Gaussian 16 GINC-VELLON MLEIFERM Optimization CONF11 octanol EM64L-G16RevC.01 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 90 90 646 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H16F3NO2)] C1[X(C19H16F3NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 331.20400959999984 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;9;14;17;21;22;24;26;28;30;31;32;33;10;13;23;8;15;40;11;12;16;18;19;20;25;27;29;34;35;36;37;38;39;41/rA:41nC0C0C0C0C0C0C0N0C0F0H0H0F0C0O0H0C0H0H0H0C0C0F0C0H0C0H0C0H0C0C0C0C0H0H0H0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4929,-.7901,.9905;3.6518,-1.8819,1.2311;2.3454,-1.8314,.8266;1.8444,-.6892,.1685;4.033,.3306,.3608;2.6947,.4117,-.0706;.1171,.5612,-.9069;2.2816,1.5348,-.695;.5085,-.5823,-.2772;5.7688,-.8477,1.3853;4.0479,-2.7539,1.7352;1.6888,-2.6718,1.0099;4.8464,1.3627,.1438;1.0479,1.6256,-1.1038;-1.1231,.793,-1.3919;-.1686,-1.4105,-.1098;.614,2.8798,-1.7888;.2371,2.682,-2.7935;1.4529,3.5676,-1.866;-.1867,3.3785,-1.239;-2.9089,-.1573,-.0546;-3.8705,-1.1698,-.0461;-4.7079,-1.2674,1.0019;-4.0386,-2.1078,-1.0434;-4.8113,-2.8596,-.9502;-3.2091,-2.0589,-2.1495;-3.3201,-2.7804,-2.9472;-2.2363,-1.0813,-2.2226;-1.5756,-1.0205,-3.078;-2.097,-.156,-1.1968;-2.8067,.8401,1.1207;-4.1169,1.618,1.2756;-2.441,.0986,2.4054;-4.9651,.9918,1.5392;-4.3673,2.1452,.3518;-4.0016,2.362,2.0664;-3.1913,-.631,2.6972;-2.344,.8139,3.2245;-1.4871,-.4208,2.2967;-1.759,1.7685,.9445;-2.0036,2.3992,.2585; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4726918/Gau-25878.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4726918/" chk=/home/mleiferm/archivo/ipflufenoquin/ipflunequin_censo/octanol/CONF11/opt-b #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 CONF11 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 12 12 14 12 19 1 1 19 12 16 1 12 1 1 1 12 12 19 12 1 12 1 12 1 12 12 12 12 1 1 1 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 18.9984033 1.0078250 1.0078250 18.9984033 12.0000000 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 0 2 0 1 1 1 1 0 0 1 0 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 0 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 14 15 17 17 17 21 21 21 22 22 24 24 26 26 28 28 31 31 31 32 32 32 33 33 33 40 2 5 10 3 11 4 12 6 9 6 13 8 9 14 15 14 16 17 30 18 19 20 22 30 31 23 24 25 26 27 28 29 30 32 33 40 34 35 36 37 38 39 41 1.3991 1.3653 1.3368 1.3685 1.0823 1.4102 1.0822 1.4114 1.4124 1.4085 1.3318 1.3497 1.3628 1.4277 1.3517 1.3028 1.0828 1.4935 1.3737 1.0912 1.0876 1.0918 1.3964 1.4014 1.5448 1.3451 1.3794 1.0821 1.3834 1.0814 1.381 1.0825 1.3885 1.5316 1.5278 1.4109 1.0867 1.0928 1.0919 1.0864 1.0918 1.0916 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 5 1 1 3 2 2 4 3 3 6 1 1 6 4 4 5 9 9 14 6 4 4 7 7 7 8 7 14 14 14 18 18 19 22 22 30 21 21 23 22 22 25 24 24 27 26 26 29 15 15 21 21 21 21 32 32 33 31 31 31 34 34 35 31 31 31 37 37 38 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 14 14 14 15 17 17 17 17 17 17 21 21 21 22 22 22 24 24 24 26 26 26 28 28 28 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 40 5 10 10 3 11 11 4 12 12 6 9 9 6 13 13 5 8 8 14 15 15 14 7 16 16 8 17 17 30 18 19 20 19 20 20 30 31 31 23 24 24 25 26 26 27 28 28 29 30 30 21 28 28 32 33 40 33 40 40 34 35 36 35 36 36 37 38 39 38 39 39 41 121.1567 119.3009 119.5425 119.6198 119.2624 121.1178 120.4619 120.0335 119.5046 119.7908 122.9979 117.2112 120.5707 120.3661 119.0631 118.3991 122.8902 118.7106 120.1355 124.9768 114.8867 119.5355 118.7509 118.9957 122.2532 121.4766 119.9937 118.5295 118.75 111.7413 109.8462 111.4532 108.4023 107.0485 108.2147 113.8644 120.6032 125.5323 119.0807 124.9341 115.9847 119.8136 118.7449 121.4412 120.3062 119.3216 120.3721 120.7608 120.2204 119.0183 121.8099 115.256 122.9136 110.3818 110.0134 112.2694 111.48 108.2821 104.2782 113.5544 110.8252 109.2125 107.7087 107.421 107.9174 112.7373 109.5224 110.8803 107.4459 108.0999 107.9862 109.3388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 5 10 10 2 