000 -1.39496862e+00 8.53420947e-01 2.17441789e-01 3.18256176e+02 -5.52424975e+00 2.95608880e+02 3.43116102e+01 2.08727997e+01 2.57111950e+02 -5.1217 0.0003 0.0022 0.0022 6.7490 9.0551 30.5113 37.0772 43.1940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2038 36.7988 43.1140 47.6503 57.8698 78.3209 108.9342 123.3137 143.8500 165.8527 204.1614 212.3602 217.4588 222.7618 238.1771 269.7288 318.8629 328.5746 369.1237 390.2996 414.2191 421.0391 443.4300 461.3394 463.9935 511.9945 535.2580 558.3882 578.3243 609.5909 629.9203 642.4653 648.4259 688.4930 709.5641 721.1778 726.8867 740.2019 754.3573 804.9640 826.4948 842.2026 857.7422 864.1979 902.1131 919.0140 951.5191 976.2338 999.7235 1014.5098 1015.6013 1017.7897 1040.6433 1055.5717 1068.6171 1106.3872 1109.0637 1121.2063 1155.7053 1177.8916 1182.3498 1189.4905 1203.2934 1234.4662 1275.6426 1299.0775 1313.4539 1318.0088 1324.6722 1338.3754 1353.9173 1371.9860 1408.9686 1416.4863 1443.7722 1471.2789 1480.3390 1490.9556 1515.5575 1521.5392 1612.9324 1621.4344 1628.1331 1638.4517 1648.4058 1754.8534 3048.4158 3066.5884 3117.6393 3134.5895 3166.8961 3175.5326 3183.9275 3191.9148 3198.1381 3199.4015 3202.9552 3210.4178 3726.5039 7.1726 6.5037 6.0848 6.5070 4.9869 9.6642 5.4028 8.1335 5.8838 5.5051 5.8973 7.5219 3.3126 5.5388 1.2509 8.2039 4.3214 8.1723 6.6415 6.8231 2.9234 5.6677 4.9168 3.2251 5.0366 5.6303 4.0733 5.1610 3.4578 1.5568 6.3752 5.3638 3.7498 5.3848 1.9596 4.9310 3.4050 3.3518 4.1650 3.2980 2.8563 1.8051 3.3634 1.2480 1.7993 2.2347 1.4560 1.3468 1.3759 4.6127 1.7487 2.5176 2.5669 2.0775 3.1340 1.6087 2.6844 1.8468 1.3011 2.4573 1.1105 3.9187 1.1345 2.2548 1.7387 2.4072 3.6237 2.1544 4.1836 2.6986 1.4913 2.2722 1.2706 2.4125 2.5470 2.2210 1.0471 1.0772 2.9997 2.2548 6.0567 7.4501 7.1045 5.5403 9.2257 10.4329 1.0354 1.0828 1.1025 1.1036 1.0867 1.0891 1.0929 1.0964 1.0902 1.0952 1.0932 1.0964 1.0650 0.0039 0.0052 0.0067 0.0087 0.0098 0.0349 0.0378 0.0729 0.0717 0.0892 0.1448 0.1999 0.0923 0.1619 0.0418 0.3517 0.2589 0.5198 0.5332 0.6124 0.2955 0.5920 0.5696 0.4044 0.6389 0.8696 0.6876 0.9481 0.6814 0.3408 1.4904 1.3044 0.9289 1.5039 0.5813 1.5110 1.0600 1.0820 1.3964 1.2591 1.1496 0.7544 1.4579 0.5491 0.8627 1.1120 0.7767 0.7562 0.8102 2.7972 1.0627 1.5365 1.6378 1.3639 2.1086 1.1602 1.9454 1.3679 1.0239 2.0087 0.9147 3.2668 0.9678 2.0245 1.6670 2.3935 3.6833 2.2051 4.3253 2.8480 1.6106 2.5200 1.4862 2.8519 3.1281 2.8326 1.3520 1.4108 4.0594 3.0756 9.2836 11.5402 11.0959 8.7629 14.7698 18.9294 5.6692 5.9993 6.3136 6.3888 6.4212 6.4705 6.5274 6.5812 6.5699 6.6053 6.6076 6.6581 8.7134 1.7395 1.9240 0.5175 1.3237 0.1291 2.7428 2.2415 5.7161 3.3502 1.5167 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/ #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 flamprop-m CONF12 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 592 A 570 A 570 913 592 83 83 1925.7904087871 35 35 35 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 -0.0409995511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.958717 0.000000 7.304019 7.594801 0.000000 6.095572 7.545610 3.055586 0.000000 7.607758 8.706647 3.310339 2.248928 0.000000 5.164246 5.547262 2.263083 2.741347 3.563157 0.000000 5.682610 6.357460 2.710840 2.384157 2.421896 1.477301 0.000000 4.024675 4.114934 3.575699 3.797431 4.808203 1.432365 2.483485 0.000000 6.204156 6.405790 1.233760 3.052937 3.848393 1.369527 2.445179 2.466366 0.000000 6.730444 6.918705 3.145872 3.721605 2.845885 2.497630 1.525872 3.328466 3.164914 0.000000 6.248963 6.156632 2.377000 4.153036 5.288623 2.466003 3.821403 2.896345 1.497310 4.537021 0.000000 6.509371 7.616217 2.722889 1.342756 1.210235 2.486495 1.526164 3.700314 2.929454 2.542409 4.326907 0.000000 2.730461 3.635534 4.615158 3.918441 5.275759 2.437036 3.141340 1.394949 3.534424 4.241130 3.855358 4.121791 0.000000 4.538131 3.624847 4.196792 5.095834 5.853043 2.454189 3.483905 1.394665 3.109968 3.830692 3.183253 4.843022 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5.409223 3.763859 3.810164 5.663642 2.880848 4.156634 2.799302 2.752292 5.372739 2.156799 4.510133 2.894377 3.575047 3.709335 4.256622 1.083087 3.403402 4.300978 2.149014 3.875087 3.397074 4.408462 5.522115 6.269870 5.536424 2.950009 4.071281 5.116633 0.000000 8.124623 7.500578 2.764536 5.590847 6.020023 3.819851 4.855249 4.405223 2.668449 4.941048 2.150420 5.376590 5.644048 4.203166 6.514922 5.314060 3.400262 1.084002 6.359347 3.873816 2.154932 3.400469 5.767260 5.021954 5.960446 4.305667 6.111422 3.495554 5.597886 4.295505 0.000000 5.959693 6.037089 5.590330 6.180579 8.012128 5.113987 6.511868 4.788076 4.674908 7.559795 3.397935 6.904565 4.881347 4.993602 5.154002 5.250125 2.147524 3.874127 5.319403 1.084318 3.400368 2.154799 6.802957 7.567487 8.542235 7.577731 5.138117 5.340273 5.769206 2.470383 4.957982 0.000000 8.882163 7.935621 4.988851 7.428555 8.283807 5.696369 6.981784 5.863128 4.633638 7.258922 3.398879 7.512344 6.868755 5.439663 7.416483 6.110137 3.876354 2.148575 7.062806 3.400297 1.084337 2.154836 7.752948 7.202636 8.318929 6.733980 7.416823 4.892444 6.164494 4.959423 2.480750 4.297872 0.000000 7.977427 7.284548 6.059471 7.659752 9.090270 6.184480 7.628075 6.012396 5.371717 8.312491 3.875834 8.114487 6.570547 5.765306 6.860374 6.083145 3.398495 3.397697 6.619108 2.153432 2.153658 1.084494 8.163472 8.242459 9.379185 8.051574 7.038450 5.666139 6.243722 4.291672 4.296969 2.482651 2.482661 0.000000 6.870167 8.471526 3.582310 0.972188 2.327483 3.674161 3.230866 4.764325 3.807522 4.428854 4.854099 1.896329 4.838852 6.055416 6.172701 7.168688 5.062324 5.986035 7.204454 6.319295 7.087280 7.231825 3.528146 5.320799 4.628336 4.610295 4.093571 6.340020 8.161882 4.501064 6.187431 6.755107 7.999711 8.227205 