Gaussian 16 GINC-GALAPAGAR MLEIFERM Optimization CONF2 octanol EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 612 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C19H14F3NO)] C1[X(C19H14F3NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 315.20460959999986 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6112,-2.3219,.3331;-3.6697,-1.7902,.3465;-3.5572,-.5056,-.1636;-4.7394,.1832,-.7689;-2.3299,.1495,-.1538;-1.203,-.4559,.3958;-1.3302,-1.7471,.9158;-.4794,-2.237,1.3675;-2.5478,-2.403,.8854;-4.8509,1.4521,-.351;-5.8925,-.4237,-.4726;-4.659,.2302,-2.1074;-2.629,-3.4023,1.292;-2.2396,1.1398,-.5845;.0806,.269,.4558;1.3222,-.3936,.0908;2.5146,.4288,.2299;2.406,1.7301,.6089;.089,1.5797,.8273;1.3629,-1.5554,-.3259;1.2183,2.3142,.8881;-.82,2.0956,1.1071;1.1855,3.7066,1.3138;.163,4.0716,1.2812;1.7891,4.312,.6413;1.5661,3.8101,2.3287;3.275,2.3655,.7205;5.8289,-2.7901,.6393;5.5252,-1.8464,.204;6.4028,-1.1413,-.6098;7.3901,-1.5345,-.8159;6.0037,.0694,-1.1564;6.6769,.6256,-1.7964;4.7346,.5678,-.8958;4.4276,1.5047,-1.345;3.8462,-.1294,-.0767;4.2582,-1.3488,.4658;3.5962,-1.9044,1.1162; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4732544/Gau-19571.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4732544/" chk=/home/mleiferm/archivo/herbicides/group12/fluridone/gaussian/octanol/CONF2/ #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 CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 12 12 12 12 16 14 1 12 1 1 1 1 1 12 12 1 12 1 12 1 12 12 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 1 0 1 1 1 1 1 0 0 1 0 1 0 1 0 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 18 18 19 19 21 23 23 23 28 29 29 30 30 32 32 34 34 36 37 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 19 17 20 18 36 21 27 21 22 23 24 25 26 29 30 37 31 32 33 34 35 36 37 38 1.0813 1.3868 1.3873 1.4961 1.3912 1.3406 1.3363 1.3417 1.3922 1.0837 1.3978 1.4754 1.0807 1.3834 1.0819 1.4538 1.3624 1.4552 1.235 1.3597 1.4761 1.3527 1.0823 1.3485 1.0819 1.4564 1.0861 1.0877 1.0889 1.0827 1.3891 1.3861 1.0825 1.3871 1.0826 1.3881 1.0835 1.395 1.3969 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 21 15 15 21 18 18 19 21 21 21 24 24 25 28 28 30 29 29 31 30 30 33 32 32 35 17 17 34 29 29 36 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 23 23 23 29 29 29 30 30 30 32 32 32 34 34 34 36 36 36 37 37 37 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 19 19 17 20 20 18 36 36 21 27 27 21 22 22 19 23 23 24 25 26 25 26 26 30 37 37 31 32 32 33 34 34 35 36 36 34 37 37 36 38 38 121.432 119.4586 119.1094 120.744 120.3417 118.89 112.0438 112.5228 111.8644 106.7965 106.4281 106.7869 120.8019 120.071 119.1252 118.3514 120.4408 121.1881 120.1748 120.657 119.1543 120.7222 119.5583 119.7183 120.5884 119.2799 120.1135 114.7237 122.7935 122.4723 120.1326 120.3778 119.4654 122.7481 121.7651 115.4813 122.7798 121.6055 115.6099 119.3941 119.5347 120.9994 109.4948 109.8121 110.8207 108.4714 108.9732 109.2265 120.05 119.5618 120.3882 120.2225 119.487 120.2905 120.1641 120.1594 119.6737 119.4518 120.866 119.6781 120.4955 121.0343 118.4562 120.64 119.2517 120.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 19 19 6 6 16 16 15 15 20 20 16 16 36 36 16 16 18 18 17 17 27 27 15 15 22 22 18 18 18 19 19 19 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 32 32 35 35 17 17 34 34 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 36 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 9 9 9 9 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 36 36 36 36 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 36 36 36 36 37 37 37 37 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 19 16 19 2 13 2 13 17 20 17 20 21 22 21 22 18 36 18 36 21 27 21 27 34 37 34 37 19 23 19 23 18 23 18 23 24 25 26 24 25 26 31 32 31 32 36 38 36 38 33 34 33 34 35 36 35 36 17 37 17 37 29 38 29 38 -0.8009 -178.9876 179.2243 1.0376 179.9829 -0.4232 -0.0418 179.5521 135.0207 14.6616 -105.5566 -46.7666 -167.1257 72.6561 -1.5945 177.8874 -179.8146 -0.3327 1.115 -177.2924 -178.3718 3.2208 -178.748 -0.116 -0.353 178.279 -135.8441 42.602 45.7943 -135.7597 -0.4186 179.9882 178.2273 -1.3659 -178.4773 2.6759 3.0896 -175.7572 -179.055 1.7725 -0.6015 -179.774 -3.2255 178.5721 175.6255 -2.5769 0.8865 179.9976 179.1053 -1.7836 131.3923 -49.9892 -46.822 131.7965 1.8277 178.7787 -177.3351 -0.3841 -1.9744 -178.8796 177.2441 0.3389 167.57 48.5717 -72.1903 -15.5291 -134.5274 104.7105 0.332 -179.7064 -179.7367 0.2249 179.5681 1.014 -0.3636 -178.9176 -179.6778 -0.2894 0.2838 179.6722 -178.7612 0.4958 0.6303 179.8873 178.0336 -0.62 -2.7111 178.6353 -178.0927 0.4491 0.5533 179.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 636 A 612 A 976 636 1923.4554378104 38 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= 612 RedAO= T EigKep= 1.39D-06 NBF= 612 NBsUse= 607 1.00D-06 EigRej= 9.24D-07 NBFU= 607 Berny optimization. local minimum Step number 21 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00162 0.00908 0.01100 0.01153 0.01280 0.01681 0.01713 0.01785 0.01840 0.01883 0.02115 0.02174 0.02196 0.02211 0.02215 0.02231 0.02236 0.02248 0.02251 0.02253 0.02256 0.02263 0.02277 0.02280 0.02294 0.02327 0.02486 0.02524 0.02756 0.04598 0.07533 0.07677 0.10606 0.12188 0.14955 0.15841 0.15990 0.15998 0.15999 0.16000 0.16001 0.16003 0.16005 0.16014 0.16046 0.16095 0.16140 0.16419 0.21212 0.21964 0.22001 0.22036 0.22920 0.23461 0.23483 0.23726 0.24298 0.24338 0.24699 0.24796 0.24976 0.25010 0.25092 0.25144 0.26009 0.26851 0.29117 0.32785 0.34733 0.35015 0.35100 0.35287 0.35490 0.35528 0.35603 0.35677 0.35687 0.35708 0.35719 0.35763 0.35775 0.35791 0.35843 0.36120 0.36381 0.37709 0.39181 0.42856 0.42888 0.43714 0.43973 0.46365 0.46611 0.47243 0.47539 0.47575 0.47879 0.47959 0.48114 0.49136 0.50098 0.51394 0.53652 0.54546 0.55122 0.56469 0.84439 -4.80944182e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.04601 2.63367 2.63339 2.83342 2.63657 2.56720 2.55886 2.57816 2.64387 2.04741 2.65312 2.80137 2.04463 2.62898 2.04832 2.76081 2.58813 2.76182 2.36503 2.58689 2.80333 2.57283 2.04535 2.56829 2.04582 2.77907 2.05798 2.05840 2.06415 2.04999 2.63817 2.63159 2.04962 2.63478 2.04995 2.63485 2.05009 2.65098 2.65194 2.04555 2.10397 2.10424 2.07498 2.09727 2.11027 2.07435 1.96473 1.97119 1.95947 1.86135 1.84615 1.85175 2.10088 2.09037 2.09187 2.06764 2.10094 2.11447 2.08458 2.10856 2.09001 2.10393 2.08871 2.09055 2.10575 2.07969 2.09759 2.00719 2.13655 2.13906 2.09373 2.10889 2.08043 2.14354 2.12488 2.01472 2.14022 2.12585 2.01706 2.08396 2.09526 2.09905 1.90709 1.90716 1.92306 1.90294 1.91181 1.91164 2.09500 2.08724 2.10094 2.09830 2.08611 2.09876 2.09728 2.09681 2.08905 2.08779 2.10895 2.08632 2.10401 2.11081 2.06820 2.10529 2.09200 2.08586 -0.04688 -3.13335 3.09470 0.00823 3.13766 -0.00615 -0.00392 3.13545 2.52836 0.41909 -1.67379 -0.66723 -2.77650 1.41381 -0.01455 3.11491 -3.10173 0.02773 0.01606 -3.10826 -3.11338 0.04547 3.13898 -0.01186 -0.02002 3.11233 -2.33666 0.78603 0.82267 -2.33782 0.00591 -3.13346 3.13823 -0.00114 3.11655 0.00408 -0.00594 -3.11842 -3.11218 0.04184 0.01060 -3.11856 0.00740 -3.11639 3.11983 -0.00397 -0.01368 3.11665 3.11040 -0.04245 2.31948 -0.84245 -0.80444 2.31681 0.01775 3.05326 -3.11324 -0.07773 -0.01612 -3.05140 3.11376 0.07848 2.69325 0.61248 -1.48865 -0.55535 -2.63611 1.54594 0.00590 -3.14129 -3.13585 0.00013 3.13448 0.00182 -0.00695 -3.13961 -3.13050 0.00082 0.00549 3.13681 -3.11949 0.00504 0.01187 3.13641 3.11015 -0.01159 -0.04849 3.11295 -3.10914 0.02355 0.01253 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00004 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00005 0.00004 -0.00014 -0.00011 -0.00018 -0.00016 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00005 -0.00011 -0.00007 0.00002 0.00003 0.00004 0.00005 0.00011 0.00011 0.00008 0.00007 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 0.00009 0.00004 0.00009 -0.00004 -0.00001 -0.00005 -0.00002 0.00004 0.00001 0.00003 0.00000 -0.00002 -0.00005 -0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00004 -0.00004 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00005 0.00002 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00003 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00004 -0.00011 -0.00008 -0.00016 -0.00013 -0.00000 -0.00000 -0.00001 -0.00001 -0.00008 -0.00004 -0.00010 -0.00007 0.00001 0.00002 0.00003 0.00005 0.00011 0.00011 0.00008 0.00007 -0.00004 -0.00003 -0.00004 -0.00003 0.00005 0.00010 0.00005 0.00010 -0.00003 0.00003 -0.00004 0.00002 0.00004 -0.00003 0.00003 -0.00004 -0.00028 -0.00030 -0.00026 -0.00022 -0.00023 -0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00004 -0.00003 0.00001 0.00002 2.04601 2.63367 2.63339 2.83343 2.63656 2.56718 2.55884 2.57821 2.64389 2.04741 2.65312 2.80135 2.04463 2.62899 2.04832 2.76084 2.58813 2.76183 2.36500 2.58688 2.80333 2.57283 2.04535 2.56830 2.04582 2.77907 2.05798 2.05840 2.06415 2.04999 2.63817 2.63159 2.04962 2.63478 2.04995 2.63485 2.05009 2.65098 2.65194 2.04555 2.10397 2.10425 2.07497 2.09728 2.11029 2.07433 1.96473 1.97121 1.95945 1.86138 1.84614 1.85175 2.10088 2.09036 2.09188 2.06763 2.10093 2.11450 2.08458 2.10856 2.09000 2.10393 2.08870 2.09054 2.10574 2.07971 2.09758 2.00718 2.13656 2.13906 2.09374 2.10887 2.08044 2.14353 2.12490 2.01471 2.14023 2.12585 2.01705 2.08396 2.09529 2.09903 1.90709 1.90716 1.92305 1.90295 1.91182 1.91161 2.09500 2.08724 2.10094 2.09830 2.08611 2.09875 2.09728 2.09681 2.08905 2.08779 2.10895 2.08632 2.10400 2.11081 2.06820 2.10529 2.09200 2.08586 -0.04687 -3.13333 3.09469 0.00823 3.13765 -0.00616 -0.00391 3.13546 2.52838 0.41906 -1.67380 -0.66722 -2.77654 1.41379 -0.01456 3.11488 -3.10174 0.02771 0.01609 -3.10829 -3.11334 0.04546 3.13897 -0.01188 -0.01998 3.11236 -2.33676 0.78595 0.82251 -2.33796 0.00591 -3.13346 3.13822 -0.00115 3.11648 0.00404 -0.00605 -3.11849 -3.11217 0.04186 0.01063 -3.11852 0.00751 -3.11629 3.11990 -0.00389 -0.01372 3.11662 3.11036 -0.04248 2.31953 -0.84234 -0.80440 2.31691 0.01771 3.05329 -3.11329 -0.07771 -0.01608 -3.05143 3.11379 0.07844 2.69296 0.61218 -1.48891 -0.55557 -2.63635 1.54574 0.00591 -3.14130 -3.13585 0.00013 3.13448 0.00181 -0.00695 -3.13961 -3.13049 0.00082 0.00548 3.13680 -3.11949 0.00505 0.01188 3.13641 3.11019 -0.01161 -0.04845 3.11294 -3.10918 0.02352 0.01254 -3.13795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.000662 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.883203e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 18 18 19 19 21 23 23 23 28 29 29 30 30 32 32 34 34 36 37 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 19 17 20 18 36 21 27 21 22 23 24 25 26 29 30 37 31 32 33 34 35 36 37 38 1.0827 1.3937 1.3935 1.4994 1.3952 1.3585 1.3541 1.3643 1.3991 1.0834 1.404 1.4824 1.082 1.3912 1.0839 1.461 1.3696 1.4615 1.2515 1.3689 1.4835 1.3615 1.0824 1.3591 1.0826 1.4706 1.089 1.0893 1.0923 1.0848 1.3961 1.3926 1.0846 1.3943 1.0848 1.3943 1.0849 1.4028 1.4033 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 21 15 15 21 18 18 19 21 21 21 24 24 25 28 28 30 29 29 31 30 30 33 32 32 35 17 17 34 29 29 36 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 23 23 23 29 29 29 30 30 30 32 32 32 34 34 34 36 36 36 37 37 37 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 19 19 17 20 20 18 36 36 21 27 27 21 22 22 19 23 23 24 25 26 25 26 26 30 37 37 31 32 32 33 34 34 35 36 36 34 37 37 36 38 38 120.5484 120.564 118.8875 120.1647 120.9099 118.8517 112.5707 112.9411 112.2692 106.6477 105.7767 106.0977 120.3715 119.7695 119.8554 118.4671 120.3751 121.1503 119.4377 120.8115 119.7487 120.5461 119.674 119.7798 120.6505 119.1575 120.1831 115.0035 122.4153 122.5591 119.9619 120.8307 119.1996 122.8156 121.7468 115.4347 122.6255 121.8021 115.5689 119.4021 120.0496 120.2667 109.268 109.2721 110.183 109.0303 109.5384 109.5289 120.0349 119.5901 120.375 120.2239 119.5255 120.2499 120.1651 120.1386 119.6937 119.6214 120.8341 119.5374 120.5509 120.9403 118.4989 120.6243 119.8628 119.