2 10 10 1 1 11 11 2 2 12 12 3 3 9 9 3 3 6 6 1 1 13 13 4 5 14 14 15 15 9 9 15 15 9 14 6 6 7 7 7 8 8 8 7 7 30 30 31 31 22 22 31 31 22 22 22 30 30 30 21 21 23 23 22 22 25 25 24 24 27 27 26 26 29 29 21 21 21 33 33 33 40 40 40 21 21 21 32 32 32 40 40 40 21 32 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 14 14 14 14 14 14 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 6 6 6 6 8 8 9 9 9 9 14 14 14 14 15 15 14 14 17 17 17 17 17 17 30 30 22 22 22 22 30 30 30 30 31 31 31 31 31 31 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 40 40 40 3 11 3 11 6 13 6 13 4 12 4 12 6 9 6 9 5 8 5 8 7 16 7 16 4 8 4 8 14 14 4 16 4 16 8 17 8 17 30 30 7 17 18 19 20 18 19 20 21 28 23 24 23 24 15 28 15 28 32 33 40 32 33 40 25 26 25 26 27 28 27 28 29 30 29 30 15 21 15 21 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 41 41 41 0.1858 -179.8407 -179.8278 0.1457 -0.3482 179.7682 179.6654 -0.2182 0.1014 -179.9577 -179.8717 0.0693 -0.2225 179.6911 179.8362 -0.2501 0.0628 179.958 -179.8558 0.0394 -179.8458 0.0178 0.07 179.9336 0.2192 -179.6804 -179.8957 0.2047 -0.0716 179.8232 -0.1442 179.9969 179.465 -0.3939 0.1161 -179.7258 -179.531 0.6272 3.0267 -177.3459 -0.0057 179.8385 -58.6532 -179.0017 61.0718 121.5002 1.1518 -118.7747 88.8804 -92.7224 -179.9584 0.2967 -0.0904 -179.8353 178.0913 -0.1819 -1.769 179.9577 -60.3847 63.0554 178.7003 119.4669 -117.093 -1.4481 179.848 -0.3541 0.096 179.8939 -179.869 0.2755 -0.0746 -179.93 -179.8984 -0.1766 0.2463 179.968 -178.2415 0.1361 1.485 179.8626 63.8807 -57.5077 -176.2659 -58.7043 179.9074 61.1491 -172.8546 65.7571 -53.0011 -61.9748 178.4556 59.3839 60.8214 -58.7483 -177.8199 177.4368 57.8671 -61.2045 72.5845 -49.5319 -168.3487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 671 A 646 A 1028 671 2223.2643758101 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 646 RedAO= T EigKep= 1.01D-06 NBF= 646 NBsUse= 641 1.00D-06 EigRej= 8.82D-07 NBFU= 641 Berny optimization. local minimum Step number 14 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00357 0.00545 0.00830 0.00921 0.01349 0.01644 0.01675 0.01955 0.01961 0.02031 0.02129 0.02146 0.02176 0.02191 0.02233 0.02251 0.02266 0.02287 0.02306 0.02308 0.02322 0.02327 0.02336 0.02356 0.02411 0.02628 0.02663 0.03374 0.05446 0.05470 0.05552 0.05805 0.05877 0.06105 0.07314 0.07390 0.07817 0.08466 0.14940 0.15841 0.15964 0.15988 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16020 0.16070 0.16249 0.16403 0.16632 0.17465 0.21555 0.22164 0.22193 0.23432 0.23705 0.24098 0.24559 0.24685 0.24837 0.24917 0.24982 0.25000 0.25025 0.25047 0.25181 0.26411 0.29080 0.29754 0.30800 0.32279 0.33450 0.34495 0.34602 0.34611 0.34629 0.34651 0.34726 0.35154 0.35454 0.35684 0.35718 0.35735 0.35738 0.35763 0.35845 0.36098 0.38131 0.40311 0.41174 0.41581 0.41990 0.43293 0.44278 0.45476 0.45508 0.47297 0.47873 0.48587 0.49052 0.49782 0.50014 0.50844 0.51758 0.52974 0.54081 0.54836 0.56679 0.56856 0.58698 0.64973 0.70865 -4.57207471e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.64953 2.59211 2.56040 2.59945 2.04707 2.67711 2.04805 2.69443 2.67684 2.67321 2.54737 2.57093 2.58483 2.70398 2.59487 2.48687 2.04604 2.83205 2.63752 2.06811 2.05944 2.06946 2.64951 2.65636 2.92673 2.58151 2.61310 2.04675 2.62883 2.04697 2.62302 2.04706 2.63265 2.90426 2.89804 2.71216 2.06033 2.06778 2.06534 2.05640 2.06515 2.06491 1.82339 2.12327 2.08213 2.07779 2.08147 2.07151 2.13020 2.10419 2.09792 2.08108 2.09476 2.14557 2.04285 2.10670 2.08565 2.09083 2.05597 2.14718 2.08003 2.10454 2.17750 2.00110 2.07876 2.07326 2.08982 2.12010 2.11973 2.08359 2.07984 2.07414 1.93399 1.92036 1.93012 1.90901 1.86504 1.90431 1.98348 2.09732 2.20213 2.07364 2.18543 2.02410 2.07959 2.07013 2.13344 2.09934 2.08133 2.10249 2.12082 2.09725 2.06511 2.11248 2.02076 2.14861 1.91598 1.93204 1.96588 1.95304 1.89047 1.80437 1.95677 1.92082 1.89937 1.89284 1.89816 1.89483 1.95761 1.89433 1.91918 1.89577 1.90285 1.89291 1.91101 0.00203 -3.13960 -3.14019 0.00137 -0.00011 3.14070 -3.14107 -0.00027 -0.00027 3.14108 3.14135 -0.00048 -0.00333 3.13959 3.13850 -0.00176 0.00511 -3.13334 -3.13774 0.00700 3.14036 0.00433 0.00006 -3.13597 -0.00343 3.13514 3.13895 -0.00566 -0.00447 3.14030 -0.00902 3.12690 -3.13954 -0.00362 0.01201 -3.12043 -3.13959 0.01116 -0.00089 -3.13200 -0.00500 3.12746 -1.01369 -3.12706 1.05114 2.13685 0.02348 -2.08151 1.65731 -1.53792 -3.11681 0.01797 0.00205 3.13683 3.06984 -0.01410 -0.04740 -3.13134 -1.11943 1.04526 3.05572 1.99636 -2.12213 -0.11168 3.13874 -0.01022 -0.00949 3.12474 -3.13583 -0.00260 -0.00184 3.13139 -3.13275 0.00591 0.00047 3.13912 -3.08368 0.00305 0.05507 -3.14138 1.05457 -1.05378 -3.12816 -1.09784 3.07700 1.00262 -3.07562 1.09922 -0.97516 -1.10667 3.08188 1.01382 1.03663 -1.05800 -3.12606 3.06726 0.97263 -1.09543 1.03857 -1.08402 3.12472 -0.00004 -0.00003 0.00009 0.00003 -0.00000 -0.00000 0.00000 -0.00002 0.00006 -0.00000 0.00007 0.00003 0.00001 0.00012 -0.00010 0.00002 -0.00001 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-0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00023 -0.00023 -0.00023 2.64953 2.59211 2.56040 2.59945 2.04707 2.67711 2.04805 2.69443 2.67684 2.67321 2.54737 2.57093 2.58483 2.70398 2.59487 2.48688 2.04604 2.83206 2.63753 2.06811 2.05944 2.06946 2.64951 2.65636 2.92672 2.58151 2.61310 2.04675 2.62883 2.04697 2.62301 2.04706 2.63265 2.90426 2.89805 2.71216 2.06034 2.06777 2.06534 2.05640 2.06515 2.06491 1.82338 2.12327 2.08213 2.07779 2.08147 2.07151 2.13021 2.10419 2.09792 2.08108 2.09476 2.14557 2.04285 2.10670 2.08565 2.09083 2.05597 2.14718 2.08003 2.10454 2.17749 2.00111 2.07875 2.07326 2.08982 2.12009 2.11973 2.08359 2.07984 2.07414 1.93399 1.92037 1.93012 1.90901 1.86504 1.90431 1.98349 2.09731 2.20213 2.07364 2.18542 2.02411 2.07959 2.07013 2.13344 2.09933 2.08134 2.10249 2.12083 2.09724 2.06511 2.11246 2.02079 2.14862 1.91595 1.93206 1.96588 1.95304 1.89050 1.80434 1.95674 1.92082 1.89937 1.89284 1.89817 1.89484 1.95762 1.89432 1.91918 1.89577 1.90286 1.89291 1.91100 0.00202 -3.13960 -3.14019 0.00137 -0.00010 3.14069 -3.14107 -0.00028 -0.00027 3.14108 3.14135 -0.00048 -0.00333 3.13960 3.13850 -0.00175 0.00511 -3.13334 -3.13775 0.00699 3.14035 0.00432 0.00006 -3.13597 -0.00344 3.13513 3.13896 -0.00566 -0.00446 3.14032 -0.00903 3.12690 -3.13953 -0.00360 0.01202 -3.12044 -3.13960 0.01113 -0.00112 -3.13221 -0.00501 3.12747 -1.01363 -3.12701 1.05119 2.13688 0.02350 -2.08148 1.65762 -1.53763 -3.11671 0.01805 0.00210 3.13686 3.06973 -0.01418 -0.04746 -3.13137 -1.11960 1.04508 3.05551 1.99614 -2.12237 -0.11193 3.13873 -0.01024 -0.00952 3.12469 -3.13583 -0.00263 -0.00185 3.13135 -3.13271 0.00593 0.00047 3.13911 -3.08362 0.00309 0.05511 -3.14136 1.05452 -1.05382 -3.12821 -1.09789 3.07696 1.00257 -3.07566 1.09919 -0.97520 -1.10671 3.08185 1.01380 1.03658 -1.05806 -3.12610 3.06723 0.97260 -1.09545 1.03834 -1.08424 3.12449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000034 0.001613 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.423330e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 14 15 17 17 17 21 21 21 22 22 24 24 26 26 28 28 31 31 31 32 32 32 33 33 33 40 2 5 10 3 11 4 12 6 9 6 13 8 9 14 15 14 16 17 30 18 19 20 22 30 31 23 24 25 26 27 28 29 30 32 33 40 34 35 36 37 38 39 41 1.4021 1.3717 1.3549 1.3756 1.0833 1.4167 1.0838 1.4258 1.4165 1.4146 1.348 1.3605 1.3678 1.4309 1.3731 1.316 1.0827 1.4987 1.3957 1.0944 1.0898 1.0951 1.4021 1.4057 1.5488 1.3661 1.3828 1.0831 1.3911 1.0832 1.388 1.0833 1.3931 1.5369 1.5336 1.4352 1.0903 1.0942 1.0929 1.0882 1.0928 1.0927 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 5 1 1 3 2 2 4 3 3 6 1 1 6 4 4 5 9 9 14 6 4 4 7 7 7 8 7 14 14 14 18 18 19 22 22 30 21 21 23 22 22 25 24 24 27 26 26 29 15 15 21 21 21 21 32 32 33 31 31 31 34 34 35 31 31 31 37 37 38 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 14 14 14 15 17 17 17 17 17 17 21 21 21 22 22 22 24 24 24 26 26 26 28 28 28 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 40 5 10 10 3 11 11 