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8524,-1.4836,-1.3442;-4.4533,.139,1.0558;3.0949,.1446,.2157;2.2063,-1.99,-1.7819;3.5122,-3.095,-.322;.9807,-.6604,.2784;1.4971,-2.0276,.494;-.4206,-.4497,.4867;1.8827,.3608,.1389;1.9812,-2.251,1.9237;1.3685,1.7367,-.1517;2.5419,-2.4089,-.5511;-1.3306,-1.0038,-.4138;-.8701,.2845,1.5841;-2.692,-.8094,-.2193;-2.2332,.4905,1.77;.4464,1.9775,-1.1758;1.8927,2.8073,.5791;-3.1291,-.0577,.8689;.0458,3.2813,-1.4575;1.4722,4.1073,.3098;.5486,4.3461,-.7088;.6595,-2.7017,.2921;1.1688,-2.0243,2.6177;2.2748,-3.2927,2.0635;2.8346,-1.6112,2.1495;-.978,-1.5667,-1.2688;-.1559,.7022,2.2822;-2.611,1.0623,2.6087;.0533,1.1535,-1.7586;2.6199,2.616,1.3599;-.6599,3.4649,-2.26;1.8684,4.9331,.8902;.2264,5.3593,-.9224;2.8873,-2.282,-2.4114; 0.2930592 0.2159601 0.1522525 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= 570 RedAO= T EigKep= 1.25D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 8.42D-07 NBFU= 568 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= 587 587 587 587 587 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.38679952937 -1458.38679952941 -0.000000000043 -1458.38679953 2 1.453304227399e+03 -7.277277653828e+03 2.439835528970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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. PT520.600S Thu Jun 1 04:47:19 2023 -101.57164 -24.71060 -19.17894 -19.12833 -19.11040 -14.36822 -10.32232 -10.29401 -10.28351 -10.25794 -10.23775 -10.23766 -10.20430 -10.19997 -10.19866 -10.19617 -10.18574 -10.18468 -10.18261 -10.18131 -10.18115 -10.16377 -9.48607 -7.25086 -7.24087 -7.24041 -1.24992 -1.12363 -1.06232 -1.03536 -0.96858 -0.91045 -0.86973 -0.85807 -0.80047 -0.77796 -0.76316 -0.75747 -0.75114 -0.68850 -0.66525 -0.64978 -0.63408 -0.61842 -0.60674 -0.57141 -0.56717 -0.55463 -0.53198 -0.52671 -0.50673 -0.50334 -0.49329 -0.48028 -0.47106 -0.46918 -0.45735 -0.45272 -0.44880 -0.44579 -0.44044 -0.43158 -0.42988 -0.42086 -0.41557 -0.40587 -0.39452 -0.38345 -0.37967 -0.37425 -0.37145 -0.36528 -0.35646 -0.35139 -0.34014 -0.33437 -0.30852 -0.29369 -0.28253 -0.27299 -0.26823 -0.26416 -0.24881 -0.05350 -0.03803 -0.03257 -0.02014 -0.01354 -0.00799 0.00176 0.01207 0.01593 0.01790 0.01954 0.03281 0.03445 0.03718 0.04331 0.04802 0.05377 0.05843 0.05934 0.06163 0.06487 0.07060 0.07636 0.07899 0.07979 0.08899 0.09249 0.09812 0.10047 0.10178 0.10483 0.10567 0.11313 0.11632 0.12147 0.12507 0.12964 0.13311 0.13356 0.13890 0.14250 0.14347 0.14905 0.14936 0.15605 0.15823 0.16119 0.16726 0.16990 0.17266 0.17380 0.17622 0.18030 0.18145 0.18617 0.18794 0.19094 0.19401 0.19514 0.20101 0.20273 0.20742 0.20933 0.21115 0.21328 0.21422 0.21740 0.22138 0.22561 0.22967 0.23381 0.23695 0.23965 0.24315 0.24624 0.24926 0.25229 0.25379 0.25798 0.26136 0.26584 0.26805 0.26922 0.27441 0.27544 0.27853 0.28126 0.28326 0.29142 0.29668 0.29952 0.29984 0.30193 0.30623 0.31610 0.31868 0.31965 0.32191 0.32359 0.33009 0.33159 0.33870 0.34226 0.34784 0.34869 0.34977 0.35344 0.35974 0.36337 0.37055 0.37344 0.38210 0.38577 0.39118 0.39931 0.40581 0.40846 0.41652 0.42658 0.43534 0.44193 0.44915 0.45543 0.46224 0.47227 0.47690 0.47738 0.48753 0.49191 0.50326 0.51530 0.52237 0.52846 0.54112 0.54677 0.54781 0.55367 0.55551 0.56249 0.56668 0.57584 0.57989 0.58682 0.59176 0.60086 0.60306 0.61101 0.61467 0.61715 0.62855 0.63349 0.63961 0.64399 0.65081 0.65276 0.66257 0.66966 0.68031 0.68288 0.68403 0.69547 0.70443 0.70668 0.70943 0.71095 0.72004 0.72263 0.72906 0.73732 0.73797 0.74425 0.75815 0.76093 0.76269 0.76841 0.77519 0.77865 0.79014 0.79675 0.80549 0.81033 0.81824 0.82349 0.83374 0.83983 0.84883 0.85076 0.85869 0.85980 0.86793 0.87317 0.88414 0.89732 0.90602 0.91023 0.91297 0.91986 0.93313 0.94134 0.94895 0.95391 0.96343 0.96860 0.97660 0.99899 1.00795 1.01223 1.01707 1.02703 1.04729 1.05168 1.05903 1.06498 1.07872 1.08723 1.09533 1.10337 1.11946 1.13313 1.14414 1.15289 1.15364 1.15966 1.16451 1.16898 1.18654 1.20300 1.21460 1.22417 1.22668 1.22954 1.24874 1.25558 1.27750 1.28494 1.28829 1.30216 1.31270 1.31833 1.34271 1.35769 1.36744 1.38223 1.40390 1.42749 1.43916 1.44566 1.46330 1.48415 1.49628 1.49994 1.50791 1.51578 1.51824 1.52659 1.53246 1.53658 1.54988 1.55441 1.56405 1.56836 1.57314 1.57625 1.57995 1.58627 1.59718 1.60552 1.60679 1.62290 1.62601 1.64190 1.64452 1.66376 1.66666 1.67567 1.68634 1.68950 1.70218 1.70407 1.73135 1.74123 1.74779 1.76843 1.78007 1.79328 1.79551 1.80705 1.81371 1.83093 1.83590 1.83967 1.85165 1.86573 1.86918 1.89265 1.89965 1.91026 1.91931 1.92720 1.93525 1.93572 1.95116 1.96120 1.96557 1.96722 1.98079 1.98723 1.99652 2.01350 2.02248 2.04093 2.04646 2.05575 2.06885 2.07327 2.07794 2.09377 2.10172 2.11228 2.14004 2.14827 2.16366 2.18762 2.20462 2.21974 2.23250 2.24775 2.27577 2.28351 2.30035 2.31925 2.34248 2.35489 2.35954 2.38840 2.40492 2.41206 2.41997 2.43552 2.44868 2.46612 2.48500 2.52480 2.53634 2.55056 2.57148 2.57407 2.59042 2.60360 2.60721 2.62005 2.63653 2.64790 2.66961 2.68307 2.69257 2.69567 2.69867 2.71813 2.73398 2.74048 2.74346 2.75025 2.76887 2.77624 2.78989 2.79755 2.80473 2.81064 2.82151 2.82487 2.84020 2.84743 2.85431 2.86114 2.87143 2.87619 2.88244 2.90320 2.90760 2.91757 2.93172 2.94708 2.95858 2.95961 2.97687 2.98199 2.99980 3.01829 3.04166 3.05852 3.08233 3.10951 3.11764 3.13467 3.16646 3.17736 3.20199 3.20983 3.23227 3.24115 3.25168 3.32993 3.33705 3.35696 3.37780 3.38574 3.39747 3.41865 3.45202 3.50192 3.53479 3.54209 3.57292 3.59227 3.60930 3.64113 3.65049 3.67903 3.71323 3.73604 3.76988 3.79956 3.81924 3.82704 3.86206 3.88324 3.91912 3.96697 3.98168 3.99851 4.03474 4.06504 4.07648 4.09230 4.09920 4.15053 4.15842 4.16538 4.16817 4.30162 4.31139 4.84161 4.84815 4.84956 4.89403 5.03682 5.04496 5.06882 5.14723 5.17695 5.29241 5.43988 5.61739 5.80196 5.86646 6.32489 6.43545 6.72279 9.78879 23.54359 23.64666 23.79124 23.84995 23.88951 23.91242 23.93302 23.96345 23.98730 24.01013 24.03183 24.07358 24.07817 24.09631 24.16226 24.18990 25.84597 26.15360 26.67683 35.59791 49.88205 50.02187 50.03336 66.78642 215.78447 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.366596 -0.177489 -0.306824 -0.231276 -0.366657 0.702676 -0.075712 -0.295107 -0.580956 -0.559918 0.998515 0.235727 -1.075454 -0.354600 1.230091 -0.051495 -0.436075 0.014575 -0.677058 -0.383792 -0.357328 -0.122228 