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 19 19 6 6 16 16 15 15 20 20 16 16 36 36 16 16 18 18 17 17 27 27 15 15 22 22 18 18 18 19 19 19 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 32 32 35 35 17 17 34 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 9 9 9 9 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 36 36 36 36 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 36 36 36 36 37 37 37 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 19 16 19 2 13 2 13 17 20 17 20 21 22 21 22 18 36 18 36 21 27 21 27 34 37 34 37 19 23 19 23 18 23 18 23 24 25 26 24 25 26 31 32 31 32 36 38 36 38 33 34 33 34 35 36 35 36 17 37 17 37 29 38 29 -2.686 -179.5278 177.3135 0.4717 179.7748 -0.3524 -0.2247 179.6481 144.8644 24.0119 -95.9011 -38.2293 -159.0817 81.0053 -0.8335 178.4713 -177.716 1.5888 0.9204 -178.0903 -178.3838 2.6055 179.8502 -0.6795 -1.1471 178.3233 -133.8805 45.0364 47.1356 -133.9474 0.3388 -179.5338 179.8075 -0.0651 178.5654 0.2338 -0.3405 -178.6721 -178.3148 2.3973 0.6074 -178.6806 0.424 -178.5561 178.7529 -0.2272 -0.7837 178.5712 178.2131 -2.4321 132.8965 -48.2686 -46.0913 132.7436 1.0169 174.939 -178.3756 -4.4535 -0.9239 -174.8326 178.4053 4.4966 154.3116 35.0927 -85.2933 -31.8193 -151.0382 88.5758 0.3383 -179.9827 -179.6712 0.0077 179.5923 0.1043 -0.3982 -179.8862 -179.3644 0.047 0.3145 179.7259 -178.7338 0.2887 0.6804 179.7029 178.1986 -0.6643 -2.7781 178.359 -178.1405 1.3493 0.7178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0359333108 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.20460959999986 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0.5131893 0.1021912 0.0931031 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= 625 625 625 625 625 MxSgAt= 38 MxSgA2= 38. 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= 612 RedAO= T EigKep= 1.51D-06 NBF= 612 NBsUse= 607 1.00D-06 EigRej= 9.92D-07 NBFU= 607 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= 625 625 625 625 625 MxSgAt= 38 MxSgA2= 38. 1 -1.19675453e+00 3.39237189e+00 -1.51333356e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1 6 6 6 6 6 6 1 6 9 9 9 1 1 6 6 6 6 6 8 7 1 6 1 1 1 1 1 6 6 1 6 1 6 1 6 6 1 -0.001757789 0.001117055 -0.000637303 -0.004921165 -0.003939500 0.000207257 0.001246527 -0.000240240 0.000833114 0.010849146 -0.008497434 0.007405807 -0.000513256 0.005521253 -0.002649219 0.001573635 0.000747819 0.000369730 0.003502493 -0.002798630 0.002919354 0.001771800 0.000302015 -0.000634860 -0.000025391 -0.004394766 0.001839347 -0.001364253 0.016320900 0.004360437 -0.014120403 -0.006750921 0.002708245 0.000289361 0.001562698 -0.017604935 -0.000194680 -0.001367459 0.000726372 -0.001328650 0.000231353 -0.000402220 -0.001576747 -0.002990721 -0.000993107 -0.000321864 0.013756291 0.006356451 0.001842315 -0.002783260 -0.001247539 0.007505858 0.002974969 0.000548762 -0.007857238 0.002256767 0.002071740 0.000447848 -0.020982820 -0.007059218 0.000019822 0.002826599 -0.000059584 -0.000282939 0.000007368 0.000026181 -0.001037255 0.007454757 0.001949123 -0.001688471 0.000405490 -0.000001664 0.001367671 0.000726327 -0.001337106 0.001030401 -0.000605202 0.002205546 0.000201558 0.000315612 -0.000130318 0.000468156 -0.001339766 0.000669168 0.001076739 -0.004263535 0.001830253 0.004882152 -0.001788514 -0.000841154 0.001398783 -0.000527725 -0.000330683 0.002876591 0.002674744 -0.003230404 0.001003733 0.000797745 -0.001014635 -0.000202974 0.004544035 -0.002550274 -0.000601755 0.000836785 -0.000354051 -0.001487313 0.000806762 0.000505228 -0.002278399 -0.002915611 0.003755469 -0.001794045 -0.000001241 -0.000209311 0.020982820 0.004544304 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1162.35339824774 -1162.35340634521 -0.000008097462 -1162.35340632201 0.000000023195 -1162.35340647735 -0.000000155342 -1162.35340648473 -0.000000007381 -1162.35340648692 -0.000000002187 -1162.35340648684 0.000000000085 -1162.35340648688 -0.000000000045 -1162.35340648688 0.000000000006 -1162.35340649 9 1.157782331391e+03 -6.545834277662e+03 2.313188940427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 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) PT63275.400S Mon Feb 6 19:32:26 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.167147 -0.743394 -0.336981 0.802780 -0.368712 1.158204 -0.499239 0.168954 -0.286302 -0.112459 -0.154349 -0.085338 0.162694 0.166498 0.682764 -0.805254 1.049801 -0.776102 -0.398138 -0.473155 0.149971 0.178788 -0.269354 0.176223 0.184277 0.199952 0.179166 0.155298 -0.237456 -0.336036 0.156175 -0.281698 0.155222 -0.638738 0.149449 1.327724 -0.727789 0.159408 -0.00000 -24.72102 -24.71958 -24.71569 -19.08226 -14.39455 -10.43577 -10.24957 -10.23069 -10.22900 -10.21274 -10.20673 -10.20012 -10.19247 -10.19205 -10.19110 -10.19050 -10.18955 -10.18476 -10.18388 -10.17583 -10.17469 -10.17410 -10.17369 -10.17325 -1.32316 -1.23768 -1.23223 -1.01723 -1.00456 -0.88419 -0.86489 -0.82584 -0.81154 -0.78901 -0.75976 -0.74929 -0.74658 -0.71499 -0.70870 -0.66918 -0.64099 -0.62963 -0.62028 -0.60500 -0.60220 -0.59753 -0.58868 -0.56454 -0.53189 -0.52906 -0.51295 -0.50734 -0.48517 -0.48320 -0.48004 -0.47642 -0.46888 -0.45860 -0.45491 -0.45107 -0.44656 -0.44395 -0.43732 -0.42939 -0.42253 -0.42183 -0.41584 -0.41492 -0.40970 -0.40356 -0.39874 -0.38226 -0.37258 -0.36715 -0.36054 -0.35992 -0.34987 -0.34539 -0.30116 -0.27706 -0.27380 -0.26102 -0.24905 -0.24634 -0.22149 -0.05188 -0.03768 -0.03613 -0.02397 -0.01551 0.00302 0.00685 0.01310 0.01591 0.02615 0.03042 0.03285 0.03851 0.03944 0.04548 0.04891 0.04979 0.05033 0.05768 0.05942 0.06289 0.06683 0.07215 0.07612 0.08378 0.08530 0.09197 0.09396 0.09903 0.10008 0.10107 0.10831 0.11186 0.11416 0.11779 0.12116 0.12306 0.12775 0.13000 0.13059 0.13450 0.14013 0.14356 0.14452 0.15028 0.15161 0.15448 0.15689 0.15852 0.16463 0.16667 0.16824 0.17037 0.17371 0.17815 0.18345 0.18500 0.18947 0.19204 0.19424 0.20071 0.20378 0.20630 0.20693 0.20874 0.20960 0.21233 0.21574 0.21799 0.22083 0.22215 0.22286 0.22461 0.22628 0.23029 0.23413 0.23735 0.23959 0.24372 0.24691 0.24991 0.25115 0.25209 0.25421 0.25713 0.25949 0.26551 0.26887 0.27037 0.27275 0.27586 0.27716 0.28102 0.28460 0.28674 0.29062 0.29543 0.29829 0.30388 0.30557 0.30978 0.31038 0.31820 0.32393 0.32677 0.33096 0.33371 0.33889 0.34208 0.34466 0.34825 0.35634 0.35972 0.36047 0.36200 0.36556 0.36943 0.37366 0.38174 0.38246 0.38853 0.39242 0.40020 0.40754 0.41255 0.42020 0.42425 0.43063 0.43697 0.44415 0.44860 0.46746 0.47238 0.48085 0.48750 0.48926 0.49078 0.50792 0.51468 0.51899 0.52943 0.53580 0.53775 0.54105 0.54525 0.55558 0.55687 0.55978 0.56739 0.56947 0.57176 0.58040 0.58853 0.59082 0.61027 0.61207 0.61376 0.61903 0.62014 0.62505 0.62880 0.63449 0.64228 0.64908 0.65440 0.66058 0.66774 0.67135 0.67400 0.68152 0.68736 0.68940 0.69449 0.69799 0.70177 0.70609 0.70851 0.71439 0.71581 0.72168 0.72706 0.72832 0.73216 0.73742 0.74581 0.75697 0.76269 0.76469 0.76554 0.76990 0.77480 0.78250 0.79075 0.79564 0.80558 0.81057 0.81670 0.82484 0.83664 0.84121 0.84750 0.84885 0.85758 0.86824 0.88316 0.88710 0.90519 0.91173 0.91506 0.92320 0.92847 0.93743 0.94806 0.95008 0.96437 0.96992 0.97187 0.97837 0.98009 0.99069 1.01251 1.02550 1.03216 1.03847 1.04149 1.05129 1.05830 1.06500 1.06557 1.07912 1.08080 1.08801 1.09155 1.10890 1.11594 1.12111 1.13660 1.14118 1.15105 1.15445 1.16033 1.17575 1.18245 1.20636 1.23816 1.26730 1.27804 1.28361 1.32198 1.32722 1.33673 1.35758 1.37556 1.38166 1.38789 1.40775 1.41289 1.41987 1.42429 1.43539 1.44338 1.46097 1.47351 1.47385 1.47691 1.48356 1.48589 1.49543 1.50164 1.50836 1.50987 1.52039 1.52468 1.52607 1.53435 1.53684 1.54280 1.55436 1.55899 1.56804 1.57351 1.57529 1.58237 1.58462 1.59132 1.59904 1.60549 1.62180 1.63480 1.64108 1.65414 1.66228 1.67595 1.68059 1.69032 1.69852 1.71685 1.71945 1.72956 1.73286 1.74542 1.75189 1.76071 1.77004 1.77357 1.78000 1.78918 1.79136 1.80858 1.81656 1.82237 1.83230 1.83617 1.85005 1.86667 1.87572 1.90623 1.90696 1.91018 1.92086 1.93533 1.93734 1.93987 1.94628 1.95093 1.96002 1.96654 1.97254 1.97438 1.98618 2.00077 2.00537 2.01552 2.02803 2.03669 2.04380 2.05861 2.06002 2.06620 2.06958 2.08044 2.09926 2.10519 2.11310 2.11794 2.15080 2.16278 2.17188 2.18234 2.19828 2.20975 2.24085 2.25925 2.28821 2.30239 2.31446 2.35784 2.36602 2.37437 2.39547 2.40152 2.40276 2.40751 2.42555 2.43067 2.44066 2.46226 2.47043 2.47493 2.48770 2.49163 2.57000 2.57817 2.58697 2.60663 2.62137 2.64247 2.65336 2.66358 2.66928 2.67606 2.68250 2.68550 2.69735 2.70549 2.71286 2.73226 2.73615 2.75896 2.76435 2.76680 2.76932 2.77332 2.78677 2.79707 2.80691 2.81286 2.81536 2.81808 2.82631 2.84916 2.85806 2.86185 2.87701 2.87992 2.88993 2.90138 2.90585 2.91703 2.92912 2.93511 2.94333 2.95568 2.96683 2.97437 2.97889 2.98520 2.99382 3.00107 3.03012 3.04240 3.06453 3.08822 3.10370 3.11028 3.19870 3.20312 3.21092 3.21748 3.27625 3.28627 3.34689 3.35520 3.37179 3.38478 3.38664 3.39745 3.49412 3.49724 3.51237 3.52765 3.56599 3.56783 3.58946 3.61362 3.62521 3.65836 3.67757 3.71208 3.73154 3.74006 3.74492 3.75146 3.76306 3.76564 3.77553 3.78449 3.79654 3.82698 3.86861 3.90616 3.90882 3.92098 3.95642 3.95804 3.99535 4.02448 4.04398 4.10190 4.14484 4.15207 4.15860 4.15994 4.16494 4.19457 4.24218 4.34770 4.42083 4.56381 4.70930 4.84267 4.84881 4.89816 4.92261 4.93217 5.11899 5.20027 5.31418 5.79868 6.32146 6.34175 6.36276 6.37996 6.38657 6.41710 6.46728 6.71178 6.73346 23.49939 23.59866 23.67005 23.77010 23.86054 23.91367 23.93160 23.94368 23.95762 23.96120 23.96263 24.05537 24.05835 24.08066 24.09986 24.12154 24.13961 24.18101 24.19520 35.57236 50.08245 66.74932 66.76474 66.81521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.171871 -0.623710 -0.357016 0.791428 -0.462819 1.203753 -0.571256 0.171330 -0.240061 -0.129730 -0.145130 -0.096991 0.166130 0.169010 0.717914 -0.852594 0.962996 -0.674228 -0.443039 -0.481142 0.151277 0.179915 -0.263343 0.179714 0.179351 0.203218 0.180568 0.157277 -0.215213 -0.348320 0.158066 -0.272889 0.157087 -0.682965 0.152313 1.371621 -0.726177 0.161784 -0.00000 -1.28548422e+00 3.50573235e+00 -1.52770459e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2674 8.9107 -3.8830 10.2545 -146.8028 -114.0986 -137.6910 -16.8279 -8.2293 2.7660 -13.9386 18.7655 -4.8269 -16.8279 -8.2293 2.7660 -86.5628 98.8845 11.4969 14.0432 -21.3052 -2.6205 17.5822 10.1550 -34.6260 -0.6420 -11460.9223 -1750.5292 -768.1936 15.8201 -296.9458 -135.9415 -21.2970 82.9987 8.1140 -2036.6641 -2036.3366 -428.5424 86.2549 43.9035 -26.0256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1162.3534065 5.955E-9 7.0E-6 -10.1540176,14.3151004,-4.1610828,12.9959209,-4.8922508,0.3898122 C01 [X(C19H14F3N1O1)] 1.20188 3.3176313 1.9558418 0.000000930 -0.000000789 0.000003707 -0.000000562 -0.000006255 0.000007469 0.000008822 0.000000983 0.000001883 -0.000007030 0.000011756 0.000036770 -0.000013468 0.000002901 -0.000003464 0.000017458 -0.000005051 0.000010635 0.000002111 0.000002169 -0.000001342 -0.000000255 0.000001290 0.000002857 -0.000003917 0.000002533 0.000000708 0.000002454 -0.000011222 -0.000004061 0.000003323 -0.000002414 -0.000000716 0.000000401 -0.000006147 -0.000022045 0.000001755 0.000000326 0.000004875 -0.000002186 -0.000002932 -0.000000465 -0.000017550 0.000006189 -0.000001555 0.000004686 -0.000030220 -0.000005585 0.000003052 0.000013959 -0.000000711 0.000005055 -0.000008848 -0.000006579 0.000000648 -0.000001270 -0.000005293 0.000001973 0.000019116 0.000008848 0.000001374 0.000004108 0.000004633 0.000000532 0.000000892 0.000000412 -0.000007543 0.000002614 -0.000007152 0.000000055 -0.000000349 -0.000004305 0.000001743 0.000001108 -0.000002721 0.000002801 0.000002237 -0.000003806 -0.000001160 0.000001762 -0.000002228 0.000000574 0.000001469 0.000000801 0.000000697 0.000001192 -0.000001049 -0.000000246 -0.000000748 0.000000235 -0.000000328 0.000000301 -0.000001272 -0.000001836 0.000000396 -0.000002184 -0.000001130 -0.000000683 -0.000002691 0.000000243 0.000000312 -0.000003497 -0.000001029 -0.000000527 -0.000002443 -0.000001926 -0.000003094 0.000001527 -0.000000552 0.000001640 -0.000001026 0.000000031 0.000001296 0.000000827 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6567,-2.2882,.3451;-3.7022,-1.778,.3755;-3.5564,-.5136,-.1923;-4.7078,.1292,-.9058;-2.3275,.1464,-.166;-1.2194,-.4459,.4495;-1.3716,-1.7206,1.0178;-.5243,-2.1943,1.4956;-2.599,-2.3745,.983;-4.7409,1.4764,-.7345;-5.9103,-.3431,-.5001;-4.6578,-.0721,-2.2543;-2.6996,-3.3551,1.4337;-2.2287,1.1182,-.6348;.0753,.2732,.5146;1.3231,-.4076,.1774;2.5213,.426,.2518;2.4185,1.739,.6253;.0873,1.5947,.8742;1.3579,-1.6065,-.18;1.229,2.3302,.9242;-.8189,2.1193,1.1494;1.1991,3.7124,1.4255;.2376,4.1621,1.1822;1.9911,4.286,.9459;1.3442,3.7238,2.5081;3.2891,2.3762,.712;5.8737,-2.7923,.5553;5.554,-1.8454,.1333;6.411,-1.1287,-.7038;7.3957,-1.5177,-.9394;5.9894,.0874,-1.2401;6.6429,.6479,-1.9;4.721,.5825,-.9403;4.3937,1.5194,-1.3785;3.854,-.1256,-.0948;4.2865,-1.3522,.4324;3.6295,-1.9139,1.0839; Gaussian 16 GINC-GALAPAGAR MLEIFERM Optimization CONF2 octanol EM64L-G16RevC.01 108 