4 12 12 6 9 9 6 13 13 5 8 8 14 15 15 14 7 16 16 8 17 17 30 18 19 20 19 20 20 30 31 31 23 24 24 25 26 26 27 28 28 29 30 30 21 28 28 32 33 40 33 40 40 34 35 36 35 36 36 37 38 39 38 39 39 41 121.6543 119.2971 119.0486 119.2596 118.6889 122.0515 120.561 120.2019 119.2371 120.021 122.9324 117.0465 120.705 119.4991 119.7959 117.7984 123.0242 119.1771 120.5812 124.7617 114.6543 119.104 118.7889 119.7378 121.4726 121.4514 119.3807 119.1659 118.8392 110.8094 110.0287 110.588 109.3779 106.8587 109.1089 113.6453 120.1674 126.1728 118.8111 125.2157 115.9722 119.1517 118.6099 122.237 120.2831 119.2516 120.4636 121.5141 120.1635 118.3222 121.0364 115.7812 123.1065 109.7774 110.698 112.6364 111.9011 108.3159 103.3825 112.1146 110.0547 108.826 108.4518 108.7568 108.566 112.1629 108.537 109.9609 108.6195 109.0253 108.4555 109.4925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 5 5 10 10 2 2 10 10 1 1 11 11 2 2 12 12 3 3 9 9 3 3 6 6 1 1 13 13 4 5 14 14 15 15 9 9 15 15 9 14 6 6 7 7 7 8 8 8 7 7 30 30 31 31 22 22 31 31 22 22 22 30 30 30 21 21 23 23 22 22 25 25 24 24 27 27 26 26 29 29 21 21 21 33 33 33 40 40 40 21 21 21 32 32 32 40 40 40 21 32 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 14 14 14 14 14 14 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 6 6 6 6 8 8 9 9 9 9 14 14 14 14 15 15 14 14 17 17 17 17 17 17 30 30 22 22 22 22 30 30 30 30 31 31 31 31 31 31 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 40 40 3 11 3 11 6 13 6 13 4 12 4 12 6 9 6 9 5 8 5 8 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0461939316 PCM SMD-Coulomb. 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4.313602 3.748087 1.775789 1.773227 0.000000 6.872649 6.637695 5.548962 4.529060 6.128207 4.888064 2.985062 4.493832 3.564392 8.115714 7.505344 5.684842 6.836840 3.581640 2.641818 3.738644 3.853796 4.368719 4.707904 3.161571 2.483852 3.780965 4.259120 4.955254 5.888508 5.176798 6.235369 4.332431 4.934185 2.940146 1.435214 2.410008 2.330355 3.372709 2.687904 2.612149 3.309542 2.508369 2.589187 0.000000 7.132527 7.010863 5.925506 4.753458 6.246675 4.950511 2.815540 4.318954 3.728587 8.382261 7.945200 6.143222 6.846530 3.239688 2.221209 4.028912 3.188301 3.596842 4.083223 2.405599 2.662513 4.012394 4.650860 5.064528 6.047751 5.113703 6.134443 4.140587 4.620303 2.791690 1.978649 2.594757 3.198131 3.611646 2.457563 2.898491 4.092305 3.415023 3.477419 0.964894 0.000000 C19H16F3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.20400959999984 AuxInfo=1/0/N:1;2;3;4;5;6;7;9;14;17;21;22;24;26;28;30;31;32;33;10;13;23;8;15;40;11;12;16;18;19;20;25;27;29;34;35;36;37;38;39;41/rA:41nC0C0C0C0C0C0C0N0C0F0H0H0F0C0O0H0C0H0H0H0C0C0F0C0H0C0H0C0H0C0C0C0C0H0H0H0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6789,-1.1255,.4722;3.8162,-2.2284,.545;2.4817,-2.0582,.2583;1.98,-.7846,-.1065;4.2253,.1214,.1243;2.8595,.3356,-.1752;.2241,.7121,-.7549;2.4421,1.5866,-.5093;.6168,-.553,-.4141;5.9938,-1.2926,.7529;4.2255,-3.191,.8266;1.8014,-2.9003,.3093;5.0929,1.1516,.0688;1.1714,1.784,-.789;-1.0618,1.0738,-1.0728;-.0901,-1.3719,-.3705;.7067,3.165,-1.1395;.2334,3.1773,-2.1261;1.5501,3.8552,-1.1344;-.0448,3.512,-.4224;-2.8651,-.0948,.0804;-3.8748,-1.0503,-.1019;-4.7386,-1.2997,.9266;-4.086,-1.7763,-1.2596;-4.8967,-2.4938,-1.292;-3.2505,-1.551,-2.3489;-3.3949,-2.1008,-3.271;-2.2378,-.6077,-2.2432;-1.5715,-.3972,-3.071;-2.0595,.0979,-1.0553;-2.7388,.6566,1.4288;-3.9902,1.5173,1.6637;-2.4989,-.3296,2.5785;-4.8995,.9171,1.7039;-4.0959,2.2528,.8604;-3.8788,2.0504,2.6112;-3.337,-1.0096,2.7178;-2.3545,.2396,3.5001;-1.595,-.913,2.387;-1.5873,1.5117,1.479;-1.6414,2.1664,.7722; 0.4310222 0.1164775 0.1113293 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= 665 665 665 665 665 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 646 RedAO= T EigKep= 1.06D-06 NBF= 646 NBsUse= 641 1.00D-06 EigRej= 8.50D-07 NBFU= 641 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= 664 664 664 664 664 MxSgAt= 41 MxSgA2= 41. 