0.238391 0.164800 0.177808 0.195482 0.191596 0.180955 0.182791 0.171629 0.163665 0.162824 0.163616 0.163990 0.346241 -0.00000 -3.5457 2.1692 0.5527 4.1931 -175.1936 -124.8527 -119.4697 5.6427 -2.6380 5.0814 -35.3549 14.9859 20.3690 5.6427 -2.6380 5.0814 -54.3388 54.4820 -9.5713 -30.6159 38.8087 -15.4716 11.0026 -15.4512 -6.4617 22.0699 -5357.5614 -3393.1583 -1011.1302 122.3108 -41.2662 127.4971 35.9602 -87.3459 93.1871 -1545.7053 -849.7135 -731.4769 89.4621 23.1941 -87.3899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-06-01T00:00:00.000 0 Wavefunction flamprop-m CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.3867995 RMSD=5.920e-09 Dipole=-1.6036822,0.1344335,-0.3628761 Quadrupole=-19.9448064,3.297195,16.6476113,13.9337614,4.5581404,-0.2980468 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -2.585912705 2.7273752852 2.0451863761 0 -3.6971683608 2.5104943867 -0.6883237277 0 2.5808027231 -1.7598181456 -0.5080163295 0 2.7469372874 -0.2238627791 2.1282396224 0 4.5827293557 0.4075863915 0.9929797563 0 1.2274807609 0.0164717506 -0.1407850016 0 2.4055866935 0.887819853 0.0469311829 0 -0.04411155 0.6585046217 -0.2908419226 0 1.4361846208 -1.3108858794 -0.4056765655 0 3.0807120632 1.2505207459 -1.2725150179 0 0.2475751032 -2.2135490345 -0.5254458771 0 3.3789280944 0.3101567196 1.070693318 0 -0.6138972013 1.299234179 0.8094729391 0 -0.6955303414 0.6581209324 -1.5240260818 0 -1.8446563372 1.9286411642 0.6744604935 0 -1.9346960717 1.2766249865 -1.6545591579 0 -0.7639374819 -2.2317188567 0.440728043 0 0.2022736778 -3.1096163001 -1.597863646 0 -2.4958033887 1.9050457181 -0.556661801 0 -1.8178641598 -3.1349899351 0.3261773295 0 -0.8651256625 -3.9954615759 -1.7212997667 0 -1.8763297174 -4.0096131054 -0.7595357986 0 2.0327829637 1.8014346983 0.5192804073 0 2.3482094227 1.7179297726 -1.9343297029 0 3.8914620773 1.9598109073 -1.098320326 0 3.487321408 0.3629716349 -1.7579042482 0 -0.109120645 1.2910303216 1.7672414328 0 -0.2401384026 0.1661558779 -2.374025476 0 -2.4671315747 1.2860770065 -2.5976783814 0 -0.7224278221 -1.5538432754 1.284434229 0 0.9979429123 -3.1025525199 -2.3340164751 0 -2.5935876382 -3.1542195962 1.0835596101 0 -0.9052155004 -4.6771637621 -2.5635958118 0 -2.7040094136 -4.7041613425 -0.8526845746 0 3.4095846259 -0.5500734589 2.7604060146 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,2.7274,2.0452;-3.6972,2.5105,-.6883;2.5808,-1.7598,-.508;2.7469,-.2239,2.1282;4.5827,.4076,.993;1.2275,.0165,-.1408;2.4056,.8878,.0469;-.0441,.6585,-.2908;1.4362,-1.3109,-.4057;3.0807,1.2505,-1.2725;.2476,-2.2135,-.5254;3.3789,.3102,1.0707;-.6139,1.2992,.8095;-.6955,.6581,-1.524;-1.8447,1.9286,.6745;-1.9347,1.2766,-1.6546;-.7639,-2.2317,.4407;.2023,-3.1096,-1.5979;-2.4958,1.905,-.5567;-1.8179,-3.135,.3262;-.8651,-3.9955,-1.7213;-1.8763,-4.0096,-.7595;2.0328,1.8014,.5193;2.3482,1.7179,-1.9343;3.8915,1.9598,-1.0983;3.4873,.363,-1.7579;-.1091,1.291,1.7672;-.2401,.1662,-2.374;-2.4671,1.2861,-2.5977;-.7224,-1.5538,1.2844;.9979,-3.1026,-2.334;-2.5936,-3.1542,1.0836;-.9052,-4.6772,-2.5636;-2.704,-4.7042,-.8527;3.4096,-.5501,2.7604; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/ #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 flamprop-m CONF12 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 592 A 570 A 570 913 592 83 83 1925.7904087871 35 35 35 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 -0.0409995511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.958717 0.000000 7.304019 7.594801 0.000000 6.095572 7.545610 3.055586 0.000000 7.607758 8.706647 3.310339 2.248928 0.000000 5.164246 5.547262 2.263083 2.741347 3.563157 0.000000 5.682610 6.357460 2.710840 2.384157 2.421896 1.477301 0.000000 4.024675 4.114934 3.575699 3.797431 4.808203 1.432365 2.483485 0.000000 6.204156 6.405790 1.233760 3.052937 3.848393 1.369527 2.445179 2.466366 0.000000 6.730444 6.918705 3.145872 3.721605 2.845885 2.497630 1.525872 3.328466 3.164914 0.000000 6.248963 6.156632 2.377000 4.153036 5.288623 2.466003 3.821403 2.896345 1.497310 4.537021 0.000000 6.509371 7.616217 2.722889 1.342756 1.210235 2.486495 1.526164 3.700314 2.929454 2.542409 4.326907 0.000000 2.730461 3.635534 4.615158 3.918441 5.275759 2.437036 3.141340 1.394949 3.534424 4.241130 3.855358 4.121791 0.000000 4.538131 3.624847 4.196792 5.095834 5.853043 2.454189 3.483905 1.394665 3.109968 3.830692 3.183253 4.843022 2.421344 0.000000 1.751093 2.372243 5.881128 5.275365 6.612590 3.709318 4.420596 2.405622 4.735520 5.339458 4.793219 5.482912 1.388938 2.787123 0.000000 4.027018 2.358464 5.560960 6.203122 7.088126 3.725434 4.678065 2.411661 4.429194 5.030006 4.268316 6.049435 2.795796 1.391085 2.420241 0.000000 5.521458 5.689217 3.508574 4.382399 5.988135 3.059128 4.464581 3.067040 2.530785 5.462831 1.398921 4.901155 3.553324 3.495156 4.304786 4.250809 0.000000 7.424033 6.900620 2.943998 5.356000 6.186403 3.598132 4.851745 3.995966 2.485815 5.234697 1.398238 5.376540 5.089142 3.873932 5.893846 4.879443 2.420769 0.000000 2.730194 1.351732 6.261431 6.263168 7.399284 4.195535 5.042093 2.763208 5.081884 5.660245 4.948729 6.301145 2.403103 2.394076 1.392915 1.383883 4.594232 5.788830 0.000000 6.157290 6.035933 4.683508 5.706093 7.345888 4.407254 5.839393 4.232908 3.801552 6.766430 2.416683 6.279330 4.620114 4.366987 5.075665 4.837284 1.392761 2.789899 5.161489 0.000000 7.895826 7.170423 4.283057 6.487751 7.512208 4.792978 6.137641 4.937578 3.772776 6.579618 2.417309 6.659247 5.873817 4.660849 6.464839 5.379901 2.792023 1.392587 6.231491 2.416668 0.000000 7.331916 6.769958 4.999087 6.636697 8.018878 5.121118 6.555154 5.036668 4.287318 7.245993 2.791347 7.044706 5.677974 4.875087 6.109027 5.361789 2.416394 2.415239 5.950470 1.395406 1.395609 0.000000 4.951576 5.898594 3.746757 2.683393 2.944390 2.066468 1.093978 2.505210 3.301214 2.147602 4.516471 2.083284 2.709489 3.595269 3.882628 4.554327 4.908579 5.652564 4.655801 6.263630 6.857265 7.119326 0.000000 6.418807 6.223125 3.766059 4.520400 3.908864 2.714368 2.148900 3.089763 3.513160 1.092259 