C1[X(C19H14F3NO)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6567,-2.2882,.3451;-3.7022,-1.778,.3755;-3.5564,-.5136,-.1923;-4.7078,.1292,-.9058;-2.3275,.1464,-.166;-1.2194,-.4459,.4495;-1.3716,-1.7206,1.0178;-.5243,-2.1943,1.4956;-2.599,-2.3745,.983;-4.7409,1.4764,-.7345;-5.9103,-.3431,-.5001;-4.6578,-.0721,-2.2543;-2.6996,-3.3551,1.4337;-2.2287,1.1182,-.6348;.0753,.2732,.5146;1.3231,-.4076,.1774;2.5213,.426,.2518;2.4185,1.739,.6253;.0873,1.5947,.8742;1.3579,-1.6065,-.18;1.229,2.3302,.9242;-.8189,2.1193,1.1494;1.1991,3.7124,1.4255;.2376,4.1621,1.1822;1.9911,4.286,.9459;1.3442,3.7238,2.5081;3.2891,2.3762,.712;5.8737,-2.7923,.5553;5.554,-1.8454,.1333;6.411,-1.1287,-.7038;7.3957,-1.5177,-.9394;5.9894,.0874,-1.2401;6.6429,.6479,-1.9;4.721,.5825,-.9403;4.3937,1.5194,-1.3785;3.854,-.1256,-.0948;4.2865,-1.3522,.4324;3.6295,-1.9139,1.0839; Optimization CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 12 12 12 12 16 14 1 12 1 1 1 1 1 12 12 1 12 1 12 1 12 12 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 1 0 1 1 1 1 1 0 0 1 0 1 0 1 0 0 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/fluridone/gaussian/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 18 18 19 19 21 23 23 23 28 29 29 30 30 32 32 34 34 36 37 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 19 17 20 18 36 21 27 21 22 23 24 25 26 29 30 37 31 32 33 34 35 36 37 38 1.0827 1.3937 1.3935 1.4994 1.3952 1.3585 1.3541 1.3643 1.3991 1.0834 1.404 1.4824 1.082 1.3912 1.0839 1.461 1.3696 1.4615 1.2515 1.3689 1.4835 1.3615 1.0824 1.3591 1.0826 1.4706 1.089 1.0893 1.0923 1.0848 1.3961 1.3926 1.0846 1.3943 1.0848 1.3943 1.0849 1.4028 1.4033 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 21 15 15 21 18 18 19 21 21 21 24 24 25 28 28 30 29 29 31 30 30 33 32 32 35 17 17 34 29 29 36 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 23 23 23 29 29 29 30 30 30 32 32 32 34 34 34 36 36 36 37 37 37 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 19 19 17 20 20 18 36 36 21 27 27 21 22 22 19 23 23 24 25 26 25 26 26 30 37 37 31 32 32 33 34 34 35 36 36 34 37 37 36 38 38 120.5484 120.564 118.8875 120.1647 120.9099 118.8517 112.5707 112.9411 112.2692 106.6477 105.7767 106.0977 120.3715 119.7695 119.8554 118.4671 120.3751 121.1503 119.4377 120.8115 119.7487 120.5461 119.674 119.7798 120.6505 119.1575 120.1831 115.0035 122.4153 122.5591 119.9619 120.8307 119.1996 122.8156 121.7468 115.4347 122.6255 121.8021 115.5689 119.4021 120.0496 120.2667 109.268 109.2721 110.183 109.0303 109.5384 109.5289 120.0349 119.5901 120.375 120.2239 119.5255 120.2499 120.1651 120.1386 119.6937 119.6214 120.8341 119.5374 120.5509 120.9403 118.4989 120.6243 119.8628 119.511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 19 19 6 6 16 16 15 15 20 20 16 16 36 36 16 16 18 18 17 17 27 27 15 15 22 22 18 18 18 19 19 19 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 32 32 35 35 17 17 34 34 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 36 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 9 9 9 9 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 36 36 36 36 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 36 36 36 36 37 37 37 37 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 19 16 19 2 13 2 13 17 20 17 20 21 22 21 22 18 36 18 36 21 27 21 27 34 37 34 37 19 23 19 23 18 23 18 23 24 25 26 24 25 26 31 32 31 32 36 38 36 38 33 34 33 34 35 36 35 36 17 37 17 37 29 38 29 38 -2.686 -179.5278 177.3135 0.4717 179.7748 -0.3524 -0.2247 179.6481 144.8644 24.0119 -95.9011 -38.2293 -159.0817 81.0053 -0.8335 178.4713 -177.716 1.5888 0.9204 -178.0903 -178.3838 2.6055 179.8502 -0.6795 -1.1471 178.3233 -133.8805 45.0364 47.1356 -133.9474 0.3388 -179.5338 179.8075 -0.0651 178.5654 0.2338 -0.3405 -178.6721 -178.3148 2.3973 0.6074 -178.6806 0.424 -178.5561 178.7529 -0.2272 -0.7837 178.5712 178.2131 -2.4321 132.8965 -48.2686 -46.0913 132.7436 1.0169 174.939 -178.3756 -4.4535 -0.9239 -174.8326 178.4053 4.4966 154.3116 35.0927 -85.2933 -31.8193 -151.0382 88.5758 0.3383 -179.9827 -179.6712 0.0077 179.5923 0.1043 -0.3982 -179.8862 -179.3644 0.047 0.3145 179.7259 -178.7338 0.2887 0.6804 179.7029 178.1986 -0.6643 -2.7781 178.359 -178.1405 1.3493 0.7178 -179.7924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00160 0.00897 0.00908 0.01034 0.01095 0.01547 0.01611 0.01652 0.01713 0.01731 0.01779 0.01799 0.01811 0.01885 0.02021 0.02048 0.02272 0.02303 0.02374 0.02416 0.02515 0.02620 0.02623 0.02681 0.02842 0.02859 0.02869 0.02923 0.03025 0.04743 0.05976 0.06110 0.10780 0.11164 0.11313 0.11478 0.11956 0.12096 0.12141 0.12156 0.12364 0.12701 0.12900 0.12924 0.12954 0.13863 0.17759 0.17852 0.18198 0.18297 0.19074 0.19155 0.19171 0.19333 0.19371 0.19500 0.19577 0.20306 0.20553 0.20767 0.21103 0.22283 0.23334 0.23888 0.23933 0.24121 0.26138 0.28463 0.29373 0.30958 0.31846 0.32082 0.32724 0.33295 0.34421 0.34547 0.35245 0.35371 0.35496 0.35593 0.35671 0.35716 0.35812 0.35936 0.36041 0.36145 0.36280 0.36531 0.37619 0.38566 0.40154 0.40977 0.41558 0.42159 0.42870 0.43946 0.45580 0.45805 0.46050 0.46201 0.46629 0.48011 0.49831 0.50060 0.50408 0.53366 0.66365 Angle between quadratic step and forces= 73.13 degrees. 1 2 0.00013744 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.04601 2.63367 2.63339 2.83342 2.63657 2.56720 2.55886 2.57816 2.64387 2.04741 2.65312 2.80137 2.04463 2.62898 2.04832 2.76081 2.58813 2.76182 2.36503 2.58689 2.80333 2.57283 2.04535 2.56829 2.04582 2.77907 2.05798 2.05840 2.06415 2.04999 2.63817 2.63159 2.04962 2.63478 2.04995 2.63485 2.05009 2.65098 2.65194 2.04555 2.10397 2.10424 2.07498 2.09727 2.11027 2.07435 1.96473 1.97119 1.95947 1.86135 1.84615 1.85175 2.10088 2.09037 2.09187 2.06764 2.10094 2.11447 2.08458 2.10856 2.09001 2.10393 2.08871 2.09055 2.10575 2.07969 2.09759 2.00719 2.13655 2.13906 2.09373 2.10889 2.08043 2.14354 2.12488 2.01472 2.14022 2.12585 2.01706 2.08396 2.09526 2.09905 1.90709 1.90716 1.92306 1.90294 1.91181 1.91164 2.09500 2.08724 2.10094 2.09830 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0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00018 0.00010 0.00014 0.00016 0.00007 0.00012 -0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00005 0.00003 -0.00014 -0.00011 -0.00018 -0.00015 -0.00000 -0.00000 -0.00002 -0.00002 -0.00009 -0.00007 -0.00013 -0.00011 0.00000 0.00005 0.00003 0.00008 0.00013 0.00013 0.00011 0.00011 -0.00004 -0.00005 -0.00004 -0.00005 0.00004 0.00008 0.00004 0.00008 -0.00006 0.00007 -0.00005 0.00007 0.00006 -0.00007 0.00002 -0.00011 -0.00033 -0.00035 -0.00030 -0.00020 -0.00022 -0.00018 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00004 -0.00000 -0.00004 -0.00004 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00005 -0.00003 0.00011 0.00004 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00004 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-0.00011 -0.00018 -0.00015 -0.00000 -0.00000 -0.00002 -0.00002 -0.00009 -0.00007 -0.00013 -0.00011 0.00000 0.00005 0.00003 0.00008 0.00013 0.00013 0.00011 0.00011 -0.00004 -0.00005 -0.00004 -0.00005 0.00004 0.00008 0.00004 0.00008 -0.00006 0.00007 -0.00005 0.00007 0.00006 -0.00007 0.00002 -0.00011 -0.00033 -0.00035 -0.00030 -0.00020 -0.00022 -0.00018 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00004 -0.00000 -0.00004 -0.00004 -0.00000 0.00000 2.04601 2.63368 2.63338 2.83342 2.63654 2.56715 2.55883 2.57828 2.64391 2.04741 2.65311 2.80134 2.04462 2.62900 2.04832 2.76086 2.58813 2.76185 2.36498 2.58687 2.80333 2.57284 2.04535 2.56829 2.04582 2.77907 2.05798 2.05840 2.06415 2.04999 2.63816 2.63159 2.04962 2.63478 2.04995 2.63485 2.05009 2.65098 2.65194 2.04555 2.10397 2.10426 2.07496 2.09727 2.11029 2.07434 1.96475 1.97122 1.95943 1.86139 1.84613 1.85173 2.10088 2.09036 2.09188 2.06762 2.10092 2.11451 2.08459 2.10857 2.08999 2.10394 2.08871 2.09053 2.10574 2.07971 2.09758 2.00718 2.13656 2.13906 2.09375 2.10886 2.08044 2.14353 2.12490 2.01470 2.14024 2.12585 2.01704 2.08396 2.09529 2.09903 1.90709 1.90716 1.92305 1.90295 1.91183 1.91161 2.09500 2.08724 2.10094 2.09830 2.08611 2.09875 2.09728 2.09681 2.08905 2.08779 2.10895 2.08632 2.10399 2.11083 2.06820 2.10529 2.09200 2.08586 -0.04688 -3.13333 3.09468 0.00823 3.13765 -0.00617 -0.00391 3.13546 2.52854 0.41919 -1.67364 -0.66707 -2.77643 1.41393 -0.01456 3.11487 -3.10171 0.02772 0.01608 -3.10829 -3.11334 0.04548 3.13898 -0.01187 -0.01997 3.11236 -2.33680 0.78592 0.82249 -2.33798 0.00591 -3.13346 3.13822 -0.00115 3.11646 0.00401 -0.00607 -3.11852 -3.11218 0.04189 0.01063 -3.11849 0.00753 -3.11626 3.11994 -0.00385 -0.01372 3.11661 3.11036 -0.04250 2.31952 -0.84237 -0.80441 2.31689 0.01769 3.05333 -3.11329 -0.07765 -0.01606 -3.05147 3.11378 0.07837 2.69292 0.61213 -1.48895 -0.55555 -2.63634 1.54576 0.00591 -3.14129 -3.13585 0.00013 3.13448 0.00182 -0.00694 -3.13961 -3.13050 0.00082 0.00548 3.13680 -3.11949 0.00504 0.01188 3.13641 3.11019 -0.01159 -0.04845 3.11295 -3.10918 0.02351 0.01252 -3.13797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.000792 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.949409e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 16 16 17 17 18 18 19 19 21 23 23 23 28 29 29 30 30 32 32 34 34 36 37 2 3 9 4 5 10 11 12 6 14 7 15 8 9 13 16 19 17 20 18 36 21 27 21 22 23 24 25 26 29 30 37 31 32 33 34 35 36 37 38 1.0827 1.3937 1.3935 1.4994 1.3952 1.3585 1.3541 1.3643 1.3991 1.0834 1.404 1.4824 1.082 1.3912 1.0839 1.461 1.3696 1.4615 1.2515 1.3689 1.4835 1.3615 1.0824 1.3591 1.0826 1.4706 1.089 1.0893 1.0923 1.0848 1.3961 1.3926 1.0846 1.3943 1.0848 1.3943 1.0849 1.4028 1.4033 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 6 6 16 15 15 17 16 16 18 17 17 21 15 15 21 18 18 19 21 21 21 24 24 25 28 28 30 29 29 31 30 30 33 32 32 35 17 17 34 29 29 36 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 23 23 23 29 29 29 30 30 30 32 32 32 34 34 34 36 36 36 37 37 37 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 15 15 8 9 9 7 13 13 16 19 19 17 20 20 18 36 36 21 27 27 21 22 22 19 23 23 24 25 26 25 26 26 30 37 37 31 32 32 33 34 34 35 36 36 34 37 37 36 38 38 120.5484 120.564 118.8875 120.1647 120.9099 118.8517 112.5707 112.9411 112.2692 106.6477 105.7767 106.0977 120.3715 119.7695 119.8554 118.4671 120.3751 121.1503 119.4377 120.8115 119.7487 120.5461 119.674 119.7798 120.6505 119.1575 120.1831 115.0035 122.4153 122.5591 119.9619 120.8307 119.1996 122.8156 121.7468 115.4347 122.6255 121.8021 115.5689 119.4021 120.0496 120.2667 109.268 109.2721 110.183 109.0303 109.5384 109.5289 120.0349 119.5901 120.375 120.2239 119.5255 120.2499 120.1651 120.1386 119.6937 119.6214 120.8341 119.5374 120.5509 120.9403 118.4989 120.6243 119.8628 119.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 15 15 5 5 7 7 6 6 8 8 6 6 19 19 6 6 16 16 15 15 20 20 16 16 36 36 16 16 18 18 17 17 27 27 15 15 22 22 18 18 18 19 19 19 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 32 32 35 35 17 17 34 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 9 9 9 9 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 36 36 36 36 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 36 36 36 36 37 37 37 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 15 7 15 8 9 8 9 16 19 16 19 2 13 2 13 17 20 17 20 21 22 21 22 18 36 18 36 21 27 21 27 34 37 34 37 19 23 19 23 18 23 18 23 24 25 26 24 25 26 31 32 31 32 36 38 36 38 33 34 33 34 35 36 35 36 17 37 17 37 29 38 29 -2.686 -179.5278 177.3135 0.4717 179.7748 -0.3524 -0.2247 179.6481 144.8644 24.0119 -95.9011 -38.2293 -159.0817 81.0053 -0.8335 178.4713 -177.716 1.5888 0.9204 -178.0903 -178.3838 2.6055 179.8502 -0.6795 -1.1471 178.3233 -133.8805 45.0364 47.1356 -133.9474 0.3388 -179.5338 179.8075 -0.0651 178.5654 0.2338 -0.3405 -178.6721 -178.3148 2.3973 0.6074 -178.6806 0.424 -178.5561 178.7529 -0.2272 -0.7837 178.5712 178.2131 -2.4321 132.8965 -48.2686 -46.0913 132.7436 1.0169 174.939 -178.3756 -4.4535 -0.9239 -174.8326 178.4053 4.4966 154.3116 35.0927 -85.2933 -31.8193 -151.0382 88.5758 0.3383 -179.9827 -179.6712 0.0077 179.5923 0.1043 -0.3982 -179.8862 -179.3644 0.047 0.3145 179.7259 -178.7338 0.2887 0.6804 179.7029 178.1986 -0.6643 -2.7781 178.359 -178.1405 1.3493 0.7178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 636 A 612 A 612 976 636 85 85 1912.5454778836 38 38 38 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 -0.0359460757 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.082704 0.000000 2.156030 1.393676 0.000000 2.722326 2.508094 1.499384 0.000000 3.407913 2.426245 1.395214 2.492730 0.000000 3.901287 2.818586 2.424444 3.786360 1.399077 0.000000 3.401049 2.418255 2.773947 4.272357 2.408548 1.403973 0.000000 4.290688 3.395235 3.855897 5.354284 3.389986 2.152897 1.081971 0.000000 2.156065 1.393532 2.400150 3.779324 2.783699 2.430534 1.391198 2.144733 0.000000 3.917240 3.591977 2.378513 1.358506 2.813635 4.183019 4.964280 6.018983 4.729371 0.000000 2.463523 2.775076 2.380015 1.354090 3.631467 4.787086 4.980114 6.034837 4.158184 2.175570 0.000000 3.415812 3.277076 2.379053 1.364306 3.136745 4.390045 4.921776 5.970956 4.474354 2.171340 2.172410 0.000000 2.480726 2.147650 3.384101 