1 -2.93060628e+00 -1.10914836e+00 -9.39850653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6 6 6 6 6 6 6 7 6 9 1 1 9 6 8 1 6 1 1 1 6 6 9 6 1 6 1 6 1 6 6 6 6 1 1 1 1 1 1 8 1 -0.007702369 -0.002502580 -0.001085480 0.002043697 -0.004241991 0.002477725 -0.003203303 -0.003191564 0.000545630 -0.004219765 -0.003927462 0.000666958 -0.005259031 -0.003827504 0.000121112 0.003091962 0.000146761 0.000926584 0.006877343 0.000922049 0.001176751 0.009599494 0.007139119 -0.000265082 -0.000679037 -0.005540186 0.002098032 0.013905952 -0.000068247 0.004211908 0.001778721 0.000034800 0.000498434 -0.000999167 -0.000813695 0.000044173 0.009890356 0.008860326 -0.001224064 -0.007512722 0.002425676 -0.003429434 -0.002531716 0.012007111 -0.005958668 -0.001056522 0.000939850 -0.000481080 -0.000348292 0.004018497 -0.001589551 -0.001600162 -0.001760867 -0.001470000 0.001830424 0.000597986 0.000234748 -0.002287140 -0.000377414 0.001190737 0.000227357 0.001974494 0.000469071 0.004731253 -0.000617523 -0.007008816 -0.009071339 -0.000276971 0.012497654 -0.003475882 -0.003716300 -0.000230109 -0.000985639 0.000088958 0.001464418 -0.000379314 -0.003428216 -0.003708816 -0.000337438 -0.000996294 -0.001064117 0.001400301 -0.000336628 -0.004503780 0.001283598 0.001180038 0.000350306 -0.005174388 -0.006452763 -0.000419484 -0.007978845 -0.007383003 0.002482051 -0.004782449 0.003536699 0.001169119 0.001337746 -0.002669841 0.005534336 -0.000441681 -0.003192605 -0.000266743 0.000870931 0.000307747 -0.001746802 0.001821887 0.000493544 0.000843495 -0.002357320 -0.001414611 -0.001397819 0.000336166 0.002021916 -0.000394314 0.001237960 0.000392618 -0.001585009 0.009062496 0.009395271 0.000890744 0.001055877 0.000252808 -0.002064820 0.013905952 0.004036203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1238.77472149451 -1238.77511584394 -0.000394349432 -1238.77511596498 -0.000000121040 -1238.77511985727 -0.000003892293 -1238.77512003161 -0.000000174343 -1238.77512007158 -0.000000039969 -1238.77512007355 -0.000000001963 -1238.77512007387 -0.000000000324 -1238.77512007394 -0.000000000072 -1238.77512007386 0.000000000085 -1238.77512007 10 1.233967679012e+03 -7.305662774572e+03 2.630196382080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323707684 LenY= 11323256772 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) PT51201.600S 2023-01-26T21:52:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C C N C F H H F C O H C H H H C C F C H C H C H C C C C H H H H H H O H -0.071373 0.068424 -0.185888 0.640464 -0.383701 -0.735544 0.559238 -0.009097 0.433124 -0.210242 0.175576 0.161741 -0.201939 -0.527627 -0.101378 0.191602 -0.628184 0.187438 0.175105 0.174093 0.857769 -0.522345 -0.150229 -0.130171 0.168141 -0.247364 0.169436 -0.131502 0.161864 -0.194240 0.273814 -0.544534 -0.457666 0.168491 0.161376 0.166095 0.167860 0.163419 0.167931 -0.228798 0.268824 -0.00000 -24.70717 -24.70658 -24.69888 -19.17929 -19.12458 -14.32371 -10.27416 -10.27341 -10.27182 -10.25452 -10.25366 -10.25035 -10.23275 -10.22841 -10.20690 -10.20492 -10.19475 -10.19449 -10.19178 -10.19092 -10.18783 -10.18542 -10.16607 -10.15761 -10.15609 -1.25192 -1.23816 -1.23688 -1.10104 -1.03093 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1.67999 1.68054 1.69752 1.70592 1.71078 1.71772 1.72782 1.73791 1.74883 1.74905 1.76515 1.77522 1.77794 1.78853 1.79575 1.80168 1.80339 1.82234 1.83059 1.84278 1.84751 1.86134 1.86572 1.87973 1.88581 1.91061 1.91628 1.92124 1.92402 1.92730 1.93598 1.94607 1.95095 1.95881 1.96656 1.97820 1.98399 1.98954 1.99709 2.01195 2.01957 2.02750 2.03735 2.04654 2.05161 2.06091 2.07014 2.07678 2.08333 2.09979 2.11485 2.12318 2.14248 2.15220 2.15761 2.16444 2.19561 2.20352 2.21062 2.22631 2.23044 2.24096 2.25157 2.27435 2.29318 2.30507 2.31784 2.32114 2.32733 2.33417 2.34671 2.37958 2.39485 2.42200 2.43604 2.44138 2.45794 2.46766 2.48980 2.49239 2.52337 2.52381 2.53205 2.54299 2.54897 2.56984 2.57487 2.58106 2.59379 2.61153 2.61481 2.62277 2.63549 2.64112 2.66080 2.67189 2.67674 2.68388 