4.674842 3.474819 4.059290 3.248984 4.942703 4.314661 5.561122 5.293718 5.039587 6.783575 6.558486 7.213295 2.475211 0.000000 7.240661 7.619623 3.987722 4.060672 2.694585 3.433692 2.160692 4.223051 4.147963 1.091216 5.569832 2.772845 4.937033 4.787079 6.003897 5.892390 6.450607 6.289574 6.410425 7.783482 7.647124 8.307600 2.469090 1.771736 0.000000 7.545732 7.574480 2.624925 3.999332 2.961296 2.800360 2.168651 3.835444 2.972790 1.090265 4.318955 2.831166 4.928286 4.199769 6.066111 5.499429 5.444227 4.782888 6.294343 6.687610 6.159633 6.991780 3.061115 1.778936 1.774338 0.000000 2.876602 4.515637 4.660489 3.253043 4.836674 2.655479 3.073402 2.154071 3.725521 4.406449 4.203061 3.689685 1.082676 3.402483 2.147743 3.878357 3.820757 5.548566 3.387299 4.958440 6.378751 6.132247 2.530943 4.463445 4.966223 5.120775 0.000000 5.620670 4.504283 3.892181 5.417114 5.886855 2.676504 3.658099 2.149532 2.977601 3.662952 3.052557 4.998446 3.399739 1.082548 3.869638 2.149953 3.734569 3.395414 3.378546 4.547293 4.258605 4.766628 4.026354 3.049734 4.681319 3.783160 4.293320 0.000000 4.862884 2.580276 6.255062 7.197273 7.960221 4.615017 5.558413 3.403875 5.175419 5.704024 4.889904 6.970350 3.878573 2.164631 3.392235 1.083075 4.950522 5.239034 2.133001 5.340067 5.588301 5.636679 5.498205 4.879963 6.567626 6.083819 4.961125 2.502747 0.000000 4.730767 5.409223 3.763859 3.810164 5.663642 2.880848 4.156634 2.799302 2.752292 5.372739 2.156799 4.510133 2.894377 3.575047 3.709335 4.256622 1.083087 3.403402 4.300978 2.149014 3.875087 3.397074 4.408462 5.522115 6.269870 5.536424 2.950009 4.071281 5.116633 0.000000 8.124623 7.500578 2.764536 5.590847 6.020023 3.819851 4.855249 4.405223 2.668449 4.941048 2.150420 5.376590 5.644048 4.203166 6.514922 5.314060 3.400262 1.084002 6.359347 3.873816 2.154932 3.400469 5.767260 5.021954 5.960446 4.305667 6.111422 3.495554 5.597886 4.295505 0.000000 5.959693 6.037089 5.590330 6.180579 8.012128 5.113987 6.511868 4.788076 4.674908 7.559795 3.397935 6.904565 4.881347 4.993602 5.154002 5.250125 2.147524 3.874127 5.319403 1.084318 3.400368 2.154799 6.802957 7.567487 8.542235 7.577731 5.138117 5.340273 5.769206 2.470383 4.957982 0.000000 8.882163 7.935621 4.988851 7.428555 8.283807 5.696369 6.981784 5.863128 4.633638 7.258922 3.398879 7.512344 6.868755 5.439663 7.416483 6.110137 3.876354 2.148575 7.062806 3.400297 1.084337 2.154836 7.752948 7.202636 8.318929 6.733980 7.416823 4.892444 6.164494 4.959423 2.480750 4.297872 0.000000 7.977427 7.284548 6.059471 7.659752 9.090270 6.184480 7.628075 6.012396 5.371717 8.312491 3.875834 8.114487 6.570547 5.765306 6.860374 6.083145 3.398495 3.397697 6.619108 2.153432 2.153658 1.084494 8.163472 8.242459 9.379185 8.051574 7.038450 5.666139 6.243722 4.291672 4.296969 2.482651 2.482661 0.000000 6.870167 8.471526 3.582310 0.972188 2.327483 3.674161 3.230866 4.764325 3.807522 4.428854 4.854099 1.896329 4.838852 6.055416 6.172701 7.168688 5.062324 5.986035 7.204454 6.319295 7.087280 7.231825 3.528146 5.320799 4.628336 4.610295 4.093571 6.340020 8.161882 4.501064 6.187431 6.755107 7.999711 8.227205 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8524,-1.4836,-1.3442;-4.4533,.139,1.0558;3.0949,.1446,.2157;2.2063,-1.99,-1.7819;3.5122,-3.095,-.322;.9807,-.6604,.2784;1.4971,-2.0276,.494;-.4206,-.4497,.4867;1.8827,.3608,.1389;1.9812,-2.251,1.9237;1.3685,1.7367,-.1517;2.5419,-2.4089,-.5511;-1.3306,-1.0038,-.4138;-.8701,.2845,1.5841;-2.692,-.8094,-.2193;-2.2332,.4905,1.77;.4464,1.9775,-1.1758;1.8927,2.8073,.5791;-3.1291,-.0577,.8689;.0458,3.2813,-1.4575;1.4722,4.1073,.3098;.5486,4.3461,-.7088;.6595,-2.7017,.2921;1.1688,-2.0243,2.6177;2.2748,-3.2927,2.0635;2.8346,-1.6112,2.1495;-.978,-1.5667,-1.2688;-.1559,.7022,2.2822;-2.611,1.0623,2.6087;.0533,1.1535,-1.7586;2.6199,2.616,1.3599;-.6599,3.4649,-2.26;1.8684,4.9331,.8902;.2264,5.3593,-.9224;2.8873,-2.282,-2.4114; 0.2930592 0.2159601 0.1522525 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= 570 RedAO= T EigKep= 1.25D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 8.42D-07 NBFU= 568 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= 587 587 587 587 587 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.38679952937 -1458.38679952930 0.000000000067 -1458.38679953 2 1.453304227399e+03 -7.277277653828e+03 2.439835528970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5779 270.83 0.1546 0.000 83 84 0.67963 -1458.21856543 2 Singlet-A 4.8778 254.18 0.0122 0.000 78 84 0.13857 79 84 -0.17960 80 84 -0.16613 82 84 0.46157 82 86 -0.10061 83 85 -0.30106 83 86 0.19666 83 87 -0.10700 3 Singlet-A 4.9433 250.81 0.0191 0.000 80 84 0.21020 80 86 0.12892 81 84 -0.22230 82 84 0.30234 82 86 -0.11398 83 85 0.46326 83 87 -0.15910 4 Singlet-A 5.0644 244.81 0.0403 0.000 78 84 0.11344 79 84 -0.20983 81 84 0.53600 82 84 0.14770 82 86 0.11361 83 85 0.21669 83 86 -0.10145 83 87 0.11149 5 Singlet-A 5.2508 236.13 0.0277 0.000 79 84 -0.14305 80 84 0.24119 81 86 0.11229 82 84 -0.17948 83 86 0.58991 6 Singlet-A 5.3681 230.97 0.0474 0.000 78 84 -0.23648 79 84 0.28558 79 85 0.14647 80 84 0.31401 80 86 -0.11943 81 84 0.17803 82 84 0.28895 82 85 -0.14550 82 86 0.16895 83 85 -0.15433 7 Singlet-A 5.4110 229.13 0.0344 0.000 79 84 -0.19347 80 84 0.39936 81 85 0.20814 82 85 0.33111 83 85 -0.26989 83 86 -0.17500 8 Singlet-A 5.4914 225.78 0.0180 0.000 79 84 -0.17913 81 84 -0.24961 81 85 0.21780 82 84 0.12979 82 85 -0.35873 82 86 0.19968 83 87 0.37512 9 Singlet-A 5.5410 223.76 0.0524 0.000 79 84 0.27443 79 85 -0.12496 80 84 -0.12714 80 85 -0.10769 81 85 0.31143 82 85 0.34676 82 86 0.32993 83 86 0.12904 10 Singlet-A 5.5756 222.37 0.0149 0.000 78 84 0.22615 78 88 -0.10598 79 84 0.20864 79 88 -0.10397 80 84 0.15889 80 86 -0.10796 81 85 -0.21167 81 86 -0.24874 82 85 0.11317 82 86 -0.17281 83 87 0.30826 83 88 0.20930 PT18319.300S Thu Jun 1 05:25:34 2023 -101.57164 -24.71060 -19.17894 -19.12833 -19.11040 -14.36822 -10.32232 -10.29401 -10.28351 -10.25794 -10.23775 -10.23766 -10.20430 -10.19997 -10.19866 -10.19617 -10.18574 -10.18468 -10.18261 -10.18131 -10.18115 -10.16377 -9.48607 -7.25086 -7.24087 -7.24041 -1.24992 -1.12363 -1.06232 -1.03536 -0.96858 -0.91045 -0.86973 -0.85807 -0.80047 -0.77796 -0.76316 -0.75747 -0.75114 -0.68850 -0.66525 -0.64978 -0.63408 -0.61842 -0.60674 -0.57141 -0.56717 -0.55463 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1.05168 1.05903 1.06498 1.07872 1.08723 1.09533 1.10337 1.11946 1.13313 1.14414 1.15289 1.15364 1.15966 1.16451 1.16898 1.18654 1.20300 1.21460 1.22417 1.22668 1.22954 1.24874 1.25558 1.27750 1.28494 1.28829 1.30216 1.31270 1.31833 1.34271 1.35769 1.36744 1.38223 1.40390 1.42749 1.43916 1.44566 1.46330 1.48415 1.49628 1.49994 1.50791 1.51578 1.51824 1.52659 1.53246 1.53658 1.54988 1.55441 1.56405 1.56836 1.57314 1.57625 1.57995 1.58627 1.59718 1.60552 1.60679 1.62290 1.62601 1.64190 1.64452 1.66376 1.66666 1.67567 1.68634 1.68950 1.70218 1.70407 1.73135 1.74123 1.74779 1.76843 1.78007 1.79328 1.79551 1.80705 1.81371 1.83093 1.83590 1.83967 1.85165 1.86573 1.86918 1.89265 1.89965 1.91026 1.91931 1.92720 1.93525 1.93572 1.95116 1.96120 1.96557 1.96722 1.98079 1.98723 1.99652 2.01350 2.02248 2.04093 2.04646 2.05575 2.06885 2.07327 2.07794 2.09377 2.10172 2.11228 2.14004 2.14827 2.16366 2.18762 2.20462 2.21974 2.23250 2.24775 2.27577 2.28351 2.30035 2.31925 2.34248 2.35489 2.35954 2.38840 2.40492 2.41206 2.41997 2.43552 2.44868 2.46612 2.48500 2.52480 2.53634 2.55056 2.57148 2.57407 2.59042 2.60360 2.60721 2.62005 2.63653 2.64790 2.66961 2.68307 2.69257 2.69567 2.69867 2.71813 2.73398 2.74048 2.74346 2.75025 2.76887 2.77624 2.78989 2.79755 2.80473 2.81064 2.82151 2.82487 2.84020 2.84743 2.85431 2.86114 2.87143 2.87619 2.88244 2.90320 2.90760 2.91757 2.93172 2.94708 2.95858 2.95961 2.97687 2.98199 2.99980 3.01829 3.04166 3.05852 3.08233 3.10951 3.11764 3.13467 3.16646 3.17736 3.20199 3.20983 3.23227 3.24115 3.25168 3.32993 3.33705 3.35696 3.37780 3.38574 3.39747 3.41865 3.45202 3.50192 3.53479 3.54209 3.57292 3.59227 3.60930 3.64113 3.65049 3.67903 3.71323 3.73604 3.76988 3.79956 3.81924 3.82704 3.86206 3.88324 3.91912 3.96697 3.98168 3.99851 4.03474 4.06504 4.07648 4.09230 4.09920 4.15053 4.15842 4.16538 4.16817 4.30162 4.31139 4.84161 4.84815 4.84956 4.89403 5.03682 5.04496 5.06882 5.14723 5.17695 5.29241 5.43988 5.61739 5.80196 5.86646 6.32489 6.43545 6.72279 9.78879 23.54359 23.64666 23.79124 23.84995 23.88951 23.91242 23.93302 23.96345 23.98730 24.01013 24.03183 24.07358 24.07817 24.09631 24.16226 24.18990 25.84597 26.15360 26.67683 35.59791 49.88205 50.02187 50.03336 66.78642 215.78447 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.366596 -0.177489 -0.306824 -0.231276 -0.366657 0.702676 -0.075712 -0.295107 -0.580956 -0.559918 0.998515 0.235727 -1.075454 -0.354600 1.230091 -0.051495 -0.436075 0.014575 -0.677058 -0.383792 -0.357328 -0.122228 0.238391 0.164800 0.177808 0.195482 0.191596 0.180955 0.182791 0.171629 0.163665 0.162824 0.163616 0.163990 0.346241 -0.00000 -3.5457 2.1692 0.5527 4.1931 -175.1936 -124.8527 -119.4697 5.6427 -2.6380 5.0814 -35.3549 14.9859 20.3690 5.6427 -2.6380 5.0814 -54.3388 54.4820 -9.5713 -30.6159 38.8087 -15.4716 11.0026 -15.4512 -6.4617 22.0699 -5357.5614 -3393.1583 -1011.1302 122.3108 -41.2662 127.4971 35.9602 -87.3459 93.1871 -1545.7053 -849.7135 -731.4769 89.4621 23.1941 -87.3899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-06-01T00:00:00.000 0 Electronic spectrum flamprop-m CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.3867995 RMSD=5.921e-09 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -2.585912705 2.7273752852 2.0451863761 0 -3.6971683608 2.5104943867 -0.6883237277 0 2.5808027231 -1.7598181456 -0.5080163295 0 2.7469372874 -0.2238627791 2.1282396224 0 4.5827293557 0.4075863915 0.9929797563 0 1.2274807609 0.0164717506 -0.1407850016 0 2.4055866935 0.887819853 0.0469311829 0 -0.04411155 0.6585046217 -0.2908419226 0 1.4361846208 -1.3108858794 -0.4056765655 0 3.0807120632 1.2505207459 -1.2725150179 0 0.2475751032 -2.2135490345 -0.5254458771 0 3.3789280944 0.3101567196 1.070693318 0 -0.6138972013 1.299234179 0.8094729391 0 -0.6955303414 0.6581209324 -1.5240260818 0 -1.8446563372 1.9286411642 0.6744604935 0 -1.9346960717 1.2766249865 -1.6545591579 0 -0.7639374819 -2.2317188567 0.440728043 0 0.2022736778 -3.1096163001 -1.597863646 0 -2.4958033887 1.9050457181 -0.556661801 0 -1.8178641598 -3.1349899351 0.3261773295 0 -0.8651256625 -3.9954615759 -1.7212997667 0 -1.8763297174 -4.0096131054 -0.7595357986 0 2.0327829637 1.8014346983 0.5192804073 0 2.3482094227 1.7179297726 -1.9343297029 0 3.8914620773 1.9598109073 -1.098320326 0 3.487321408 0.3629716349 -1.7579042482 0 -0.109120645 1.2910303216 1.7672414328 0 -0.2401384026 0.1661558779 -2.374025476 0 -2.4671315747 1.2860770065 -2.5976783814 0 -0.7224278221 -1.5538432754 1.284434229 0 0.9979429123 -3.1025525199 -2.3340164751 0 -2.5935876382 -3.1542195962 1.0835596101 0 -0.9052155004 -4.6771637621 -2.5635958118 0 -2.7040094136 -4.7041613425 -0.8526845746 0 3.4095846259 -0.5500734589 2.7604060146 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5859,2.7274,2.0452;-3.6972,2.5105,-.6883;2.5808,-1.7598,-.508;2.7469,-.2239,2.1282;4.5827,.4076,.993;1.2275,.0165,-.1408;2.4056,.8878,.0469;-.0441,.6585,-.2908;1.4362,-1.3109,-.4057;3.0807,1.2505,-1.2725;.2476,-2.2135,-.5254;3.3789,.3102,1.0707;-.6139,1.2992,.8095;-.6955,.6581,-1.524;-1.8447,1.9286,.6745;-1.9347,1.2766,-1.6546;-.7639,-2.2317,.4407;.2023,-3.1096,-1.5979;-2.4958,1.905,-.5567;-1.8179,-3.135,.3262;-.8651,-3.9955,-1.7213;-1.8763,-4.0096,-.7595;2.0328,1.8014,.5193;2.3482,1.7179,-1.9343;3.8915,1.9598,-1.0983;3.4873,.363,-1.7579;-.1091,1.291,1.7672;-.2401,.1662,-2.374;-2.4671,1.2861,-2.5977;-.7224,-1.5538,1.2844;.9979,-3.1026,-2.334;-2.5936,-3.1542,1.0836;-.9052,-4.6772,-2.5636;-2.704,-4.7042,-.8527;3.4096,-.5501,2.7604; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/ #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 flamprop-m CONF12 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1115 A 983 A 983 1436 1115 83 83 