4.652644 3.867611 3.409300 2.146679 2.466419 1.083925 5.675561 4.808373 5.311720 0.000000 4.296391 3.402962 2.149783 2.682884 1.083444 2.154172 3.394787 4.291473 3.866943 2.539602 3.963302 3.152818 4.950860 0.000000 5.383431 4.300754 3.782577 4.991630 2.500498 1.482423 2.514348 2.722298 3.792310 5.118904 6.102135 5.494348 4.659345 2.709815 0.000000 6.270861 5.212662 4.894691 6.150956 3.708376 2.557380 3.113160 2.888459 4.461064 6.415107 7.265361 6.465099 5.142815 3.950062 1.460960 0.000000 7.674595 6.603428 6.165916 7.327238 4.874768 3.846056 4.510973 4.205787 5.881740 7.403737 8.499882 7.620248 6.553709 4.881309 2.464821 1.461494 0.000000 8.145901 7.063664 6.437581 7.464621 5.068224 4.247254 5.146609 4.988858 6.498024 7.292107 8.658530 7.851514 7.266254 4.854833 2.766141 2.451180 1.368924 0.000000 6.153209 5.097455 4.342663 5.320630 3.001737 2.460021 3.624907 3.888060 4.793976 5.090458 6.450890 5.922946 5.707899 2.804930 1.369581 2.454002 2.770855 2.348947 0.000000 6.075893 5.093453 5.034399 6.350817 4.081089 2.895860 2.982917 2.587633 4.195206 6.856198 7.384122 6.545702 4.703711 4.527066 2.379277 1.251519 2.381382 3.600786 3.601877 0.000000 7.503779 6.441711 5.677526 6.590895 4.313481 3.731850 4.814617 4.885873 6.065566 6.254615 7.755305 7.108360 6.929357 3.981854 2.393731 2.839335 2.397431 1.361482 1.359080 4.090604 0.000000 5.899312 4.909349 4.028226 4.827899 2.810405 2.688951 3.881708 4.337547 4.836387 4.398236 5.891226 5.578965 5.795444 2.484589 2.147210 3.452286 3.850909 3.301517 1.082600 4.515230 2.071032 0.000000 8.453645 7.434344 6.564372 7.291502 5.261691 4.908429 6.024233 6.153368 7.188241 6.704340 8.408181 7.884567 8.071473 4.766987 3.731006 4.306650 3.731735 2.453891 2.454508 5.558159 1.470621 2.585764 0.000000 8.140110 7.173432 6.176269 6.714281 4.952063 4.888088 6.101060 6.409647 7.128338 5.972575 7.805329 7.328225 8.074605 4.318498 3.949131 4.803170 4.476539 3.307289 2.590211 6.032226 2.098981 2.300071 1.089038 0.000000 9.368823 8.337390 7.423424 8.098406 6.084639 5.739755 6.884202 6.973125 8.089060 7.485812 9.271008 8.569875 8.979282 5.508212 4.467550 4.802786 3.957576 2.602448 3.297433 6.032436 2.099196 3.554171 1.089257 1.773718 0.000000 8.765474 7.764295 7.018824 7.823252 5.781830 5.310021 6.264011 6.288149 7.420499 7.252111 8.843983 8.550632 8.222990 5.425169 4.182211 4.743542 4.165547 2.939173 2.963557 5.969774 2.112888 3.016509 1.092299 1.781793 1.781868 0.000000 9.221026 8.139385 7.485310 8.462700 6.106455 5.325400 6.212825 6.003828 7.570502 8.208676 9.669127 8.828721 8.320657 5.817394 3.845807 3.449698 2.145842 1.082352 3.299824 4.515219 2.071447 4.139162 2.581182 3.566814 2.320918 2.970626 0.000000 10.544554 9.631150 9.730234 11.074205 8.741590 7.471874 7.338639 6.494237 8.493755 11.513222 12.081947 11.234105 8.636474 9.075010 6.559001 5.151390 4.657048 5.698747 7.268423 4.726377 6.924454 8.322674 8.057276 8.973439 8.082654 8.172484 5.780869 0.000000 10.222545 9.259678 9.213015 10.501645 8.134827 6.923754 6.982948 6.238841 8.214256 10.852326 11.579643 10.636107 8.490700 8.363198 5.886494 4.468737 3.790914 4.787656 6.501458 4.214555 6.063531 7.573996 7.178054 8.090460 7.137873 7.374210 4.825696 1.084808 0.000000 11.177644 10.191397 9.999469 11.191587 8.847406 7.747250 7.992672 7.353316 9.250850 11.452173 12.347978 11.226711 9.619195 8.927311 6.602375 5.213713 4.296541 5.092149 7.063757 5.102594 6.439448 8.139712 7.425215 8.346294 7.181617 7.715935 4.902572 2.154494 1.396059 0.000000 12.145129 11.178576 11.023356 12.215076 9.894817 8.791910 8.985332 8.313396 10.213900 12.502110 13.364907 12.210858 10.531943 9.983397 7.675260 6.273360 5.381137 6.150303 8.147940 6.085972 7.503729 9.223310 8.446533 9.380805 8.151458 8.716591 5.895225 2.485015 2.156338 1.084615 0.000000 11.022566 10.000925 9.621969 10.702573 8.386212 7.423387 7.908926 7.424189 9.206764 10.831671 11.930464 10.696633 9.721046 8.304581 6.171768 4.901884 3.790597 4.354190 6.448102 5.044199 5.689950 7.496104 6.572195 7.453520 6.196272 6.989356 4.042459 3.395468 2.410693 1.394265 2.154997 0.000000 11.888809 10.866739 10.406358 11.406032 9.150249 8.278480 8.851877 8.424814 10.142020 11.473299 12.669850 11.329213 10.696749 8.973695 7.007483 5.807738 4.654858 5.041153 7.181198 5.997691 6.333738 8.194056 7.077126 7.929576 6.555484 7.547803 4.588892 4.295952 3.396578 2.154241 2.485766 1.084786 0.000000 9.891121 8.846121 8.383078 9.439754 7.104259 6.186860 6.801273 6.415369 8.125581 9.506218 10.680531 9.492980 8.729554 6.976930 4.877980 3.711420 2.506834 3.014906 5.078197 4.084104 4.327118 6.117050 5.272256 6.117121 4.972486 5.758618 2.828018 3.867138 2.782342 2.416656 3.400706 1.394305 2.149266 0.000000 9.968882 8.915925 8.291229 9.219210 6.966319 6.221810 7.034071 6.799921 8.344889 9.157359 10.507721 9.231984 9.054498 6.676047 4.877036 3.944918 2.712836 2.822186 4.860641 4.519251 3.996852 5.824189 4.783039 5.551081 4.339299 5.409699 2.514874 4.951832 3.867041 3.396604 4.292836 2.148555 2.467904 1.084861 0.000000 8.792217 7.749109 7.421228 8.603966 6.187916 5.112600 5.575702 5.096888 6.918143 8.766325 9.775125 8.781677 7.464275 6.231999 3.848294 2.561036 1.483461 2.460899 4.252880 2.903577 3.736264 5.331388 4.908183 5.752757 4.900619 5.281332 2.688752 3.407724 2.428926 2.813391 3.898003 2.432515 3.411057 1.402837 2.155326 0.000000 8.992526 8.000307 7.912333 9.213239 6.808025 5.580077 5.700203 4.998332 6.982762 9.531889 10.288944 9.426449 7.336201 7.049063 4.514804 3.120721 2.512118 3.616942 5.149107 3.002722 4.811424 6.215353 6.014026 6.882158 6.109184 6.223507 3.869675 2.146624 1.392576 2.419579 3.402344 2.787358 3.872089 2.411639 3.396601 1.403347 0.000000 8.327512 7.367129 7.431468 8.811608 6.425968 5.105858 5.005217 4.183510 6.246329 9.212188 9.797122 9.122240 6.500491 6.816573 4.211931 2.900012 2.719531 3.875675 4.990188 2.617616 4.878522 6.004944 6.138314 6.959415 6.414265 6.247828 4.319707 2.467233 2.147589 3.398450 4.293585 3.869809 4.954546 3.394234 4.293634 2.153523 1.082460 0.000000 C19H14F3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7659,-2.1974,-.774;3.8085,-1.6953,-.7142;3.6765,-.5041,-.003;4.8491,.0645,.7386;2.4442,.144,.0872;1.3182,-.385,-.5527;1.4565,-1.5865,-1.2658;.5953,-2.0109,-1.7646;2.6875,-2.2294,-1.3468;4.8696,1.4227,.7189;6.0388,-.3487,.2414;4.8472,-.2874,2.0567;2.777,-3.1523,-1.9082;2.3572,1.0561,.6656;.0186,.3255,-.4921;-1.2135,-.3997,-.1912;-2.4175,.4265,-.1303;-2.3341,1.774,-.3569;-.0123,1.6789,-.7001;-1.23,-1.6314,.0299;-1.1587,2.4053,-.6279;.8811,2.2389,-.9453;-1.1529,3.8353,-.9712;-.1857,4.2632,-.7118;-1.9305,4.3445,-.4032;-1.3359,3.967,-2.04;-3.2103,2.4093,-.3415;-5.7629,-2.7664,-.6793;-5.4332,-1.8702,-.1646;-6.2639,-1.2595,.7768;-7.2378,-1.6811,1.0006;-5.8297,-.1078,1.4317;-6.4624,.3694,2.1725;-4.5748,.4289,1.1464;-4.237,1.3135,1.6758;-3.7346,-.1722,.1973;-4.1794,-1.3355,-.4494;-3.5428,-1.8147,-1.1821; 0.5131893 0.1021912 0.0931031 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= 612 RedAO= T EigKep= 1.51D-06 NBF= 612 NBsUse= 607 1.00D-06 EigRej= 9.92D-07 NBFU= 607 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= 625 625 625 625 625 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1162.35340648683 -1162.35340649 1 1.157782330461e+03 -6.545834279059e+03 2.313188942754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11794 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 3.52D+02 9.25D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 9.41D+01 2.52D+00. 114 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 7.93D-01 7.99D-02. 114 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.59D-03 4.73D-03. 114 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.39D-06 2.76D-04. 112 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.10D-08 1.48D-05. 42 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.97D-11 3.51D-07. 4 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.06D-14 1.45D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 7.10D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 729 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.511 3.744 359.544 -23.572 26.237 225.610 427.831 5.995 428.637 -21.426 34.605 264.762 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34861.300S Mon Feb 6 20:45:14 2023 -24.72102 -24.71958 -24.71569 -19.08226 -14.39455 -10.43577 -10.24957 -10.23069 -10.22900 -10.21274 -10.20673 -10.20012 -10.19247 -10.19205 -10.19110 -10.19050 -10.18955 -10.18476 -10.18388 -10.17583 -10.17469 -10.17410 -10.17369 -10.17325 -1.32316 -1.23768 -1.23223 -1.01723 -1.00456 -0.88419 -0.86489 -0.82584 -0.81154 -0.78901 -0.75976 -0.74929 -0.74658 -0.71499 -0.70870 -0.66918 -0.64099 -0.62963 -0.62028 -0.60500 -0.60220 -0.59753 -0.58868 -0.56454 -0.53189 -0.52906 -0.51295 -0.50734 -0.48517 -0.48320 -0.48004 -0.47642 -0.46888 -0.45860 -0.45491 -0.45107 -0.44656 -0.44395 -0.43732 -0.42939 -0.42253 -0.42183 -0.41584 -0.41492 -0.40970 -0.40356 -0.39874 -0.38226 -0.37258 -0.36715 -0.36054 -0.35992 -0.34987 -0.34539 -0.30116 -0.27706 -0.27380 -0.26102 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.171871 -0.623710 -0.357016 0.791428 -0.462819 1.203752 -0.571256 0.171330 -0.240061 -0.129730 -0.145130 -0.096991 0.166130 0.169010 0.717914 -0.852594 0.962996 -0.674228 -0.443039 -0.481142 0.151277 0.179915 -0.263342 0.179714 0.179351 0.203218 0.180568 0.157277 -0.215213 -0.348319 0.158066 -0.272889 0.157087 -0.682965 0.152313 1.371620 -0.726177 0.161784 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 15 16 17 18 19 20 21 23 29 30 32 34 36 37 C C C C C C C F F F C C C C C O N C C C C C C C -0.451839 -0.357016 0.791428 -0.293810 1.203752 -0.399926 -0.073930 -0.129730 -0.145130 -0.096991 0.717914 -0.852594 0.962996 -0.493660 -0.263124 -0.481142 0.151277 0.298941 -0.057936 -0.190253 -0.115802 -0.530652 1.371620 -0.564393 0.00000 -1.28548416e+00 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Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C19H14F3NO)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.20460959999986 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oldchk=/home/mleiferm/archivo/herbicides/group12/fluridone/gaussian/octanol/CON #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 CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 12 12 12 12 16 14 1 12 1 1 1 1 1 12 12 1 12 1 12 1 12 12 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 1 0 1 1 1 1 1 0 0 1 0 1 0 1 0 0 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 636 A 612 A 612 976 636 85 85 1912.5454778836 38 38 38 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 -0.0359460757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082704 0.000000 2.156030 1.393676 0.000000 2.722326 2.508094 1.499384 0.000000 3.407913 2.426245 1.395214 2.492730 0.000000 3.901287 2.818586 2.424444 3.786360 1.399077 0.000000 3.401049 2.418255 2.773947 4.272357 2.408548 1.403973 0.000000 4.290688 3.395235 3.855897 5.354284 3.389986 2.152897 1.081971 0.000000 2.156065 1.393532 2.400150 3.779324 2.783699 2.430534 1.391198 2.144733 0.000000 3.917240 3.591977 2.378513 1.358506 2.813635 4.183019 4.964280 6.018983 4.729371 0.000000 2.463523 2.775076 2.380015 1.354090 3.631467 4.787086 4.980114 6.034837 4.158184 2.175570 0.000000 3.415812 3.277076 2.379053 1.364306 3.136745 4.390045 4.921776 5.970956 4.474354 2.171340 2.172410 0.000000 2.480726 2.147650 3.384101 4.652644 3.867611 3.409300 2.146679 2.466419 1.083925 5.675561 4.808373 5.311720 0.000000 4.296391 3.402962 2.149783 2.682884 1.083444 2.154172 3.394787 4.291473 3.866943 2.539602 3.963302 3.152818 4.950860 0.000000 5.383431 4.300754 3.782577 4.991630 2.500498 1.482423 2.514348 2.722298 3.792310 5.118904 6.102135 5.494348 4.659345 2.709815 0.000000 6.270861 5.212662 4.894691 6.150956 3.708376 2.557380 3.113160 2.888459 4.461064 6.415107 7.265361 6.465099 5.142815 3.950062 1.460960 0.000000 7.674595 6.603428 6.165916 7.327238 4.874768 3.846056 4.510973 4.205787 5.881740 7.403737 8.499882 7.620248 6.553709 4.881309 2.464821 1.461494 0.000000 8.145901 7.063664 6.437581 7.464621 5.068224 4.247254 5.146609 4.988858 6.498024 7.292107 8.658530 7.851514 7.266254 4.854833 2.766141 2.451180 1.368924 0.000000 6.153209 5.097455 4.342663 5.320630 3.001737 2.460021 3.624907 3.888060 4.793976 5.090458 6.450890 5.922946 5.707899 2.804930 1.369581 2.454002 2.770855 2.348947 0.000000 6.075893 5.093453 5.034399 6.350817 4.081089 2.895860 2.982917 2.587633 4.195206 6.856198 7.384122 6.545702 4.703711 4.527066 2.379277 1.251519 2.381382 3.600786 3.601877 0.000000 7.503779 6.441711 5.677526 6.590895 4.313481 3.731850 4.814617 4.885873 6.065566 6.254615 7.755305 7.108360 6.929357 3.981854 2.393731 2.839335 2.397431 1.361482 1.359080 