2.70037 2.70640 2.71195 2.71957 2.72502 2.73524 2.74402 2.75300 2.75866 2.76327 2.77828 2.78269 2.78908 2.79678 2.80536 2.81408 2.82773 2.83330 2.83917 2.86413 2.86881 2.88280 2.89298 2.92362 2.92843 2.96229 2.96861 2.97760 2.98617 2.99078 3.04019 3.05294 3.07288 3.07669 3.09595 3.10259 3.11905 3.12501 3.13331 3.14689 3.16356 3.17395 3.18315 3.18512 3.19481 3.21476 3.22779 3.25545 3.27760 3.32781 3.34602 3.35775 3.37720 3.38378 3.41168 3.42024 3.45884 3.48658 3.51124 3.52446 3.57831 3.62421 3.65139 3.67213 3.69966 3.72433 3.75273 3.75932 3.76757 3.78016 3.79375 3.80074 3.81449 3.82449 3.83964 3.85627 3.87408 3.88622 3.90655 3.91836 3.92311 3.94027 3.96542 3.96858 4.00139 4.01692 4.03381 4.04682 4.07936 4.10265 4.11108 4.13838 4.14892 4.17332 4.19309 4.23191 4.29765 4.30192 4.35199 4.46979 4.53706 4.79645 4.82033 4.84650 4.87764 4.94205 5.14759 5.26814 5.28644 5.46810 5.49152 5.71145 5.91659 6.29911 6.34497 6.35651 6.40779 6.50353 6.50413 6.67427 6.76252 6.82552 23.52840 23.55070 23.76666 23.79564 23.89346 23.90540 23.92793 23.94346 23.96130 23.98311 23.99047 24.00440 24.01995 24.04481 24.04790 24.08089 24.14060 24.16879 24.18458 35.71975 49.96842 50.01230 66.77394 66.81565 66.82099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C C N C F H H F C O H C H H H C C F C H C H C H C C C C H H H H H H O H -0.085257 0.138983 -0.205026 0.650076 -0.381914 -0.782460 0.667052 -0.007625 0.363862 -0.214294 0.178829 0.166096 -0.205637 -0.521407 -0.101106 0.193951 -0.674828 0.189466 0.177547 0.178166 0.823514 -0.554691 -0.159368 -0.138404 0.171720 -0.273831 0.173459 -0.067168 0.165517 -0.076581 0.122964 -0.506752 -0.415261 0.166924 0.162287 0.164942 0.168269 0.163752 0.164455 -0.244875 0.264653 -0.00000 -2.83368771e+00 -1.40559124e+00 -1.11955278e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2025 -3.5727 -2.8456 8.5286 -173.2096 -133.1136 -140.6504 -9.9755 5.0880 1.1001 -24.2184 15.8776 8.3408 -9.9755 5.0880 1.1001 -173.3753 -9.6015 -8.1975 -6.0028 -42.0390 -19.7417 -9.4145 -11.3496 -3.9881 -22.5876 -10140.3196 -1803.3276 -1389.3338 -36.9319 8.8630 -61.1358 -35.1233 23.5775 20.7619 -1751.8099 -1698.1590 -559.5135 97.5364 61.0059 54.6858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1238.7751201 8.908E-9 3.66E-5 -17.8588337,11.3794791,6.4793546,-7.5756549,4.2638257,-0.4608327 C01 [X(C19H16F3N1O2)] -2.738405 -1.7058117 -0.9220714 -0.000103436 0.000010649 -0.000031989 0.000034837 -0.000016640 0.000000765 0.000026878 0.000049464 0.000001897 0.000000235 0.000025733 -0.000019934 -0.000069459 -0.000108593 0.000011593 0.000073113 -0.000024360 0.000022127 -0.000174079 0.000066371 -0.000023053 -0.000012513 0.000006472 -0.000044003 -0.000035844 -0.000033014 -0.000003977 0.000090792 -0.000008521 0.000017889 0.000016060 0.000008362 -0.000012157 -0.000011908 0.000002399 -0.000022982 0.000051155 0.000046861 -0.000004842 0.000031817 0.000023234 0.000093245 0.000038927 -0.000048722 0.000072165 -0.000008107 0.000012524 -0.000012858 0.000042088 0.000064423 -0.000062392 -0.000007470 0.000032325 0.000024083 -0.000027671 -0.000018184 0.000008563 0.000011402 0.000003688 -0.000006602 -0.000026025 0.000010007 -0.000023169 0.000034580 0.000016300 -0.000042834 -0.000021670 -0.000008934 0.000040075 0.000007659 -0.000016901 0.000019040 -0.000005055 0.000005348 -0.000001819 -0.000011082 0.000020716 0.000009803 -0.000008213 -0.000006833 -0.000005286 0.000018398 0.000011787 0.000017907 -0.000003612 0.000009414 0.000008414 -0.000026509 -0.000027998 -0.000063453 -0.000001766 0.000028637 -0.000014553 -0.000005084 0.000033409 -0.000033765 0.000003759 0.000028066 0.000011671 0.000012678 -0.000004123 -0.000002398 0.000008862 -0.000004824 0.000026374 0.000002461 -0.000014237 -0.000004749 0.000021404 -0.000009807 -0.000013077 0.000001523 -0.000023543 0.000003698 0.000009767 0.000003318 -0.000001622 -0.000020453 -0.000091736 0.000039999 0.000041560 -0.000052535 0.000022203 331.20400959999984 