1925.7904087871 35 35 35 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 -0.0409995511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.958717 0.000000 7.304019 7.594801 0.000000 6.095572 7.545610 3.055586 0.000000 7.607758 8.706647 3.310339 2.248928 0.000000 5.164246 5.547262 2.263083 2.741347 3.563157 0.000000 5.682610 6.357460 2.710840 2.384157 2.421896 1.477301 0.000000 4.024675 4.114934 3.575699 3.797431 4.808203 1.432365 2.483485 0.000000 6.204156 6.405790 1.233760 3.052937 3.848393 1.369527 2.445179 2.466366 0.000000 6.730444 6.918705 3.145872 3.721605 2.845885 2.497630 1.525872 3.328466 3.164914 0.000000 6.248963 6.156632 2.377000 4.153036 5.288623 2.466003 3.821403 2.896345 1.497310 4.537021 0.000000 6.509371 7.616217 2.722889 1.342756 1.210235 2.486495 1.526164 3.700314 2.929454 2.542409 4.326907 0.000000 2.730461 3.635534 4.615158 3.918441 5.275759 2.437036 3.141340 1.394949 3.534424 4.241130 3.855358 4.121791 0.000000 4.538131 3.624847 4.196792 5.095834 5.853043 2.454189 3.483905 1.394665 3.109968 3.830692 3.183253 4.843022 2.421344 0.000000 1.751093 2.372243 5.881128 5.275365 6.612590 3.709318 4.420596 2.405622 4.735520 5.339458 4.793219 5.482912 1.388938 2.787123 0.000000 4.027018 2.358464 5.560960 6.203122 7.088126 3.725434 4.678065 2.411661 4.429194 5.030006 4.268316 6.049435 2.795796 1.391085 2.420241 0.000000 5.521458 5.689217 3.508574 4.382399 5.988135 3.059128 4.464581 3.067040 2.530785 5.462831 1.398921 4.901155 3.553324 3.495156 4.304786 4.250809 0.000000 7.424033 6.900620 2.943998 5.356000 6.186403 3.598132 4.851745 3.995966 2.485815 5.234697 1.398238 5.376540 5.089142 3.873932 5.893846 4.879443 2.420769 0.000000 2.730194 1.351732 6.261431 6.263168 7.399284 4.195535 5.042093 2.763208 5.081884 5.660245 4.948729 6.301145 2.403103 2.394076 1.392915 1.383883 4.594232 5.788830 0.000000 6.157290 6.035933 4.683508 5.706093 7.345888 4.407254 5.839393 4.232908 3.801552 6.766430 2.416683 6.279330 4.620114 4.366987 5.075665 4.837284 1.392761 2.789899 5.161489 0.000000 7.895826 7.170423 4.283057 6.487751 7.512208 4.792978 6.137641 4.937578 3.772776 6.579618 2.417309 6.659247 5.873817 4.660849 6.464839 5.379901 2.792023 1.392587 6.231491 2.416668 0.000000 7.331916 6.769958 4.999087 6.636697 8.018878 5.121118 6.555154 5.036668 4.287318 7.245993 2.791347 7.044706 5.677974 4.875087 6.109027 5.361789 2.416394 2.415239 5.950470 1.395406 1.395609 0.000000 4.951576 5.898594 3.746757 2.683393 2.944390 2.066468 1.093978 2.505210 3.301214 2.147602 4.516471 2.083284 2.709489 3.595269 3.882628 4.554327 4.908579 5.652564 4.655801 6.263630 6.857265 7.119326 0.000000 6.418807 6.223125 3.766059 4.520400 3.908864 2.714368 2.148900 3.089763 3.513160 1.092259 4.674842 3.474819 4.059290 3.248984 4.942703 4.314661 5.561122 5.293718 5.039587 6.783575 6.558486 7.213295 2.475211 0.000000 7.240661 7.619623 3.987722 4.060672 2.694585 3.433692 2.160692 4.223051 4.147963 1.091216 5.569832 2.772845 4.937033 4.787079 6.003897 5.892390 6.450607 6.289574 6.410425 7.783482 7.647124 8.307600 2.469090 1.771736 0.000000 7.545732 7.574480 2.624925 3.999332 2.961296 2.800360 2.168651 3.835444 2.972790 1.090265 4.318955 2.831166 4.928286 4.199769 6.066111 5.499429 5.444227 4.782888 6.294343 6.687610 6.159633 6.991780 3.061115 1.778936 1.774338 0.000000 2.876602 4.515637 4.660489 3.253043 4.836674 2.655479 3.073402 2.154071 3.725521 4.406449 4.203061 3.689685 1.082676 3.402483 2.147743 3.878357 3.820757 5.548566 3.387299 4.958440 6.378751 6.132247 2.530943 4.463445 4.966223 5.120775 0.000000 5.620670 4.504283 3.892181 5.417114 5.886855 2.676504 3.658099 2.149532 2.977601 3.662952 3.052557 4.998446 3.399739 1.082548 3.869638 2.149953 3.734569 3.395414 3.378546 4.547293 4.258605 4.766628 4.026354 3.049734 4.681319 3.783160 4.293320 0.000000 4.862884 2.580276 6.255062 7.197273 7.960221 4.615017 5.558413 3.403875 5.175419 5.704024 4.889904 6.970350 3.878573 2.164631 3.392235 1.083075 4.950522 5.239034 2.133001 5.340067 5.588301 5.636679 5.498205 4.879963 6.567626 6.083819 4.961125 2.502747 0.000000 4.730767 5.409223 3.763859 3.810164 5.663642 2.880848 4.156634 2.799302 2.752292 5.372739 2.156799 4.510133 2.894377 3.575047 3.709335 4.256622 1.083087 3.403402 4.300978 2.149014 3.875087 3.397074 4.408462 5.522115 6.269870 5.536424 2.950009 4.071281 5.116633 0.000000 8.124623 7.500578 2.764536 5.590847 6.020023 3.819851 4.855249 4.405223 2.668449 4.941048 2.150420 5.376590 5.644048 4.203166 6.514922 5.314060 3.400262 1.084002 6.359347 3.873816 2.154932 3.400469 5.767260 5.021954 5.960446 4.305667 6.111422 3.495554 5.597886 4.295505 0.000000 5.959693 6.037089 5.590330 6.180579 8.012128 5.113987 6.511868 4.788076 4.674908 7.559795 3.397935 6.904565 4.881347 4.993602 5.154002 5.250125 2.147524 3.874127 5.319403 1.084318 3.400368 2.154799 6.802957 7.567487 8.542235 7.577731 5.138117 5.340273 5.769206 2.470383 4.957982 0.000000 8.882163 7.935621 4.988851 7.428555 8.283807 5.696369 6.981784 5.863128 4.633638 7.258922 3.398879 7.512344 6.868755 5.439663 7.416483 6.110137 3.876354 2.148575 7.062806 3.400297 1.084337 2.154836 7.752948 7.202636 8.318929 6.733980 7.416823 4.892444 6.164494 4.959423 2.480750 4.297872 0.000000 7.977427 7.284548 6.059471 7.659752 9.090270 6.184480 7.628075 6.012396 5.371717 8.312491 3.875834 8.114487 6.570547 5.765306 6.860374 6.083145 3.398495 3.397697 6.619108 2.153432 2.153658 1.084494 8.163472 8.242459 9.379185 8.051574 7.038450 5.666139 6.243722 4.291672 4.296969 2.482651 2.482661 0.000000 6.870167 8.471526 3.582310 0.972188 2.327483 3.674161 3.230866 4.764325 3.807522 4.428854 4.854099 1.896329 4.838852 6.055416 6.172701 7.168688 5.062324 5.986035 7.204454 6.319295 7.087280 7.231825 3.528146 5.320799 4.628336 4.610295 4.093571 6.340020 8.161882 4.501064 6.187431 6.755107 7.999711 8.227205 