4.090604 0.000000 5.899312 4.909349 4.028226 4.827899 2.810405 2.688951 3.881708 4.337547 4.836387 4.398236 5.891226 5.578965 5.795444 2.484589 2.147210 3.452286 3.850909 3.301517 1.082600 4.515230 2.071032 0.000000 8.453645 7.434344 6.564372 7.291502 5.261691 4.908429 6.024233 6.153368 7.188241 6.704340 8.408181 7.884567 8.071473 4.766987 3.731006 4.306650 3.731735 2.453891 2.454508 5.558159 1.470621 2.585764 0.000000 8.140110 7.173432 6.176269 6.714281 4.952063 4.888088 6.101060 6.409647 7.128338 5.972575 7.805329 7.328225 8.074605 4.318498 3.949131 4.803170 4.476539 3.307289 2.590211 6.032226 2.098981 2.300071 1.089038 0.000000 9.368823 8.337390 7.423424 8.098406 6.084639 5.739755 6.884202 6.973125 8.089060 7.485812 9.271008 8.569875 8.979282 5.508212 4.467550 4.802786 3.957576 2.602448 3.297433 6.032436 2.099196 3.554171 1.089257 1.773718 0.000000 8.765474 7.764295 7.018824 7.823252 5.781830 5.310021 6.264011 6.288149 7.420499 7.252111 8.843983 8.550632 8.222990 5.425169 4.182211 4.743542 4.165547 2.939173 2.963557 5.969774 2.112888 3.016509 1.092299 1.781793 1.781868 0.000000 9.221026 8.139385 7.485310 8.462700 6.106455 5.325400 6.212825 6.003828 7.570502 8.208676 9.669127 8.828721 8.320657 5.817394 3.845807 3.449698 2.145842 1.082352 3.299824 4.515219 2.071447 4.139162 2.581182 3.566814 2.320918 2.970626 0.000000 10.544554 9.631150 9.730234 11.074205 8.741590 7.471874 7.338639 6.494237 8.493755 11.513222 12.081947 11.234105 8.636474 9.075010 6.559001 5.151390 4.657048 5.698747 7.268423 4.726377 6.924454 8.322674 8.057276 8.973439 8.082654 8.172484 5.780869 0.000000 10.222545 9.259678 9.213015 10.501645 8.134827 6.923754 6.982948 6.238841 8.214256 10.852326 11.579643 10.636107 8.490700 8.363198 5.886494 4.468737 3.790914 4.787656 6.501458 4.214555 6.063531 7.573996 7.178054 8.090460 7.137873 7.374210 4.825696 1.084808 0.000000 11.177644 10.191397 9.999469 11.191587 8.847406 7.747250 7.992672 7.353316 9.250850 11.452173 12.347978 11.226711 9.619195 8.927311 6.602375 5.213713 4.296541 5.092149 7.063757 5.102594 6.439448 8.139712 7.425215 8.346294 7.181617 7.715935 4.902572 2.154494 1.396059 0.000000 12.145129 11.178576 11.023356 12.215076 9.894817 8.791910 8.985332 8.313396 10.213900 12.502110 13.364907 12.210858 10.531943 9.983397 7.675260 6.273360 5.381137 6.150303 8.147940 6.085972 7.503729 9.223310 8.446533 9.380805 8.151458 8.716591 5.895225 2.485015 2.156338 1.084615 0.000000 11.022566 10.000925 9.621969 10.702573 8.386212 7.423387 7.908926 7.424189 9.206764 10.831671 11.930464 10.696633 9.721046 8.304581 6.171768 4.901884 3.790597 4.354190 6.448102 5.044199 5.689950 7.496104 6.572195 7.453520 6.196272 6.989356 4.042459 3.395468 2.410693 1.394265 2.154997 0.000000 11.888809 10.866739 10.406358 11.406032 9.150249 8.278480 8.851877 8.424814 10.142020 11.473299 12.669850 11.329213 10.696749 8.973695 7.007483 5.807738 4.654858 5.041153 7.181198 5.997691 6.333738 8.194056 7.077126 7.929576 6.555484 7.547803 4.588892 4.295952 3.396578 2.154241 2.485766 1.084786 0.000000 9.891121 8.846121 8.383078 9.439754 7.104259 6.186860 6.801273 6.415369 8.125581 9.506218 10.680531 9.492980 8.729554 6.976930 4.877980 3.711420 2.506834 3.014906 5.078197 4.084104 4.327118 6.117050 5.272256 6.117121 4.972486 5.758618 2.828018 3.867138 2.782342 2.416656 3.400706 1.394305 2.149266 0.000000 9.968882 8.915925 8.291229 9.219210 6.966319 6.221810 7.034071 6.799921 8.344889 9.157359 10.507721 9.231984 9.054498 6.676047 4.877036 3.944918 2.712836 2.822186 4.860641 4.519251 3.996852 5.824189 4.783039 5.551081 4.339299 5.409699 2.514874 4.951832 3.867041 3.396604 4.292836 2.148555 2.467904 1.084861 0.000000 8.792217 7.749109 7.421228 8.603966 6.187916 5.112600 5.575702 5.096888 6.918143 8.766325 9.775125 8.781677 7.464275 6.231999 3.848294 2.561036 1.483461 2.460899 4.252880 2.903577 3.736264 5.331388 4.908183 5.752757 4.900619 5.281332 2.688752 3.407724 2.428926 2.813391 3.898003 2.432515 3.411057 1.402837 2.155326 0.000000 8.992526 8.000307 7.912333 9.213239 6.808025 5.580077 5.700203 4.998332 6.982762 9.531889 10.288944 9.426449 7.336201 7.049063 4.514804 3.120721 2.512118 3.616942 5.149107 3.002722 4.811424 6.215353 6.014026 6.882158 6.109184 6.223507 3.869675 2.146624 1.392576 2.419579 3.402344 2.787358 3.872089 2.411639 3.396601 1.403347 0.000000 8.327512 7.367129 7.431468 8.811608 6.425968 5.105858 5.005217 4.183510 6.246329 9.212188 9.797122 9.122240 6.500491 6.816573 4.211931 2.900012 2.719531 3.875675 4.990188 2.617616 4.878522 6.004944 6.138314 6.959415 6.414265 6.247828 4.319707 2.467233 2.147589 3.398450 4.293585 3.869809 4.954546 3.394234 4.293634 2.153523 1.082460 0.000000 C19H14F3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7659,-2.1974,-.774;3.8085,-1.6953,-.7142;3.6765,-.5041,-.003;4.8491,.0645,.7386;2.4442,.144,.0872;1.3182,-.385,-.5527;1.4565,-1.5865,-1.2658;.5953,-2.0109,-1.7646;2.6875,-2.2294,-1.3468;4.8696,1.4227,.7189;6.0388,-.3487,.2414;4.8472,-.2874,2.0567;2.777,-3.1523,-1.9082;2.3572,1.0561,.6656;.0186,.3255,-.4921;-1.2135,-.3997,-.1912;-2.4175,.4265,-.1303;-2.3341,1.774,-.3569;-.0123,1.6789,-.7001;-1.23,-1.6314,.0299;-1.1587,2.4053,-.6279;.8811,2.2389,-.9453;-1.1529,3.8353,-.9712;-.1857,4.2632,-.7118;-1.9305,4.3445,-.4032;-1.3359,3.967,-2.04;-3.2103,2.4093,-.3415;-5.7629,-2.7664,-.6793;-5.4332,-1.8702,-.1646;-6.2639,-1.2595,.7768;-7.2378,-1.6811,1.0006;-5.8297,-.1078,1.4317;-6.4624,.3694,2.1725;-4.5748,.4289,1.1464;-4.237,1.3135,1.6758;-3.7346,-.1722,.1973;-4.1794,-1.3355,-.4494;-3.5428,-1.8147,-1.1821; 0.5131893 0.1021912 0.0931031 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= 612 RedAO= T EigKep= 1.51D-06 NBF= 612 NBsUse= 607 1.00D-06 EigRej= 9.92D-07 NBFU= 607 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= 625 625 625 625 625 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1162.35340648701 -1162.35340649 1 1.157782331033e+03 -6.545834278148e+03 2.313188941270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 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. PT301.900S Mon Feb 6 20:45:54 2023 -24.72102 -24.71958 -24.71569 -19.08226 -14.39455 -10.43577 -10.24957 -10.23069 -10.22900 -10.21274 -10.20673 -10.20012 -10.19247 -10.19205 -10.19110 -10.19050 -10.18955 -10.18476 -10.18388 -10.17583 -10.17469 -10.17410 -10.17369 -10.17325 -1.32316 -1.23768 -1.23223 -1.01723 -1.00456 -0.88419 -0.86489 -0.82584 -0.81154 -0.78901 -0.75976 -0.74929 -0.74658 -0.71499 -0.70870 -0.66918 -0.64099 -0.62963 -0.62028 -0.60500 -0.60220 -0.59753 -0.58868 -0.56454 -0.53189 -0.52906 -0.51295 -0.50734 -0.48517 -0.48320 -0.48004 -0.47642 -0.46888 -0.45860 -0.45491 -0.45107 -0.44656 -0.44395 -0.43732 -0.42939 -0.42253 -0.42183 -0.41584 -0.41492 -0.40970 -0.40356 -0.39874 -0.38226 -0.37258 -0.36715 -0.36054 -0.35992 -0.34987 -0.34539 -0.30116 -0.27706 -0.27380 -0.26102 -0.24905 -0.24634 -0.22149 -0.05188 -0.03768 -0.03613 -0.02397 -0.01551 0.00302 0.00685 0.01310 0.01591 0.02615 0.03042 0.03285 0.03851 0.03944 0.04548 0.04891 0.04979 0.05033 0.05768 0.05942 0.06289 0.06683 0.07215 0.07612 0.08378 0.08530 0.09197 0.09396 0.09903 0.10008 0.10107 0.10831 0.11186 0.11416 0.11779 0.12116 0.12306 0.12775 0.13000 0.13059 0.13450 0.14013 0.14356 0.14452 0.15028 0.15161 0.15448 0.15689 0.15852 0.16463 0.16667 0.16824 0.17037 0.17371 0.17815 0.18345 0.18500 0.18947 0.19204 0.19424 0.20071 0.20378 0.20630 0.20693 0.20874 0.20960 0.21233 0.21574 0.21799 0.22083 0.22215 0.22286 0.22461 0.22628 0.23029 0.23413 0.23735 0.23959 0.24372 0.24691 0.24991 0.25115 0.25209 0.25421 0.25713 0.25949 0.26551 0.26887 0.27037 0.27275 0.27586 0.27716 0.28102 0.28460 0.28674 0.29062 0.29543 0.29829 0.30388 0.30557 0.30978 0.31038 0.31820 0.32393 0.32677 0.33096 0.33371 0.33889 0.34208 0.34466 0.34825 0.35634 0.35972 0.36047 0.36200 0.36556 0.36943 0.37366 0.38174 0.38246 0.38853 0.39242 0.40020 0.40754 0.41255 0.42020 0.42425 0.43063 0.43697 0.44415 0.44860 0.46746 0.47238 0.48085 0.48750 0.48926 0.49078 0.50792 0.51468 0.51899 0.52943 0.53580 0.53775 0.54105 0.54525 0.55558 0.55687 0.55978 0.56739 0.56947 0.57176 0.58040 0.58853 0.59082 0.61027 0.61207 0.61376 0.61903 0.62014 0.62505 0.62880 0.63449 0.64228 0.64908 0.65440 0.66058 0.66774 0.67135 0.67400 0.68152 0.68736 0.68940 0.69449 0.69799 0.70177 0.70609 0.70851 0.71439 0.71581 0.72168 0.72706 0.72832 0.73216 0.73742 0.74581 0.75697 0.76269 0.76469 0.76554 0.76990 0.77480 0.78250 0.79075 0.79564 0.80558 0.81057 0.81670 0.82484 0.83664 0.84121 0.84750 0.84885 0.85758 0.86824 0.88316 0.88710 0.90519 0.91173 0.91506 0.92320 0.92847 0.93743 0.94806 0.95008 0.96437 0.96992 0.97187 0.97837 0.98009 0.99069 1.01251 1.02550 1.03216 1.03847 1.04149 1.05129 1.05830 1.06500 1.06557 1.07912 1.08080 1.08801 1.09155 1.10890 1.11594 1.12111 1.13660 1.14118 1.15105 1.15445 1.16033 1.17575 1.18245 1.20636 1.23816 1.26730 1.27804 1.28361 1.32198 1.32722 1.33673 1.35758 1.37556 1.38166 1.38789 1.40775 1.41289 1.41987 1.42429 1.43539 1.44338 1.46097 1.47351 1.47385 1.47691 1.48356 1.48589 1.49543 1.50164 1.50836 1.50987 1.52039 1.52468 1.52607 1.53435 1.53684 1.54280 1.55436 1.55899 1.56804 1.57351 1.57529 1.58237 1.58462 1.59132 1.59904 1.60549 1.62180 1.63480 1.64108 1.65414 1.66228 1.67595 1.68059 1.69032 1.69852 1.71685 1.71945 1.72956 1.73286 1.74542 1.75189 1.76071 1.77004 1.77357 1.78000 1.78918 1.79136 1.80858 1.81656 1.82237 1.83230 1.83617 1.85005 1.86667 1.87572 1.90623 1.90696 1.91018 1.92086 1.93533 1.93734 1.93987 1.94628 1.95093 1.96002 1.96654 1.97254 1.97438 1.98618 2.00077 2.00537 2.01552 2.02803 2.03669 2.04380 2.05861 2.06002 2.06620 2.06958 2.08044 2.09926 2.10519 2.11310 2.11794 2.15080 2.16278 2.17188 2.18234 2.19828 2.20975 2.24085 2.25925 2.28821 2.30239 2.31446 2.35784 2.36602 2.37437 2.39547 2.40152 2.40276 2.40751 2.42555 2.43067 2.44066 2.46226 2.47043 2.47493 2.48770 2.49163 2.57000 2.57817 2.58697 2.60663 2.62137 2.64247 2.65336 2.66358 2.66928 2.67606 2.68250 2.68550 2.69735 2.70549 2.71286 2.73226 2.73615 2.75896 2.76435 2.76680 2.76932 2.77332 2.78677 2.79707 2.80691 2.81286 2.81536 2.81808 2.82631 2.84916 2.85806 2.86185 2.87701 2.87992 2.88993 2.90138 2.90585 2.91703 2.92912 2.93511 2.94333 2.95568 2.96683 2.97437 2.97889 2.98520 2.99382 3.00107 3.03012 3.04240 3.06453 3.08822 3.10370 3.11028 3.19870 3.20312 3.21092 3.21748 3.27625 3.28627 3.34689 3.35520 3.37179 3.38478 3.38664 3.39745 3.49412 3.49724 3.51237 3.52765 3.56599 3.56783 3.58946 3.61362 3.62521 3.65836 3.67757 3.71208 3.73154 3.74006 3.74492 3.75146 3.76306 3.76564 3.77553 3.78449 3.79654 3.82698 3.86861 3.90616 3.90882 3.92098 3.95642 3.95804 3.99535 4.02448 4.04398 4.10190 4.14484 4.15207 4.15860 4.15994 4.16494 4.19457 4.24218 4.34770 4.42083 4.56381 4.70930 4.84267 4.84881 4.89816 4.92261 4.93217 5.11899 5.20027 5.31418 5.79868 6.32146 6.34175 6.36276 6.37996 6.38657 6.41710 6.46728 6.71178 6.73346 23.49939 23.59866 23.67005 23.77010 23.86054 23.91368 23.93160 23.94368 23.95762 23.96120 23.96263 24.05537 24.05835 24.08066 24.09986 24.12154 24.13961 24.18101 24.19520 35.57236 50.08245 66.74932 66.76474 66.81521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.171871 -0.623710 -0.357016 0.791428 -0.462819 1.203753 -0.571256 0.171330 -0.240061 -0.129730 -0.145130 -0.096991 0.166130 0.169010 0.717914 -0.852594 0.962996 -0.674228 -0.443039 -0.481142 0.151277 0.179915 -0.263343 0.179714 0.179351 0.203218 0.180568 0.157277 -0.215214 -0.348320 0.158066 -0.272889 0.157087 -0.682965 0.152313 1.371621 -0.726177 0.161784 -0.00000 -3.2674 8.9107 -3.8830 10.2545 -146.8028 -114.0986 -137.6910 -16.8279 -8.2293 2.7660 -13.9387 18.7655 -4.8269 -16.8279 -8.2293 2.7660 -86.5627 98.8845 11.4969 14.0432 -21.3052 -2.6205 17.5822 10.1550 -34.6260 -0.6420 -11460.9231 -1750.5292 -768.1936 15.8200 -296.9457 -135.9415 -21.2970 82.9987 8.1140 -2036.6641 -2036.3366 -428.5424 86.2549 43.9035 -26.0256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR MLEIFERM 2023-02-06T00:00:00.000 0 Wavefunction CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1162.3534065 RMSD=7.351e-09 Dipole=1.2018801,3.3176308,1.9558418 Quadrupole=-10.1540263,14.3151034,-4.1610771,12.9959194,-4.8922495,0.3898109 PG=C01 [X(C19H14F3N1O1)] 0 -4.6567444513 -2.2881525377 0.3450968645 0 -3.7022498989 -1.7779946106 0.3755364561 0 -3.5564159724 -0.5136216742 -0.1922902888 0 -4.7078370373 0.1291997262 -0.9058459558 0 -2.3274992497 0.1464487861 -0.1659841327 0 -1.2194343163 -0.4458589128 0.4494670911 0 -1.3715599125 -1.7205965141 1.0178337843 0 -0.524258742 -2.1943453355 1.4956459805 0 -2.5990275463 -2.3744647576 0.9830359377 0 -4.7408918062 1.4764477724 -0.7344747222 0 -5.9102760481 -0.3430858996 -0.500078901 0 -4.6578158676 -0.0720891951 -2.2542939221 0 -2.6995777518 -3.3551111662 1.4337190588 0 -2.2286621426 1.1181889178 -0.6348159273 0 0.0752648633 0.2732343015 0.5145615071 0 1.3231429287 -0.4075879932 0.1773884109 0 2.5212772755 0.4260161274 0.2518362099 0 2.41850826 1.7390069502 0.6252609302 0 0.087251107 1.5947001639 0.874195267 0 1.357914335 -1.6064966471 -0.1799745008 0 1.2290494504 2.3301561985 0.9241987154 0 -0.8188761875 2.1193110143 1.1494037693 0 1.1990746108 3.7123581511 1.4255420647 0 0.2375815535 4.1621402049 1.1821672299 0 1.9911236474 4.286017981 0.9459028217 0 1.34418342 3.7238205232 2.5080986518 0 3.2890818617 2.3762407708 0.7119864508 0 5.8736528151 -2.7923062218 0.5552806998 0 5.5540130259 -1.8454347794 0.133292529 0 6.4110035296 -1.1286539573 -0.7038291535 0 7.3956650612 -1.5176717029 -0.9394054511 0 5.9894335132 0.0873567837 -1.2400850452 0 6.6429426233 0.6479057084 -1.8999874377 0 4.7209635422 0.5825122595 -0.9402662342 0 4.3936891609 1.5193914949 -1.3785264302 0 3.8540215036 -0.1256375627 -0.0947559414 0 4.2865165731 -1.352206873 0.4323672657 0 3.6294851847 -1.9139436558 1.0838902829 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C19H14F3NO)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6567,-2.2882,.3451;-3.7022,-1.778,.3755;-3.5564,-.5136,-.1923;-4.7078,.1292,-.9058;-2.3275,.1464,-.166;-1.2194,-.4459,.4495;-1.3716,-1.7206,1.0178;-.5243,-2.1943,1.4956;-2.599,-2.3745,.983;-4.7409,1.4764,-.7345;-5.9103,-.3431,-.5001;-4.6578,-.0721,-2.2543;-2.6996,-3.3551,1.4337;-2.2287,1.1182,-.6348;.0753,.2732,.5146;1.3231,-.4076,.1774;2.5213,.426,.2518;2.4185,1.739,.6253;.0873,1.5947,.8742;1.3579,-1.6065,-.18;1.229,2.3302,.9242;-.8189,2.1193,1.1494;1.1991,3.7124,1.4255;.2376,4.1621,1.1822;1.9911,4.286,.9459;1.3442,3.7238,2.5081;3.2891,2.3762,.712;5.8737,-2.7923,.5553;5.554,-1.8454,.1333;6.411,-1.1287,-.7038;7.3957,-1.5177,-.9394;5.9894,.0874,-1.2401;6.6429,.6479,-1.9;4.721,.5825,-.9403;4.3937,1.5194,-1.3785;3.854,-.1256,-.0948;4.2865,-1.3522,.4324;3.6295,-1.9139,1.0839; oldchk=/home/mleiferm/archivo/herbicides/group12/fluridone/gaussian/octanol/CON #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 CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 12 12 12 12 16 14 1 12 1 1 1 1 1 12 12 1 12 1 12 1 12 12 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 1 0 1 1 1 1 1 0 0 1 0 1 0 1 0 0 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 636 A 612 A 612 976 636 85 85 1912.5454778836 38 38 38 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 -0.0359460757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082704 0.000000 2.156030 1.393676 0.000000 2.722326 2.508094 1.499384 0.000000 3.407913 2.426245 1.395214 2.492730 0.000000 3.901287 2.818586 2.424444 3.786360 1.399077 0.000000 3.401049 2.418255 2.773947 4.272357 2.408548 1.403973 0.000000 4.290688 3.395235 3.855897 5.354284 3.389986 2.152897 1.081971 0.000000 2.156065 1.393532 2.400150 3.779324 2.783699 2.430534 1.391198 2.144733 0.000000 3.917240 3.591977 2.378513 1.358506 2.813635 4.183019 4.964280 6.018983 4.729371 0.000000 2.463523 2.775076 2.380015 1.354090 3.631467 4.787086 4.980114 6.034837 4.158184 2.175570 0.000000 3.415812 3.277076 2.379053 1.364306 3.136745 4.390045 4.921776 5.970956 4.474354 2.171340 2.172410 0.000000 2.480726 2.147650 3.384101 4.652644 3.867611 3.409300 2.146679 2.466419 1.083925 5.675561 4.808373 5.311720 0.000000 4.296391 3.402962 2.149783 2.682884 1.083444 2.154172 3.394787 4.291473 3.866943 2.539602 3.963302 3.152818 4.950860 0.000000 5.383431 4.300754 3.782577 4.991630 2.500498 1.482423 2.514348 2.722298 3.792310 5.118904 6.102135 5.494348 4.659345 2.709815 0.000000 6.270861 5.212662 4.894691 6.150956 3.708376 2.557380 3.113160 2.888459 4.461064 6.415107 7.265361 6.465099 5.142815 3.950062 1.460960 0.000000 7.674595 6.603428 6.165916 7.327238 4.874768 3.846056 4.510973 4.205787 5.881740 7.403737 8.499882 7.620248 6.553709 4.881309 2.464821 1.461494 0.000000 8.145901 7.063664 6.437581 7.464621 5.068224 4.247254 5.146609 4.988858 6.498024 7.292107 8.658530 7.851514 7.266254 4.854833 2.766141 2.451180 1.368924 0.000000 6.153209 5.097455 4.342663 5.320630 3.001737 2.460021 3.624907 3.888060 4.793976 5.090458 6.450890 5.922946 5.707899 2.804930 1.369581 2.454002 2.770855 2.348947 0.000000 6.075893 5.093453 5.034399 6.350817 4.081089 2.895860 2.982917 2.587633 4.195206 6.856198 7.384122 6.545702 4.703711 4.527066 2.379277 1.251519 2.381382 3.600786 3.601877 0.000000 7.503779 6.441711 5.677526 6.590895 4.313481 3.731850 4.814617 4.885873 6.065566 6.254615 7.755305 7.108360 6.929357 3.981854 2.393731 2.839335 2.397431 1.361482 1.359080 4.090604 0.000000 5.899312 4.909349 4.028226 4.827899 2.810405 2.688951 3.881708 4.337547 4.836387 4.398236 5.891226 5.578965 5.795444 2.484589 2.147210 3.452286 3.850909 3.301517 1.082600 4.515230 2.071032 0.000000 8.453645 7.434344 6.564372 7.291502 5.261691 4.908429 6.024233 6.153368 7.188241 6.704340 8.408181 7.884567 8.071473 4.766987 3.731006 4.306650 3.731735 2.453891 2.454508 5.558159 1.470621 2.585764 0.000000 8.140110 7.173432 6.176269 6.714281 4.952063 4.888088 6.101060 6.409647 7.128338 5.972575 7.805329 7.328225 8.074605 4.318498 3.949131 4.803170 4.476539 3.307289 2.590211 6.032226 2.098981 2.300071 1.089038 0.000000 9.368823 8.337390 7.423424 8.098406 6.084639 5.739755 6.884202 6.973125 8.089060 7.485812 9.271008 8.569875 8.979282 5.508212 4.467550 4.802786 3.957576 2.602448 3.297433 6.032436 2.099196 3.554171 1.089257 1.773718 0.000000 8.765474 7.764295 7.018824 7.823252 5.781830 5.310021 6.264011 6.288149 7.420499 7.252111 8.843983 8.550632 8.222990 5.425169 4.182211 4.743542 4.165547 2.939173 2.963557 5.969774 2.112888 3.016509 1.092299 1.781793 1.781868 0.000000 9.221026 8.139385 7.485310 8.462700 6.106455 5.325400 6.212825 6.003828 7.570502 8.208676 9.669127 8.828721 8.320657 5.817394 3.845807 3.449698 2.145842 1.082352 3.299824 4.515219 2.071447 4.139162 2.581182 3.566814 2.320918 2.970626 0.000000 10.544554 9.631150 9.730234 11.074205 8.741590 7.471874 7.338639 6.494237 8.493755 11.513222 12.081947 11.234105 8.636474 9.075010 6.559001 5.151390 4.657048 5.698747 7.268423 4.726377 6.924454 8.322674 8.057276 8.973439 8.082654 8.172484 5.780869 0.000000 10.222545 9.259678 9.213015 10.501645 8.134827 6.923754 6.982948 6.238841 8.214256 10.852326 11.579643 10.636107 8.490700 8.363198 5.886494 4.468737 3.790914 4.787656 6.501458 4.214555 6.063531 7.573996 7.178054 8.090460 7.137873 7.374210 4.825696 1.084808 0.000000 11.177644 10.191397 9.999469 11.191587 8.847406 7.747250 7.992672 7.353316 9.250850 11.452173 12.347978 11.226711 9.619195 8.927311 6.602375 5.213713 4.296541 5.092149 7.063757 5.102594 6.439448 8.139712 7.425215 8.346294 7.181617 7.715935 4.902572 2.154494 1.396059 0.000000 12.145129 11.178576 11.023356 12.215076 9.894817 8.791910 8.985332 8.313396 10.213900 12.502110 13.364907 12.210858 10.531943 9.983397 7.675260 6.273360 5.381137 6.150303 8.147940 6.085972 7.503729 9.223310 8.446533 9.380805 8.151458 8.716591 5.895225 2.485015 2.156338 1.084615 0.000000 11.022566 10.000925 9.621969 10.702573 8.386212 7.423387 7.908926 7.424189 9.206764 10.831671 11.930464 10.696633 9.721046 8.304581 6.171768 4.901884 3.790597 4.354190 6.448102 5.044199 5.689950 7.496104 6.572195 7.453520 6.196272 6.989356 4.042459 3.395468 2.410693 1.394265 2.154997 0.000000 11.888809 10.866739 10.406358 11.406032 9.150249 8.278480 8.851877 8.424814 10.142020 11.473299 12.669850 11.329213 10.696749 8.973695 7.007483 5.807738 4.654858 5.041153 7.181198 5.997691 6.333738 8.194056 7.077126 7.929576 6.555484 7.547803 4.588892 4.295952 3.396578 2.154241 2.485766 1.084786 0.000000 9.891121 8.846121 8.383078 9.439754 7.104259 6.186860 6.801273 6.415369 8.125581 9.506218 10.680531 9.492980 8.729554 6.976930 4.877980 3.711420 2.506834 3.014906 5.078197 4.084104 4.327118 6.117050 5.272256 6.117121 4.972486 5.758618 2.828018 3.867138 2.782342 2.416656 3.400706 1.394305 2.149266 0.000000 9.968882 8.915925 8.291229 9.219210 6.966319 6.221810 7.034071 6.799921 8.344889 9.157359 10.507721 9.231984 9.054498 6.676047 4.877036 3.944918 2.712836 2.822186 4.860641 4.519251 3.996852 5.824189 4.783039 5.551081 4.339299 5.409699 2.514874 4.951832 3.867041 3.396604 4.292836 2.148555 2.467904 1.084861 0.000000 8.792217 7.749109 7.421228 8.603966 6.187916 5.112600 5.575702 5.096888 6.918143 8.766325 9.775125 8.781677 7.464275 6.231999 3.848294 2.561036 1.483461 2.460899 4.252880 2.903577 3.736264 5.331388 4.908183 5.752757 4.900619 5.281332 2.688752 3.407724 2.428926 2.813391 3.898003 2.432515 3.411057 1.402837 2.155326 0.000000 8.992526 8.000307 7.912333 9.213239 6.808025 5.580077 5.700203 4.998332 6.982762 9.531889 10.288944 9.426449 7.336201 7.049063 4.514804 3.120721 2.512118 3.616942 5.149107 3.002722 4.811424 6.215353 6.014026 6.882158 6.109184 6.223507 3.869675 2.146624 1.392576 2.419579 3.402344 2.787358 3.872089 2.411639 3.396601 1.403347 0.000000 8.327512 7.367129 7.431468 8.811608 6.425968 5.105858 5.005217 4.183510 6.246329 9.212188 9.797122 9.122240 6.500491 6.816573 4.211931 2.900012 2.719531 3.875675 4.990188 2.617616 4.878522 6.004944 6.138314 6.959415 6.414265 6.247828 4.319707 2.467233 2.147589 3.398450 4.293585 3.869809 4.954546 3.394234 4.293634 2.153523 1.082460 0.000000 C19H14F3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7659,-2.1974,-.774;3.8085,-1.6953,-.7142;3.6765,-.5041,-.003;4.8491,.0645,.7386;2.4442,.144,.0872;1.3182,-.385,-.5527;1.4565,-1.5865,-1.2658;.5953,-2.0109,-1.7646;2.6875,-2.2294,-1.3468;4.8696,1.4227,.7189;6.0388,-.3487,.2414;4.8472,-.2874,2.0567;2.777,-3.1523,-1.9082;2.3572,1.0561,.6656;.0186,.3255,-.4921;-1.2135,-.3997,-.1912;-2.4175,.4265,-.1303;-2.3341,1.774,-.3569;-.0123,1.6789,-.7001;-1.23,-1.6314,.0299;-1.1587,2.4053,-.6279;.8811,2.2389,-.9453;-1.1529,3.8353,-.9712;-.1857,4.2632,-.7118;-1.9305,4.3445,-.4032;-1.3359,3.967,-2.04;-3.2103,2.4093,-.3415;-5.7629,-2.7664,-.6793;-5.4332,-1.8702,-.1646;-6.2639,-1.2595,.7768;-7.2378,-1.6811,1.0006;-5.8297,-.1078,1.4317;-6.4624,.3694,2.1725;-4.5748,.4289,1.1464;-4.237,1.3135,1.6758;-3.7346,-.1722,.1973;-4.1794,-1.3355,-.4494;-3.5428,-1.8147,-1.1821; 0.5131893 0.1021912 0.0931031 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= 612 RedAO= T EigKep= 1.51D-06 NBF= 612 NBsUse= 607 1.00D-06 EigRej= 9.92D-07 NBFU= 607 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= 625 625 625 625 625 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1162.35340648700 -1162.35340649 1 1.157782331033e+03 -6.545834278148e+03 2.313188941270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9226 316.08 0.3508 0.000 85 86 0.70090 -1162.20925295 2 Singlet-A 4.3528 284.84 0.0262 0.000 85 87 0.66448 85 88 -0.17650 3 Singlet-A 4.3906 282.39 0.0032 0.000 82 88 -0.10678 83 86 0.23758 83 88 0.20752 84 86 0.45336 84 87 0.11318 84 88 0.34379 85 88 -0.12459 4 Singlet-A 4.4350 279.56 0.0020 0.000 82 88 -0.12474 83 86 -0.15793 83 87 0.11186 83 88 0.25334 84 86 -0.36292 84 87 0.19929 84 88 0.38381 85 88 0.18791 5 Singlet-A 4.5789 270.77 0.0271 0.000 83 86 0.32535 83 87 -0.11770 85 87 0.12876 85 88 0.55463 85 89 0.13552 6 Singlet-A 4.7169 262.85 0.0139 0.000 83 86 -0.27106 84 86 0.17758 85 89 0.61420 7 Singlet-A 4.8194 257.26 0.0006 0.000 82 86 0.31779 82 89 -0.12963 83 90 -0.11669 85 90 0.57009 8 Singlet-A 4.9216 251.92 0.2589 0.000 83 86 0.42931 83 88 0.18745 84 86 -0.30404 84 87 -0.10375 85 88 -0.24171 85 89 0.25938 9 Singlet-A 5.0163 247.16 0.0267 0.000 81 86 0.14704 83 86 0.13759 83 88 -0.14362 84 87 0.60508 84 88 -0.20015 10 Singlet-A 5.0549 245.28 0.0184 0.000 80 87 -0.11261 81 86 -0.29075 83 87 0.44374 83 88 -0.30166 84 89 0.14061 85 90 0.13626 PT15223.300S Mon Feb 6 21:17:42 2023 -24.72102 -24.71958 -24.71569 -19.08226 -14.39455 -10.43577 -10.24957 -10.23069 -10.22900 -10.21274 -10.20673 -10.20012 -10.19247 -10.19205 -10.19110 -10.19050 -10.18955 -10.18476 -10.18388 -10.17583 -10.17469 -10.17410 -10.17369 -10.17325 -1.32316 -1.23768 -1.23223 -1.01723 -1.00456 -0.88419 -0.86489 -0.82584 -0.81154 -0.78901 -0.75976 -0.74929 -0.74658 -0.71499 -0.70870 -0.66918 -0.64099 -0.62963 -0.62028 -0.60500 -0.60220 -0.59753 -0.58868 -0.56454 -0.53189 -0.52906 -0.51295 -0.50734 -0.48517 -0.48320 -0.48004 -0.47642 -0.46888 -0.45860 -0.45491 -0.45107 -0.44656 -0.44395 -0.43732 -0.42939 -0.42253 -0.42183 -0.41584 -0.41492 -0.40970 -0.40356 -0.39874 -0.38226 -0.37258 -0.36715 -0.36054 -0.35992 -0.34987 -0.34539 -0.30116 -0.27706 -0.27380 -0.26102 -0.24905 -0.24634 -0.22149 -0.05188 -0.03768 -0.03613 -0.02397 -0.01551 0.00302 0.00685 0.01310 0.01591 0.02615 0.03042 0.03285 0.03851 0.03944 0.04548 0.04891 0.04979 0.05033 0.05768 0.05942 0.06289 0.06683 0.07215 0.07612 