AuxInfo=1/0/N:1;2;3;4;5;6;7;9;14;17;21;22;24;26;28;30;31;32;33;10;13;23;8;15;40;11;12;16;18;19;20;25;27;29;34;35;36;37;38;39;41/rA:41nC0C0C0C0C0C0C0N0C0F0H0H0F0C0O0H0C0H0H0H0C0C0F0C0H0C0H0C0H0C0C0C0C0H0H0H0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6035,-.8181,.8793;3.7699,-1.9148,1.1401;2.4457,-1.8552,.7725;1.9257,-.7004,.1376;4.1315,.3157,.2682;2.7754,.4147,-.122;.1599,.5692,-.8693;2.3387,1.5565,-.719;.5721,-.586,-.2639;5.9084,-.8766,1.2395;4.1928,-2.7853,1.6269;1.7878,-2.6943,.9663;4.9713,1.345,.0393;1.0772,1.6465,-1.0827;-1.1197,.8118,-1.3043;-.1128,-1.4049,-.0832;.5903,2.9106,-1.7238;.1628,2.7065,-2.7104;1.4128,3.6183,-1.8256;-.2028,3.3669,-1.1222;-2.9404,-.1665,-.0101;-3.9133,-1.1757,-.0345;-4.8162,-1.2447,.9884;-4.0505,-2.1272,-1.0285;-4.8383,-2.8659,-.9466;-3.1725,-2.0951,-2.107;-3.2587,-2.8242,-2.9035;-2.1927,-1.1131,-2.155;-1.4952,-1.0491,-2.9813;-2.0892,-.1768,-1.1287;-2.8976,.8451,1.1619;-4.1822,1.6887,1.1679;-2.6831,.12,2.4961;-5.0752,1.0757,1.2931;-4.2715,2.243,.2287;-4.1297,2.4054,1.9914;-3.5073,-.5484,2.7372;-2.5974,.8681,3.2882;-1.7553,-.4562,2.4626;-1.7742,1.7347,1.083;-1.8142,2.2313,.2566; Gaussian 16 GINC-VELLON MLEIFERM Optimization CONF11 octanol EM64L-G16RevC.01 117 C1[X(C19H16F3NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.20400959999984 AuxInfo=1/0/N:1;2;3;4;5;6;7;9;14;17;21;22;24;26;28;30;31;32;33;10;13;23;8;15;40;11;12;16;18;19;20;25;27;29;34;35;36;37;38;39;41/rA:41nC0C0C0C0C0C0C0N0C0F0H0H0F0C0O0H0C0H0H0H0C0C0F0C0H0C0H0C0H0C0C0C0C0H0H0H0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6035,-.8181,.8793;3.7699,-1.9148,1.1401;2.4457,-1.8552,.7725;1.9257,-.7004,.1376;4.1315,.3157,.2682;2.7754,.4147,-.122;.1599,.5692,-.8693;2.3387,1.5565,-.719;.5721,-.586,-.2639;5.9084,-.8766,1.2395;4.1928,-2.7853,1.6269;1.7878,-2.6943,.9663;4.9713,1.345,.0393;1.0772,1.6465,-1.0827;-1.1197,.8118,-1.3043;-.1128,-1.4049,-.0832;.5903,2.9106,-1.7238;.1628,2.7065,-2.7104;1.4128,3.6183,-1.8256;-.2028,3.3669,-1.1222;-2.9404,-.1665,-.0101;-3.9133,-1.1757,-.0345;-4.8162,-1.2447,.9884;-4.0505,-2.1272,-1.0285;-4.8383,-2.8659,-.9466;-3.1725,-2.0951,-2.107;-3.2587,-2.8242,-2.9035;-2.1927,-1.1131,-2.155;-1.4952,-1.0491,-2.9813;-2.0892,-.1768,-1.1287;-2.8976,.8451,1.1619;-4.1822,1.6887,1.1679;-2.6831,.12,2.4961;-5.0752,1.0757,1.2931;-4.2715,2.243,.2287;-4.1297,2.4054,1.9914;-3.5073,-.5484,2.7372;-2.5974,.8681,3.2882;-1.7553,-.4562,2.4626;-1.7742,1.7347,1.083;-1.8142,2.2313,.2566; Optimization CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 12 12 14 12 19 1 1 19 12 16 1 12 1 1 1 12 12 19 12 1 12 1 12 1 12 12 12 12 1 1 1 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 18.9984033 1.0078250 1.0078250 18.9984033 12.0000000 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 0 2 0 1 1 1 1 0 0 1 0 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 0 1 1 1 1 1 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 6.7500000 1.0000000 1.0000000 6.7500000 3.6000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/ipflufenoquin/ipflunequin_censo/octanol/CONF11/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 14 15 17 17 17 21 21 21 22 22 24 24 26 26 28 28 31 31 31 32 32 32 33 33 33 40 2 5 10 3 11 4 12 6 9 6 13 8 9 14 15 14 16 17 30 18 19 20 22 30 31 23 24 25 26 27 28 29 30 32 33 40 34 35 36 37 38 39 41 1.4021 1.3717 1.3549 1.3756 1.0833 1.4167 1.0838 1.4258 1.4165 1.4146 1.348 1.3605 1.3678 1.4309 1.3731 1.316 1.0827 1.4987 1.3957 1.0944 1.0898 1.0951 1.4021 1.4057 1.5488 1.3661 1.3828 1.0831 1.3911 1.0832 1.388 1.0833 1.3931 1.5369 1.5336 1.4352 1.0903 1.0942 1.0929 1.0882 1.0928 1.0927 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 5 1 1 3 2 2 4 3 3 6 1 1 6 4 4 5 9 9 14 6 4 4 7 7 7 8 7 14 14 14 18 18 19 22 22 30 21 21 23 22 22 25 24 24 27 26 26 29 15 15 21 21 21 21 32 32 33 31 31 31 34 34 35 31 31 31 37 37 38 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 14 14 14 15 17 17 17 17 17 17 21 21 21 22 22 22 24 24 24 26 26 26 28 28 28 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 40 5 10 10 3 11 11 4 