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8524,-1.4836,-1.3442;-4.4533,.139,1.0558;3.0949,.1446,.2157;2.2063,-1.99,-1.7819;3.5122,-3.095,-.322;.9807,-.6604,.2784;1.4971,-2.0276,.494;-.4206,-.4497,.4867;1.8827,.3608,.1389;1.9812,-2.251,1.9237;1.3685,1.7367,-.1517;2.5419,-2.4089,-.5511;-1.3306,-1.0038,-.4138;-.8701,.2845,1.5841;-2.692,-.8094,-.2193;-2.2332,.4905,1.77;.4464,1.9775,-1.1758;1.8927,2.8073,.5791;-3.1291,-.0577,.8689;.0458,3.2813,-1.4575;1.4722,4.1073,.3098;.5486,4.3461,-.7088;.6595,-2.7017,.2921;1.1688,-2.0243,2.6177;2.2748,-3.2927,2.0635;2.8346,-1.6112,2.1495;-.978,-1.5667,-1.2688;-.1559,.7022,2.2822;-2.611,1.0623,2.6087;.0533,1.1535,-1.7586;2.6199,2.616,1.3599;-.6599,3.4649,-2.26;1.8684,4.9331,.8902;.2264,5.3593,-.9224;2.8873,-2.282,-2.4114; 0.2930592 0.2159601 0.1522525 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= 983 RedAO= T EigKep= 1.31D-06 NBF= 983 NBsUse= 979 1.00D-06 EigRej= 8.34D-07 NBFU= 979 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= 1103 1103 1103 1103 1103 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.39071169790 -1458.45828938892 -0.067577691018 -1458.45824097580 0.000048413120 -1458.45865262706 -0.000411651259 -1458.45870589688 -0.000053269826 -1458.45870923708 -0.000003340194 -1458.45870974358 -0.000000506500 -1458.45870979898 -0.000000055398 -1458.45870980633 -0.000000007350 -1458.45870980657 -0.000000000243 -1458.45870980649 0.000000000077 -1458.45870981 11 1.452978441612e+03 -7.277389788550e+03 2.440201539202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322115431 LenY= 11320871091 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. PT14333S Thu Jun 1 05:55:29 2023 -101.56931 -24.71021 -19.17811 -19.12630 -19.10907 -14.36652 -10.31885 -10.29083 -10.28056 -10.25510 -10.23554 -10.23509 -10.20190 -10.19763 -10.19653 -10.19467 -10.18430 -10.18327 -10.18120 -10.17994 -10.17977 -10.16224 -9.48387 -7.24791 -7.23907 -7.23860 -1.24651 -1.11968 -1.05843 -1.03156 -0.96570 -0.90695 -0.86792 -0.85516 -0.79848 -0.77564 -0.76114 -0.75598 -0.74895 -0.68692 -0.66294 -0.64735 -0.63207 -0.61700 -0.60493 -0.56923 -0.56515 -0.55282 -0.52969 -0.52468 -0.50536 -0.50175 -0.49263 -0.47881 -0.46948 -0.46731 -0.45561 -0.45071 -0.44724 -0.44447 -0.43898 -0.43019 -0.42868 -0.41976 -0.41401 -0.40502 -0.39363 -0.38262 -0.37809 -0.37333 -0.37071 -0.36408 -0.35564 -0.35038 -0.33933 -0.33322 -0.30744 -0.29267 -0.28157 -0.27208 -0.26779 -0.26378 -0.24791 -0.05317 -0.03819 -0.03232 -0.02023 -0.01238 -0.00845 0.00075 0.01103 0.01571 0.01637 0.01857 0.03166 0.03320 0.03573 0.04135 0.04684 0.05255 0.05651 0.05760 0.05976 0.06396 0.06902 0.07480 0.07747 0.07858 0.08828 0.09079 0.09653 0.09833 0.10004 0.10313 0.10440 0.11115 0.11434 0.12035 0.12433 0.12703 0.13029 0.13154 0.13580 0.13847 0.14063 0.14621 0.14630 0.15307 0.15395 0.15833 0.16135 0.16594 0.16781 0.16968 0.17177 0.17561 0.17719 0.18206 0.18347 0.18581 0.18742 0.19128 0.19529 0.19659 0.20078 0.20168 0.20483 0.20664 0.20717 0.21226 0.21482 0.22065 0.22283 0.22795 0.23037 0.23140 0.23840 0.23991 0.24402 0.24481 0.24659 0.25004 0.25185 0.25794 0.25968 0.26351 0.26497 0.26568 0.26921 0.27331 0.27550 0.27929 0.28211 0.28577 0.28780 0.29280 0.29871 0.30183 0.30447 0.30702 0.30943 0.31178 0.31667 0.32114 0.32354 0.32689 0.33013 0.33279 0.33846 0.33985 0.34111 0.34733 0.35078 0.35199 0.35606 0.35813 0.35975 0.36536 0.37181 0.37359 0.37923 0.38355 0.38874 0.39226 0.39530 0.40124 0.40303 0.40408 0.41110 0.41303 0.42007 0.42423 0.42859 0.43050 0.43320 0.43991 0.44421 0.44784 0.45714 0.46253 0.46683 0.47010 0.47369 0.47504 0.48329 0.48983 0.49127 0.49600 0.49695 0.50374 0.50675 0.51218 0.51529 0.52077 0.52216 0.53054 0.53472 0.53919 0.54430 0.54523 0.54734 0.55288 0.55502 0.55732 0.56204 0.56591 0.57371 0.57663 0.58027 0.58086 0.58355 0.58513 0.58866 0.59530 0.59705 0.59862 0.59911 0.60299 0.61006 0.61187 0.61523 0.61612 0.62293 0.62774 0.63436 0.63874 0.63955 0.64358 0.65145 0.65433 0.65822 0.65941 0.66715 0.66968 0.67422 0.68126 0.68681 0.69371 0.69881 0.70888 0.71340 0.71596 0.71723 0.72418 0.72889 0.73604 0.73838 0.74001 0.74825 0.75909 0.76162 0.76668 0.77525 0.77879 0.78516 0.78740 0.79076 0.80267 0.80587 0.80872 0.81251 0.82828 0.82874 0.83195 0.83601 0.84272 0.85415 0.86103 0.86313 0.87431 0.88138 0.88525 0.89517 0.90041 0.90606 0.90809 0.91634 0.93127 0.93960 0.94099 0.94311 0.95410 0.95897 0.96503 0.97401 0.98158 0.98557 0.99595 1.00372 1.00826 1.01250 1.01915 1.02416 1.03335 1.03459 1.04130 1.04224 1.05676 1.05915 1.06408 1.07120 1.07222 1.08189 1.09424 1.09802 1.09960 1.10462 1.11091 1.11410 1.11906 1.12799 1.13157 1.13811 1.14118 1.14580 1.14774 1.15203 1.15728 1.16630 1.16829 1.17111 1.17207 1.17660 1.17915 1.18944 1.19247 1.19701 1.20313 1.20665 1.21324 1.21361 1.22404 1.22460 1.22517 1.23492 1.23518 1.24239 1.24758 1.24959 1.25493 1.26433 1.26597 1.27187 1.27773 1.28053 1.28385 1.28544 1.29254 1.29724 1.30000 1.30318 1.30765 1.31450 1.31628 1.32655 1.32947 1.33424 1.33955 1.34593 1.34897 1.34964 1.35291 1.35681 1.36581 1.37144 1.37579 1.38510 1.39011 1.39593 1.39929 1.40389 1.40589 1.40969 1.42235 1.42551 1.42758 1.43135 1.43450 1.44780 1.45049 1.45115 1.46059 1.47041 1.47174 1.47584 1.48661 1.48756 1.49458 1.49746 1.49956 1.50587 1.50771 1.51373 1.51790 1.53148 1.53783 1.54319 1.54603 1.55760 1.56194 1.56923 1.57510 1.57796 1.58395 1.59572 1.60117 1.61808 1.62386 1.63166 1.64169 1.64717 1.65724 1.66326 1.66969 1.67488 1.68018 1.69052 1.70229 1.70819 1.71602 1.72840 1.73648 1.74749 1.75262 1.76230 1.76995 1.77355 1.78464 1.80330 1.80894 1.81954 1.83376 1.84144 1.84937 1.85953 1.86819 1.87588 1.88074 1.89160 1.90256 1.91239 1.91679 1.93550 1.94309 1.96003 1.96802 1.97670 1.98566 1.99099 1.99462 2.01012 2.01357 2.02469 2.02881 2.03464 2.04614 2.05289 2.06415 2.07503 2.07915 2.08848 2.09152 2.09951 2.10826 2.12844 2.13336 2.14208 2.14796 2.15715 2.16857 2.18910 2.19646 2.19894 2.21145 2.21587 2.22566 2.23015 2.24576 2.26098 2.27026 2.28144 2.29376 2.31188 2.33817 2.33842 2.35606 2.35851 2.36827 2.37461 2.38764 2.39761 2.40258 2.41896 2.43413 2.43698 2.45130 2.45555 2.47925 2.48473 2.50028 2.51906 2.54077 2.54388 2.56381 2.56781 2.58643 2.60387 2.62212 2.62929 2.64912 2.66287 2.68132 2.68678 2.70275 2.72258 