0.08378 0.08530 0.09197 0.09396 0.09903 0.10008 0.10107 0.10831 0.11186 0.11416 0.11779 0.12116 0.12306 0.12775 0.13000 0.13059 0.13450 0.14013 0.14356 0.14452 0.15028 0.15161 0.15448 0.15689 0.15852 0.16463 0.16667 0.16824 0.17037 0.17371 0.17815 0.18345 0.18500 0.18947 0.19204 0.19424 0.20071 0.20378 0.20630 0.20693 0.20874 0.20960 0.21233 0.21574 0.21799 0.22083 0.22215 0.22286 0.22461 0.22628 0.23029 0.23413 0.23735 0.23959 0.24372 0.24691 0.24991 0.25115 0.25209 0.25421 0.25713 0.25949 0.26551 0.26887 0.27037 0.27275 0.27586 0.27716 0.28102 0.28460 0.28674 0.29062 0.29543 0.29829 0.30388 0.30557 0.30978 0.31038 0.31820 0.32393 0.32677 0.33096 0.33371 0.33889 0.34208 0.34466 0.34825 0.35634 0.35972 0.36047 0.36200 0.36556 0.36943 0.37366 0.38174 0.38246 0.38853 0.39242 0.40020 0.40754 0.41255 0.42020 0.42425 0.43063 0.43697 0.44415 0.44860 0.46746 0.47238 0.48085 0.48750 0.48926 0.49078 0.50792 0.51468 0.51899 0.52943 0.53580 0.53775 0.54105 0.54525 0.55558 0.55687 0.55978 0.56739 0.56947 0.57176 0.58040 0.58853 0.59082 0.61027 0.61207 0.61376 0.61903 0.62014 0.62505 0.62880 0.63449 0.64228 0.64908 0.65440 0.66058 0.66774 0.67135 0.67400 0.68152 0.68736 0.68940 0.69449 0.69799 0.70177 0.70609 0.70851 0.71439 0.71581 0.72168 0.72706 0.72832 0.73216 0.73742 0.74581 0.75697 0.76269 0.76469 0.76554 0.76990 0.77480 0.78250 0.79075 0.79564 0.80558 0.81057 0.81670 0.82484 0.83664 0.84121 0.84750 0.84885 0.85758 0.86824 0.88316 0.88710 0.90519 0.91173 0.91506 0.92320 0.92847 0.93743 0.94806 0.95008 0.96437 0.96992 0.97187 0.97837 0.98009 0.99069 1.01251 1.02550 1.03216 1.03847 1.04149 1.05129 1.05830 1.06500 1.06557 1.07912 1.08080 1.08801 1.09155 1.10890 1.11594 1.12111 1.13660 1.14118 1.15105 1.15445 1.16033 1.17575 1.18245 1.20636 1.23816 1.26730 1.27804 1.28361 1.32198 1.32722 1.33673 1.35758 1.37556 1.38166 1.38789 1.40775 1.41289 1.41987 1.42429 1.43539 1.44338 1.46097 1.47351 1.47385 1.47691 1.48356 1.48589 1.49543 1.50164 1.50836 1.50987 1.52039 1.52468 1.52607 1.53435 1.53684 1.54280 1.55436 1.55899 1.56804 1.57351 1.57529 1.58237 1.58462 1.59132 1.59904 1.60549 1.62180 1.63480 1.64108 1.65414 1.66228 1.67595 1.68059 1.69032 1.69852 1.71685 1.71945 1.72956 1.73286 1.74542 1.75189 1.76071 1.77004 1.77357 1.78000 1.78918 1.79136 1.80858 1.81656 1.82237 1.83230 1.83617 1.85005 1.86667 1.87572 1.90623 1.90696 1.91018 1.92086 1.93533 1.93734 1.93987 1.94628 1.95093 1.96002 1.96654 1.97254 1.97438 1.98618 2.00077 2.00537 2.01552 2.02803 2.03669 2.04380 2.05861 2.06002 2.06620 2.06958 2.08044 2.09926 2.10519 2.11310 2.11794 2.15080 2.16278 2.17188 2.18234 2.19828 2.20975 2.24085 2.25925 2.28821 2.30239 2.31446 2.35784 2.36602 2.37437 2.39547 2.40152 2.40276 2.40751 2.42555 2.43067 2.44066 2.46226 2.47043 2.47493 2.48770 2.49163 2.57000 2.57817 2.58697 2.60663 2.62137 2.64247 2.65336 2.66358 2.66928 2.67606 2.68250 2.68550 2.69735 2.70549 2.71286 2.73226 2.73615 2.75896 2.76435 2.76680 2.76932 2.77332 2.78677 2.79707 2.80691 2.81286 2.81536 2.81808 2.82631 2.84916 2.85806 2.86185 2.87701 2.87992 2.88993 2.90138 2.90585 2.91703 2.92912 2.93511 2.94333 2.95568 2.96683 2.97437 2.97889 2.98520 2.99382 3.00107 3.03012 3.04240 3.06453 3.08822 3.10370 3.11028 3.19870 3.20312 3.21092 3.21748 3.27625 3.28627 3.34689 3.35520 3.37179 3.38478 3.38664 3.39745 3.49412 3.49724 3.51237 3.52765 3.56599 3.56783 3.58946 3.61362 3.62521 3.65836 3.67757 3.71208 3.73154 3.74006 3.74492 3.75146 3.76306 3.76564 3.77553 3.78449 3.79654 3.82698 3.86861 3.90616 3.90882 3.92098 3.95642 3.95804 3.99535 4.02448 4.04398 4.10190 4.14484 4.15207 4.15860 4.15994 4.16494 4.19457 4.24218 4.34770 4.42083 4.56381 4.70930 4.84267 4.84881 4.89816 4.92261 4.93217 5.11899 5.20027 5.31418 5.79868 6.32146 6.34175 6.36276 6.37996 6.38657 6.41710 6.46728 6.71178 6.73346 23.49939 23.59866 23.67005 23.77010 23.86054 23.91368 23.93160 23.94368 23.95762 23.96120 23.96263 24.05537 24.05835 24.08066 24.09986 24.12154 24.13961 24.18101 24.19520 35.57236 50.08245 66.74932 66.76474 66.81521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.171871 -0.623710 -0.357016 0.791428 -0.462819 1.203753 -0.571256 0.171330 -0.240061 -0.129730 -0.145130 -0.096991 0.166130 0.169010 0.717914 -0.852594 0.962996 -0.674228 -0.443039 -0.481142 0.151277 0.179915 -0.263343 0.179714 0.179351 0.203218 0.180568 0.157277 -0.215214 -0.348320 0.158066 -0.272889 0.157087 -0.682965 0.152313 1.371621 -0.726177 0.161784 -0.00000 -3.2674 8.9107 -3.8830 10.2545 -146.8028 -114.0986 -137.6910 -16.8279 -8.2293 2.7660 -13.9387 18.7655 -4.8269 -16.8279 -8.2293 2.7660 -86.5627 98.8845 11.4969 14.0432 -21.3052 -2.6205 17.5822 10.1550 -34.6260 -0.6420 -11460.9231 -1750.5292 -768.1936 15.8200 -296.9457 -135.9415 -21.2970 82.9987 8.1140 -2036.6641 -2036.3366 -428.5424 86.2549 43.9035 -26.0256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR MLEIFERM 2023-02-06T00:00:00.000 0 Electronic spectrum CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1162.3534065 RMSD=7.450e-09 PG=C01 [X(C19H14F3N1O1)] 0 -4.6567444513 -2.2881525377 0.3450968645 0 -3.7022498989 -1.7779946106 0.3755364561 0 -3.5564159724 -0.5136216742 -0.1922902888 0 -4.7078370373 0.1291997262 -0.9058459558 0 -2.3274992497 0.1464487861 -0.1659841327 0 -1.2194343163 -0.4458589128 0.4494670911 0 -1.3715599125 -1.7205965141 1.0178337843 0 -0.524258742 -2.1943453355 1.4956459805 0 -2.5990275463 -2.3744647576 0.9830359377 0 -4.7408918062 1.4764477724 -0.7344747222 0 -5.9102760481 -0.3430858996 -0.500078901 0 -4.6578158676 -0.0720891951 -2.2542939221 0 -2.6995777518 -3.3551111662 1.4337190588 0 -2.2286621426 1.1181889178 -0.6348159273 0 0.0752648633 0.2732343015 0.5145615071 0 1.3231429287 -0.4075879932 0.1773884109 0 2.5212772755 0.4260161274 0.2518362099 0 2.41850826 1.7390069502 0.6252609302 0 0.087251107 1.5947001639 0.874195267 0 1.357914335 -1.6064966471 -0.1799745008 0 1.2290494504 2.3301561985 0.9241987154 0 -0.8188761875 2.1193110143 1.1494037693 0 1.1990746108 3.7123581511 1.4255420647 0 0.2375815535 4.1621402049 1.1821672299 0 1.9911236474 4.286017981 0.9459028217 0 1.34418342 3.7238205232 2.5080986518 0 3.2890818617 2.3762407708 0.7119864508 0 5.8736528151 -2.7923062218 0.5552806998 0 5.5540130259 -1.8454347794 0.133292529 0 6.4110035296 -1.1286539573 -0.7038291535 0 7.3956650612 -1.5176717029 -0.9394054511 0 5.9894335132 0.0873567837 -1.2400850452 0 6.6429426233 0.6479057084 -1.8999874377 0 4.7209635422 0.5825122595 -0.9402662342 0 4.3936891609 1.5193914949 -1.3785264302 0 3.8540215036 -0.1256375627 -0.0947559414 0 4.2865165731 -1.352206873 0.4323672657 0 3.6294851847 -1.9139436558 1.0838902829 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C19H14F3NO)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6567,-2.2882,.3451;-3.7022,-1.778,.3755;-3.5564,-.5136,-.1923;-4.7078,.1292,-.9058;-2.3275,.1464,-.166;-1.2194,-.4459,.4495;-1.3716,-1.7206,1.0178;-.5243,-2.1943,1.4956;-2.599,-2.3745,.983;-4.7409,1.4764,-.7345;-5.9103,-.3431,-.5001;-4.6578,-.0721,-2.2543;-2.6996,-3.3551,1.4337;-2.2287,1.1182,-.6348;.0753,.2732,.5146;1.3231,-.4076,.1774;2.5213,.426,.2518;2.4185,1.739,.6253;.0873,1.5947,.8742;1.3579,-1.6065,-.18;1.229,2.3302,.9242;-.8189,2.1193,1.1494;1.1991,3.7124,1.4255;.2376,4.1621,1.1822;1.9911,4.286,.9459;1.3442,3.7238,2.5081;3.2891,2.3762,.712;5.8737,-2.7923,.5553;5.554,-1.8454,.1333;6.411,-1.1287,-.7038;7.3957,-1.5177,-.9394;5.9894,.0874,-1.2401;6.6429,.6479,-1.9;4.721,.5825,-.9403;4.3937,1.5194,-1.3785;3.854,-.1256,-.0948;4.2865,-1.3522,.4324;3.6295,-1.9139,1.0839; oldchk=/home/mleiferm/archivo/herbicides/group12/fluridone/gaussian/octanol/CON #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 CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 12 12 12 12 16 14 1 12 1 1 1 1 1 12 12 1 12 1 12 1 12 12 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 1 0 1 1 1 1 1 0 0 1 0 1 0 1 0 0 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1062 A 1062 1546 1206 85 85 1912.5454778836 38 38 38 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 -0.0359460757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082704 0.000000 2.156030 1.393676 0.000000 2.722326 2.508094 1.499384 0.000000 3.407913 2.426245 1.395214 2.492730 0.000000 3.901287 2.818586 2.424444 3.786360 1.399077 0.000000 3.401049 2.418255 2.773947 4.272357 2.408548 1.403973 0.000000 4.290688 3.395235 3.855897 5.354284 3.389986 2.152897 1.081971 0.000000 2.156065 1.393532 2.400150 3.779324 2.783699 2.430534 1.391198 2.144733 0.000000 3.917240 3.591977 2.378513 1.358506 2.813635 4.183019 4.964280 6.018983 4.729371 0.000000 2.463523 2.775076 2.380015 1.354090 3.631467 4.787086 4.980114 6.034837 4.158184 2.175570 0.000000 3.415812 3.277076 2.379053 1.364306 3.136745 4.390045 4.921776 5.970956 4.474354 2.171340 2.172410 0.000000 2.480726 2.147650 3.384101 4.652644 3.867611 3.409300 2.146679 2.466419 1.083925 5.675561 4.808373 5.311720 0.000000 4.296391 3.402962 2.149783 2.682884 1.083444 2.154172 3.394787 4.291473 3.866943 2.539602 3.963302 3.152818 4.950860 0.000000 5.383431 4.300754 3.782577 4.991630 2.500498 1.482423 2.514348 2.722298 3.792310 5.118904 6.102135 5.494348 4.659345 2.709815 0.000000 6.270861 5.212662 4.894691 6.150956 3.708376 2.557380 3.113160 2.888459 4.461064 6.415107 7.265361 6.465099 5.142815 3.950062 1.460960 0.000000 7.674595 6.603428 6.165916 7.327238 4.874768 3.846056 4.510973 4.205787 5.881740 7.403737 8.499882 7.620248 6.553709 4.881309 2.464821 1.461494 0.000000 8.145901 7.063664 6.437581 7.464621 5.068224 4.247254 5.146609 4.988858 6.498024 7.292107 8.658530 7.851514 7.266254 4.854833 2.766141 2.451180 1.368924 0.000000 6.153209 5.097455 4.342663 5.320630 3.001737 2.460021 3.624907 3.888060 4.793976 5.090458 6.450890 5.922946 5.707899 2.804930 1.369581 2.454002 2.770855 2.348947 0.000000 6.075893 5.093453 5.034399 6.350817 4.081089 2.895860 2.982917 2.587633 4.195206 6.856198 7.384122 6.545702 4.703711 4.527066 2.379277 1.251519 2.381382 3.600786 3.601877 0.000000 7.503779 6.441711 5.677526 6.590895 4.313481 3.731850 4.814617 4.885873 6.065566 6.254615 7.755305 7.108360 6.929357 3.981854 2.393731 2.839335 2.397431 1.361482 1.359080 4.090604 0.000000 5.899312 4.909349 4.028226 4.827899 2.810405 2.688951 3.881708 4.337547 4.836387 4.398236 5.891226 5.578965 5.795444 2.484589 2.147210 3.452286 3.850909 3.301517 1.082600 4.515230 2.071032 0.000000 8.453645 7.434344 6.564372 7.291502 5.261691 4.908429 6.024233 6.153368 7.188241 6.704340 8.408181 7.884567 8.071473 4.766987 3.731006 4.306650 3.731735 2.453891 2.454508 5.558159 1.470621 2.585764 0.000000 8.140110 7.173432 6.176269 6.714281 4.952063 4.888088 6.101060 6.409647 7.128338 5.972575 7.805329 7.328225 8.074605 4.318498 3.949131 4.803170 4.476539 3.307289 2.590211 6.032226 2.098981 2.300071 1.089038 0.000000 9.368823 8.337390 7.423424 8.098406 6.084639 5.739755 6.884202 6.973125 8.089060 7.485812 9.271008 8.569875 8.979282 5.508212 4.467550 4.802786 3.957576 2.602448 3.297433 6.032436 2.099196 3.554171 1.089257 1.773718 0.000000 8.765474 7.764295 7.018824 7.823252 5.781830 5.310021 6.264011 6.288149 7.420499 7.252111 8.843983 8.550632 8.222990 5.425169 4.182211 4.743542 4.165547 2.939173 2.963557 5.969774 2.112888 3.016509 1.092299 1.781793 1.781868 0.000000 9.221026 8.139385 7.485310 8.462700 6.106455 5.325400 6.212825 6.003828 7.570502 8.208676 9.669127 8.828721 8.320657 5.817394 3.845807 3.449698 2.145842 1.082352 3.299824 4.515219 2.071447 4.139162 2.581182 3.566814 2.320918 2.970626 0.000000 10.544554 9.631150 9.730234 11.074205 8.741590 7.471874 7.338639 6.494237 8.493755 11.513222 12.081947 11.234105 8.636474 9.075010 6.559001 5.151390 4.657048 5.698747 7.268423 4.726377 6.924454 8.322674 8.057276 8.973439 8.082654 8.172484 5.780869 0.000000 10.222545 9.259678 9.213015 10.501645 8.134827 6.923754 6.982948 6.238841 8.214256 10.852326 11.579643 10.636107 8.490700 8.363198 5.886494 4.468737 3.790914 4.787656 6.501458 4.214555 6.063531 7.573996 7.178054 8.090460 7.137873 7.374210 4.825696 1.084808 0.000000 11.177644 10.191397 9.999469 11.191587 8.847406 7.747250 7.992672 7.353316 9.250850 11.452173 12.347978 11.226711 9.619195 8.927311 6.602375 5.213713 4.296541 5.092149 7.063757 5.102594 6.439448 8.139712 7.425215 8.346294 7.181617 7.715935 4.902572 2.154494 1.396059 0.000000 12.145129 11.178576 11.023356 12.215076 9.894817 8.791910 8.985332 8.313396 10.213900 12.502110 13.364907 12.210858 10.531943 9.983397 7.675260 6.273360 5.381137 6.150303 8.147940 6.085972 7.503729 9.223310 8.446533 9.380805 8.151458 8.716591 5.895225 2.485015 2.156338 1.084615 0.000000 11.022566 10.000925 9.621969 10.702573 8.386212 7.423387 7.908926 7.424189 9.206764 10.831671 11.930464 10.696633 9.721046 8.304581 6.171768 4.901884 3.790597 4.354190 6.448102 5.044199 5.689950 7.496104 6.572195 7.453520 6.196272 6.989356 4.042459 3.395468 2.410693 1.394265 2.154997 0.000000 11.888809 10.866739 10.406358 11.406032 9.150249 8.278480 8.851877 8.424814 10.142020 11.473299 12.669850 11.329213 10.696749 8.973695 7.007483 5.807738 4.654858 5.041153 7.181198 5.997691 6.333738 8.194056 7.077126 7.929576 6.555484 7.547803 4.588892 4.295952 3.396578 2.154241 2.485766 1.084786 0.000000 9.891121 8.846121 8.383078 9.439754 7.104259 6.186860 6.801273 6.415369 8.125581 9.506218 10.680531 9.492980 8.729554 6.976930 4.877980 3.711420 2.506834 3.014906 5.078197 4.084104 4.327118 6.117050 5.272256 6.117121 4.972486 5.758618 2.828018 3.867138 2.782342 2.416656 3.400706 1.394305 2.149266 0.000000 9.968882 8.915925 8.291229 9.219210 6.966319 6.221810 7.034071 6.799921 8.344889 9.157359 10.507721 9.231984 9.054498 6.676047 4.877036 3.944918 2.712836 2.822186 4.860641 4.519251 3.996852 5.824189 4.783039 5.551081 4.339299 5.409699 2.514874 4.951832 3.867041 3.396604 4.292836 2.148555 2.467904 1.084861 0.000000 8.792217 7.749109 7.421228 8.603966 6.187916 5.112600 5.575702 5.096888 6.918143 8.766325 9.775125 8.781677 7.464275 6.231999 3.848294 2.561036 1.483461 2.460899 4.252880 2.903577 3.736264 5.331388 4.908183 5.752757 4.900619 5.281332 2.688752 3.407724 2.428926 2.813391 3.898003 2.432515 3.411057 1.402837 2.155326 0.000000 8.992526 8.000307 7.912333 9.213239 6.808025 5.580077 5.700203 4.998332 6.982762 9.531889 10.288944 9.426449 7.336201 7.049063 4.514804 3.120721 2.512118 3.616942 5.149107 3.002722 4.811424 6.215353 6.014026 6.882158 6.109184 6.223507 3.869675 2.146624 1.392576 2.419579 3.402344 2.787358 3.872089 2.411639 3.396601 1.403347 0.000000 8.327512 7.367129 7.431468 8.811608 6.425968 5.105858 5.005217 4.183510 6.246329 9.212188 9.797122 9.122240 6.500491 6.816573 4.211931 2.900012 2.719531 3.875675 4.990188 2.617616 4.878522 6.004944 6.138314 6.959415 6.414265 6.247828 4.319707 2.467233 2.147589 3.398450 4.293585 3.869809 4.954546 3.394234 4.293634 2.153523 1.082460 0.000000 C19H14F3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.20460959999986 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;19;23;29;30;32;34;36;37;10;11;12;21;20;1;8;13;14;22;24;25;26;27;28;31;33;35;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0C0C0C0C0O0N0H0C0H0H0H0H0H0C0C0H0C0H0C0H0C0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7659,-2.1974,-.774;3.8085,-1.6953,-.7142;3.6765,-.5041,-.003;4.8491,.0645,.7386;2.4442,.144,.0872;1.3182,-.385,-.5527;1.4565,-1.5865,-1.2658;.5953,-2.0109,-1.7646;2.6875,-2.2294,-1.3468;4.8696,1.4227,.7189;6.0388,-.3487,.2414;4.8472,-.2874,2.0567;2.777,-3.1523,-1.9082;2.3572,1.0561,.6656;.0186,.3255,-.4921;-1.2135,-.3997,-.1912;-2.4175,.4265,-.1303;-2.3341,1.774,-.3569;-.0123,1.6789,-.7001;-1.23,-1.6314,.0299;-1.1587,2.4053,-.6279;.8811,2.2389,-.9453;-1.1529,3.8353,-.9712;-.1857,4.2632,-.7118;-1.9305,4.3445,-.4032;-1.3359,3.967,-2.04;-3.2103,2.4093,-.3415;-5.7629,-2.7664,-.6793;-5.4332,-1.8702,-.1646;-6.2639,-1.2595,.7768;-7.2378,-1.6811,1.0006;-5.8297,-.1078,1.4317;-6.4624,.3694,2.1725;-4.5748,.4289,1.1464;-4.237,1.3135,1.6758;-3.7346,-.1722,.1973;-4.1794,-1.3355,-.4494;-3.5428,-1.8147,-1.1821; 0.5131893 0.1021912 0.0931031 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= 1062 RedAO= T EigKep= 1.01D-06 NBF= 1062 NBsUse= 1057 1.00D-06 EigRej= 6.81D-07 NBFU= 1057 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= 1146 1146 1146 1146 1146 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1162.35765327822 -1162.39428509850 -0.036631820288 -1162.43114642031 -0.036861321806 -1162.43159182839 -0.000445408077 -1162.43162735859 -0.000035530207 -1162.43163076065 -0.000003402059 -1162.43163174261 -0.000000981956 -1162.43163176881 -0.000000026198 -1162.43163177534 -0.000000006529 -1162.43163177541 -0.000000000074 -1162.43163177563 -0.000000000216 -1162.43163177566 -0.000000000037 -1162.43163178 12 1.157383081114e+03 -6.545923502449e+03 2.313599190202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691478 LenY= 11320235836 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. PT14618.300S Mon Feb 6 21:48:13 2023 -24.71880 -24.71740 -24.71373 -19.08109 -14.39304 -10.43069 -10.24684 -10.22850 -10.22689 -10.21089 -10.20410 -10.19821 -10.19034 -10.19017 -10.18895 -10.18875 -10.18816 -10.18282 -10.18203 -10.17445 -10.17332 -10.17273 -10.17234 -10.17191 -1.31710 -1.23296 -1.22778 -1.01390 -1.00144 -0.88153 -0.86306 -0.82338 -0.80932 -0.78635 -0.75752 -0.74770 -0.74473 -0.71234 -0.70646 -0.66697 -0.63818 -0.62730 -0.61792 -0.60337 -0.59861 -0.59492 -0.58654 -0.56219 -0.53004 -0.52691 -0.51144 -0.50546 -0.48327 -0.48113 -0.47897 -0.47482 -0.46678 -0.45704 -0.45330 -0.44943 -0.44478 -0.44241 -0.43563 -0.42768 -0.42122 -0.42060 -0.41409 -0.41357 -0.40843 -0.40184 -0.39724 -0.38144 -0.37208 -0.36573 -0.35874 -0.35860 -0.34853 -0.34424 -0.30036 -0.27634 -0.27299 -0.26070 -0.24839 -0.24563 -0.22093 -0.05162 -0.03690 -0.03545 -0.02378 -0.01576 0.00173 0.00672 0.01157 0.01450 0.02458 0.02884 0.03141 0.03704 0.03834 0.04402 0.04774 0.04871 0.04902 0.05581 0.05802 0.06169 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1.65298 1.65759 1.66447 1.67399 1.68951 1.69611 1.69809 1.70493 1.70685 1.71257 1.71927 1.73193 1.73369 1.74051 1.75695 1.76654 1.76873 1.77565 1.78174 1.79259 1.80046 1.80710 1.81309 1.82976 1.83179 1.83928 1.84885 1.85854 1.86712 1.87217 1.88434 1.88800 1.89594 1.91076 1.92258 1.93002 1.93723 1.94416 1.95093 1.96337 1.97176 1.97591 1.98150 1.99398 2.00197 2.00697 2.01416 2.02297 2.03058 2.03502 2.04269 2.05788 2.06525 2.07542 2.08041 2.08878 2.09235 2.10136 2.11547 2.11973 2.13348 2.13900 2.14651 2.16931 2.17278 2.17908 2.18369 2.19543 2.20954 2.21539 2.22409 2.24494 2.24945 2.25851 2.28714 2.28975 2.31276 2.31348 2.32631 2.34820 2.36060 2.36534 2.37448 2.39173 2.40770 2.42867 2.43731 2.44668 2.45491 2.46459 2.47582 2.48670 2.49443 2.51359 2.53617 2.54272 2.54290 2.54970 2.56447 2.57498 2.58569 2.60283 2.62669 2.63090 2.63582 2.64598 2.65237 2.67091 2.68470 2.69391 2.70564 2.72280 2.73129 2.73564 2.74320 2.74775 2.77119 2.77701 2.77836 2.78304 2.80274 2.80739 2.81424 2.81930 2.82259 2.82955 2.84099 2.84697 2.84948 2.85362 2.85771 2.87518 2.88653 2.89320 2.89674 2.90778 2.91365 2.91553 2.92129 2.92746 2.93362 2.93554 2.93836 2.94369 2.94854 2.95974 2.96586 2.97129 2.97306 2.98061 2.98485 2.99222 2.99884 3.01819 3.02465 3.03652 3.05308 3.06635 3.07072 3.08159 3.08543 3.09035 3.10927 3.12075 3.12229 3.13539 3.14036 3.14669 3.15026 3.16604 3.17286 3.18373 3.19009 3.19663 3.20260 3.20944 3.21494 3.22390 3.23080 3.23734 3.25089 3.25449 3.25843 3.26696 3.27201 3.28354 3.29516 3.30072 3.31214 3.31539 3.31742 3.32823 3.33169 3.33673 3.34426 3.34930 3.36121 3.36904 3.37601 3.37952 3.38982 3.39571 3.41193 3.41752 3.42234 3.42959 3.43824 3.44372 3.45565 3.46419 3.47266 3.47908 3.49225 3.50019 3.50650 3.51458 3.52127 3.52990 3.53748 3.54401 3.55664 3.56765 3.57264 3.57996 3.58177 3.58860 3.60429 3.61593 3.62923 3.63462 3.63635 3.64966 3.65963 3.66639 3.67800 3.68337 3.69136 3.69435 3.70157 3.71073 3.72497 3.73585 3.74072 3.75030 3.76448 3.77487 3.78485 3.80169 3.80373 3.81780 3.82016 3.84522 3.85299 3.86612 3.88473 3.89226 3.89924 3.92513 3.94483 3.97325 3.97717 3.99781 4.00125 4.02144 4.04637 4.07733 4.09664 4.10499 4.11584 4.12836 4.14060 4.15016 4.15862 4.17378 4.18701 4.19129 4.20762 4.21749 4.22751 4.23861 4.24228 4.25253 4.26918 4.27520 4.28473 4.29657 4.30449 4.30756 4.31735 4.32644 4.33540 4.34865 4.35202 4.35523 4.36332 4.37722 4.38535 4.38892 4.39130 4.39670 4.41834 4.42775 4.43554 4.44999 4.46805 4.46897 4.47978 4.48412 4.49199 4.50010 4.50543 4.51004 4.52482 4.53475 4.53649 4.54849 4.56164 4.57119 4.57520 4.58553 4.59042 4.60141 4.62769 4.63354 4.65092 4.66489 4.66934 4.69899 4.70348 4.70548 4.71255 4.71801 4.72171 4.73038 4.73675 4.74234 4.75780 4.76558 4.77852 4.79167 4.80313 4.81395 4.81947 4.84583 4.86435 4.88452 4.89346 4.90886 4.91390 4.92317 4.94004 4.95870 4.96358 4.98403 5.00026 5.02093 5.08049 5.11331 5.12046 5.13262 5.15975 5.18360 5.20689 5.21271 5.24873 5.26138 5.32831 5.35130 5.36392 5.40942 5.43589 5.43918 5.46125 5.52735 5.56088 5.59274 5.67646 5.69931 5.75022 5.77438 5.78884 5.81502 5.88567 5.90437 5.93050 5.94925 5.95350 5.96091 5.98841 6.02213 6.04650 6.05563 6.08693 6.17481 6.21156 6.25814 6.27201 6.39839 6.47706 6.48627 6.52206 6.52659 6.53155 6.57590 6.58909 6.59311 6.60060 6.61039 6.62076 6.62965 6.63353 6.65915 6.67209 6.68216 6.72226 6.73252 6.73838 6.77673 6.82507 6.83331 6.84183 6.85056 6.85505 6.89589 6.91849 7.04162 7.09286 7.09684 7.09729 7.14522 7.15680 7.16208 7.16977 7.17334 7.18656 7.19184 7.20558 7.23169 7.24456 7.26182 7.27375 7.28238 7.29380 7.30463 7.31670 7.31946 7.32377 7.32955 7.33249 7.35834 7.36203 7.36644 7.37333 7.37771 7.40232 7.42541 7.43563 7.44440 7.44755 7.45432 7.46145 7.46909 7.47804 7.49065 7.49878 7.51571 7.52257 7.53990 7.55157 7.57501 7.59177 7.61681 7.63506 7.64410 7.64589 7.65972 7.66945 7.69324 7.69573 7.70172 7.74855 7.76694 7.78582 7.85075 7.87039 7.88941 7.89401 7.90840 7.91211 7.93261 7.94355 7.94574 7.96179 7.96799 7.97608 7.97874 7.98804 8.01344 8.03186 8.05516 8.07333 8.09245 8.09991 8.12409 8.15317 8.23688 8.24833 8.26205 8.29010 8.30697 8.31935 8.32985 8.38864 8.41985 8.43812 8.47021 8.48158 8.50135 8.53930 8.75998 8.87612 8.97597 9.02300 9.09339 9.12770 9.38835 9.39272 10.53823 10.61904 10.84636 11.38039 11.44044 14.48711 14.53148 14.67874 14.83997 15.10138 19.28882 19.29633 19.31602 19.34843 19.35269 19.35683 19.36944 19.37231 19.39776 19.44887 19.45849 19.45996 19.61688 19.84236 19.85604 23.99906 24.05955 24.35278 24.41529 24.52491 24.72065 24.94217 24.96351 24.99780 25.01072 25.12437 25.35942 25.36810 25.40767 25.41063 25.51818 25.66254 25.79016 25.79675 36.20256 50.43719 66.96104 67.03489 67.05230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 H C C C C C C H C F F F H H C C C C C O N H C H H H H H C C H C H C H C C H 0.157525 -0.466785 0.441343 1.637641 -0.830069 0.914646 -0.494833 0.159757 -0.254932 -0.507923 -0.536029 -0.467256 0.153865 0.154266 0.796511 -0.293967 0.862427 -0.244433 -0.170789 -0.970319 -0.850285 0.194173 -0.183948 0.168078 0.166765 0.164390 0.192522 0.148905 -0.315163 -0.420963 0.150858 -0.314537 0.149623 -0.428506 0.153156 1.282460 -0.452681 0.154509 -0.00000 -3.1462 8.8706 -3.7734 10.1402 -146.4106 -114.1587 -137.1733 -16.5352 -7.8926 2.5553 -13.8297 18.4222 -4.5924 -16.5352 -7.8926 2.5553 -76.7490 98.1090 12.2036 15.2894 -19.9079 -2.6652 18.8726 10.1464 -33.2992 -0.6144 -11429.8026 -1755.5050 -765.1318 12.5969 -283.9668 -131.5384 -20.8588 87.1654 7.1368 -2035.7350 -2029.4493 -429.4573 82.2247 44.5296 -25.5162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR MLEIFERM 2023-02-06T00:00:00.000 0 Single Point CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1162.4316318 RMSD=8.055e-09 Dipole=1.1558526,3.3065832,1.9095484 Quadrupole=-10.0861977,14.0278915,-3.9416938,12.7497632,-4.6733109,0.4869646 PG=C01 [X(C19H14F3N1O1)] 0 -4.6567444513 -2.2881525377 0.3450968645 0 -3.7022498989 -1.7779946106 0.3755364561 0 -3.5564159724 -0.5136216742 -0.1922902888 0 -4.7078370373 0.1291997262 -0.9058459558 0 -2.3274992497 0.1464487861 -0.1659841327 0 -1.2194343163 -0.4458589128 0.4494670911 0 -1.3715599125 -1.7205965141 1.0178337843 0 -0.524258742 -2.1943453355 1.4956459805 0 -2.5990275463 -2.3744647576 0.9830359377 0 -4.7408918062 1.4764477724 -0.7344747222 0 -5.9102760481 -0.3430858996 -0.500078901 0 -4.6578158676 -0.0720891951 -2.2542939221 0 -2.6995777518 -3.3551111662 1.4337190588 0 -2.2286621426 1.1181889178 -0.6348159273 0 0.0752648633 0.2732343015 0.5145615071 0 1.3231429287 -0.4075879932 0.1773884109 0 2.5212772755 0.4260161274 0.2518362099 0 2.41850826 1.7390069502 0.6252609302 0 0.087251107 1.5947001639 0.874195267 0 1.357914335 -1.6064966471 -0.1799745008 0 1.2290494504 2.3301561985 0.9241987154 0 -0.8188761875 2.1193110143 1.1494037693 0 1.1990746108 3.7123581511 1.4255420647 0 0.2375815535 4.1621402049 1.1821672299 0 1.9911236474 4.286017981 0.9459028217 0 1.34418342 3.7238205232 2.5080986518 0 3.2890818617 2.3762407708 0.7119864508 0 5.8736528151 -2.7923062218 0.5552806998 0 5.5540130259 -1.8454347794 0.133292529 0 6.4110035296 -1.1286539573 -0.7038291535 0 7.3956650612 -1.5176717029 -0.9394054511 0 5.9894335132 0.0873567837 -1.2400850452 0 6.6429426233 0.6479057084 -1.8999874377 0 4.7209635422 0.5825122595 -0.9402662342 0 4.3936891609 1.5193914949 -1.3785264302 0 3.8540215036 -0.1256375627 -0.0947559414 0 4.2865165731 -1.352206873 0.4323672657 0 3.6294851847 -1.9139436558 1.0838902829