2.73386 2.75202 2.76688 2.77345 2.78622 2.79079 2.80270 2.80839 2.80918 2.81728 2.82648 2.82834 2.83837 2.84421 2.84909 2.86087 2.86653 2.87232 2.87522 2.88409 2.89511 2.90109 2.90314 2.90867 2.91533 2.91971 2.92558 2.93831 2.94199 2.95934 2.96222 2.97301 2.98254 2.98758 2.99723 3.00386 3.01580 3.01753 3.03407 3.04082 3.05149 3.06217 3.06717 3.08491 3.09073 3.10696 3.11340 3.13159 3.14059 3.14850 3.15187 3.16987 3.17579 3.17940 3.19177 3.19746 3.20384 3.20927 3.22071 3.23275 3.23958 3.25553 3.25693 3.26323 3.26493 3.27245 3.27825 3.29214 3.29783 3.30320 3.30818 3.32385 3.33050 3.33256 3.34457 3.35461 3.36276 3.37152 3.39035 3.39252 3.39964 3.40201 3.42082 3.42507 3.42808 3.43512 3.44428 3.45193 3.45826 3.46540 3.47637 3.48563 3.50523 3.52051 3.53043 3.53118 3.54394 3.54600 3.54881 3.57697 3.58363 3.59090 3.59530 3.60762 3.61465 3.62672 3.63651 3.64235 3.64917 3.66682 3.66865 3.67834 3.68387 3.69383 3.69666 3.70454 3.72036 3.73283 3.74279 3.74771 3.76767 3.78393 3.79173 3.79921 3.80236 3.80736 3.81098 3.82303 3.84335 3.86136 3.87619 3.88439 3.88878 3.91497 3.91902 3.94042 3.96775 3.97655 3.98250 3.99401 4.01639 4.02703 4.03091 4.05661 4.07738 4.09808 4.13357 4.14999 4.16113 4.17089 4.18940 4.19046 4.19840 4.21843 4.22521 4.22891 4.24711 4.26098 4.27612 4.28734 4.28953 4.29972 4.31063 4.32489 4.33304 4.33686 4.34047 4.34727 4.35342 4.36701 4.36887 4.38068 4.38259 4.38787 4.39418 4.41074 4.42984 4.43678 4.44633 4.46475 4.47104 4.47614 4.49037 4.49576 4.50610 4.51192 4.53799 4.55382 4.57029 4.57616 4.57920 4.59926 4.60220 4.61962 4.63140 4.63836 4.64931 4.67666 4.69973 4.70694 4.71050 4.71888 4.72802 4.73772 4.75060 4.76563 4.77810 4.80658 4.83293 4.83837 4.84246 4.85935 4.88129 4.90404 4.92492 4.94995 4.97974 4.99728 5.02254 5.04429 5.05421 5.05522 5.08629 5.10925 5.13214 5.14759 5.15483 5.17225 5.19654 5.20020 5.23128 5.24978 5.26748 5.27629 5.30070 5.30624 5.34150 5.38201 5.38633 5.41312 5.42290 5.46195 5.47068 5.49419 5.50109 5.55052 5.56485 5.58711 5.60209 5.61147 5.64122 5.67327 5.69034 5.70714 5.74528 5.80367 5.82079 5.82960 5.84666 5.86424 5.88579 5.92310 5.94333 5.95882 5.96821 5.98056 6.00168 6.01515 6.04167 6.05509 6.10131 6.22765 6.29371 6.34457 6.34740 6.36973 6.44877 6.50908 6.61592 6.63156 6.64974 6.74053 6.74563 6.74829 6.81455 6.86548 6.86898 6.92193 6.96649 6.98924 7.08657 7.08984 7.09899 7.12005 7.12862 7.15005 7.16663 7.17840 7.18783 7.20877 7.24127 7.24855 7.26702 7.27879 7.29681 7.30597 7.31069 7.31908 7.33175 7.33689 7.36466 7.37593 7.38670 7.39500 7.41747 7.42322 7.42918 7.45216 7.45564 7.46667 7.47125 7.48039 7.50768 7.53498 7.56195 7.58391 7.59799 7.60336 7.61699 7.62223 7.64070 7.65059 7.69015 7.69961 7.72271 7.73895 7.74665 7.79112 7.84702 7.87008 7.89053 7.89521 7.90743 7.94882 7.95464 7.97716 7.97792 7.99395 8.00477 8.02922 8.04552 8.07743 8.09212 8.11533 8.14883 8.20458 8.26075 8.28129 8.29562 8.31081 8.32264 8.36244 8.39214 8.44622 8.46033 8.48046 8.50364 8.60194 8.67585 8.75658 8.83892 9.37028 9.38837 10.07396 10.63372 10.71021 10.94014 11.27348 11.45368 14.38385 14.41248 14.43042 14.46096 14.48839 14.49870 14.53355 14.67978 14.68870 14.75379 14.85079 14.86753 15.04691 15.12340 15.25227 19.32152 19.34309 19.37876 19.47677 19.73255 23.97318 24.01911 24.36536 24.53496 24.94485 24.94568 24.98309 24.98726 25.05046 25.17628 25.36512 25.37444 25.40507 25.41247 25.79299 25.79693 26.09444 27.07469 28.26827 36.17938 50.20668 50.47017 50.48922 67.01932 216.08901 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.343607 -0.533619 -0.813954 -0.631857 -0.839704 0.192303 -0.282203 0.389253 0.438811 -0.325504 0.894259 1.227907 -0.886905 -0.240480 1.345300 -0.027881 -0.272244 -0.277193 -0.380324 -0.307370 -0.316225 -0.384948 0.197071 0.173494 0.162269 0.189867 0.192249 0.168673 0.170062 0.167006 0.159711 0.153821 0.153629 0.153983 0.334351 -0.00000 -3.6431 2.2172 0.5470 4.2996 -174.0466 -124.9918 -119.3589 5.8134 -2.8789 4.8274 -34.5808 14.4739 20.1069 5.8134 -2.8789 4.8274 -58.0343 53.5389 -9.9740 -31.3070 39.4499 -13.9939 10.8086 -15.5243 -6.2366 21.6099 -5316.7031 -3399.0935 -1011.5632 120.4891 -47.0757 128.7672 34.5438 -88.3288 92.3046 -1542.9884 -849.2304 -732.3848 85.6983 21.8991 -86.0764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-06-01T00:00:00.000 0 Single Point flamprop-m CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.4587098 RMSD=8.551e-09 Dipole=-1.6461938,0.1391804,-0.3636293 Quadrupole=-19.7663699,3.4612364,16.3051335,13.4720399,4.5025365,-0.4894159 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -2.585912705 2.7273752852 2.0451863761 0 -3.6971683608 2.5104943867 -0.6883237277 0 2.5808027231 -1.7598181456 -0.5080163295 0 2.7469372874 -0.2238627791 2.1282396224 0 4.5827293557 0.4075863915 0.9929797563 0 1.2274807609 0.0164717506 -0.1407850016 0 2.4055866935 0.887819853 0.0469311829 0 -0.04411155 0.6585046217 -0.2908419226 0 1.4361846208 -1.3108858794 -0.4056765655 0 3.0807120632 1.2505207459 -1.2725150179 0 0.2475751032 -2.2135490345 -0.5254458771 0 3.3789280944 0.3101567196 1.070693318 0 -0.6138972013 1.299234179 0.8094729391 0 -0.6955303414 0.6581209324 -1.5240260818 0 -1.8446563372 1.9286411642 0.6744604935 0 -1.9346960717 1.2766249865 -1.6545591579 0 -0.7639374819 -2.2317188567 0.440728043 0 0.2022736778 -3.1096163001 -1.597863646 0 -2.4958033887 1.9050457181 -0.556661801 0 -1.8178641598 -3.1349899351 0.3261773295 0 -0.8651256625 -3.9954615759 -1.7212997667 0 -1.8763297174 -4.0096131054 -0.7595357986 0 2.0327829637 1.8014346983 0.5192804073 0 2.3482094227 1.7179297726 -1.9343297029 0 3.8914620773 1.9598109073 -1.098320326 0 3.487321408 0.3629716349 -1.7579042482 0 -0.109120645 1.2910303216 1.7672414328 0 -0.2401384026 0.1661558779 -2.374025476 0 -2.4671315747 1.2860770065 -2.5976783814 0 -0.7224278221 -1.5538432754 1.284434229 0 0.9979429123 -3.1025525199 -2.3340164751 0 -2.5935876382 -3.1542195962 1.0835596101 0 -0.9052155004 -4.6771637621 -2.5635958118 0 -2.7040094136 -4.7041613425 -0.8526845746 0 3.4095846259 -0.5500734589 2.7604060146