12 12 6 9 9 6 13 13 5 8 8 14 15 15 14 7 16 16 8 17 17 30 18 19 20 19 20 20 30 31 31 23 24 24 25 26 26 27 28 28 29 30 30 21 28 28 32 33 40 33 40 40 34 35 36 35 36 36 37 38 39 38 39 39 41 121.6543 119.2971 119.0486 119.2596 118.6889 122.0515 120.561 120.2019 119.2371 120.021 122.9324 117.0465 120.705 119.4991 119.7959 117.7984 123.0242 119.1771 120.5812 124.7617 114.6543 119.104 118.7889 119.7378 121.4726 121.4514 119.3807 119.1659 118.8392 110.8094 110.0287 110.588 109.3779 106.8587 109.1089 113.6453 120.1674 126.1728 118.8111 125.2157 115.9722 119.1517 118.6099 122.237 120.2831 119.2516 120.4636 121.5141 120.1635 118.3222 121.0364 115.7812 123.1065 109.7774 110.698 112.6364 111.9011 108.3159 103.3825 112.1146 110.0547 108.826 108.4518 108.7568 108.566 112.1629 108.537 109.9609 108.6195 109.0253 108.4555 109.4925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 5 10 10 2 2 10 10 1 1 11 11 2 2 12 12 3 3 9 9 3 3 6 6 1 1 13 13 4 5 14 14 15 15 9 9 15 15 9 14 6 6 7 7 7 8 8 8 7 7 30 30 31 31 22 22 31 31 22 22 22 30 30 30 21 21 23 23 22 22 25 25 24 24 27 27 26 26 29 29 21 21 21 33 33 33 40 40 40 21 21 21 32 32 32 40 40 40 21 32 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 14 14 14 14 14 14 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 6 6 6 6 8 8 9 9 9 9 14 14 14 14 15 15 14 14 17 17 17 17 17 17 30 30 22 22 22 22 30 30 30 30 31 31 31 31 31 31 24 24 24 24 26 26 26 26 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 40 40 40 3 11 3 11 6 13 6 13 4 12 4 12 6 9 6 9 5 8 5 8 7 16 7 16 4 8 4 8 14 14 4 16 4 16 8 17 8 17 30 30 7 17 18 19 20 18 19 20 21 28 23 24 23 24 15 28 15 28 32 33 40 32 33 40 25 26 25 26 27 28 27 28 29 30 29 30 15 21 15 21 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 41 41 41 0.1162 -179.8856 -179.9196 0.0786 -0.006 179.9487 -179.9703 -0.0156 -0.0156 179.9706 179.9863 -0.0275 -0.1909 179.8853 179.8228 -0.1011 0.2927 -179.5274 -179.7791 0.4008 179.9291 0.2481 0.0032 -179.6779 -0.1967 179.6305 179.8487 -0.3241 -0.2561 179.9261 -0.5169 179.1584 -179.8826 -0.2073 0.6881 -178.7872 -179.8853 0.6394 -0.0512 -179.4503 -0.2863 179.1902 -58.08 -179.1674 60.2259 122.4325 1.3451 -119.2616 94.9566 -88.1162 -178.5801 1.0298 0.1172 179.7271 175.8889 -0.8077 -2.7159 -179.4125 -64.1384 59.8893 175.0797 114.3833 -121.589 -6.3986 179.8365 -0.5854 -0.5437 179.0343 -179.6698 -0.1488 -0.1055 179.4155 -179.4934 0.3385 0.0267 179.8586 -176.682 0.1749 3.1552 -179.988 60.4223 -60.3771 -179.2302 -62.9015 176.2992 57.4461 -176.2201 62.9805 -55.8726 -63.4078 176.5786 58.0879 59.3945 -60.6191 -179.1098 175.741 55.7273 -62.7634 59.5056 -62.1096 179.033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00162 0.00219 0.00345 0.00445 0.00582 0.00987 0.01434 0.01551 0.01635 0.01694 0.01742 0.01771 0.01836 0.02049 0.02134 0.02207 0.02266 0.02306 0.02375 0.02385 0.02465 0.02542 0.02769 0.02912 0.03019 0.03035 0.03121 0.03326 0.03839 0.04434 0.04498 0.04617 0.04681 0.05319 0.05419 0.05559 0.05678 0.07064 0.07730 0.10605 0.10666 0.11389 0.11423 0.11991 0.11995 0.12157 0.12287 0.12483 0.13248 0.14291 0.14504 0.14608 0.15022 0.15176 0.16750 0.16790 0.17279 0.17571 0.17718 0.18224 0.18538 0.18935 0.19064 0.19280 0.20064 0.20263 0.20394 0.21098 0.21569 0.21993 0.22687 0.24559 0.25763 0.26058 0.27148 0.27681 0.28202 0.28863 0.31365 0.31500 0.32803 0.33103 0.33232 0.33513 0.33733 0.33848 0.33910 0.34349 0.34616 0.34893 0.34983 0.35561 0.35848 0.35993 0.36009 0.36071 0.36166 0.36221 0.37467 0.38227 0.40383 0.40566 0.41878 0.42233 0.43112 0.43698 0.45537 0.46575 0.47119 0.48990 0.49159 0.51394 0.51500 0.52234 0.52545 0.56123 0.77047 Angle between quadratic step and forces= 69.43 degrees. 1 2 3 0.00900731 0.00003574 0.00000000 0.00001842 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.64953 2.59211 2.56040 2.59945 2.04707 2.67711 2.04805 2.69443 2.67684 2.67321 2.54737 2.57093 2.58483 2.70398 2.59487 2.48687 2.04604 2.83205 2.63752 2.06811 2.05944 2.06946 2.64951 2.65636 2.92673 2.58151 2.61310 2.04675 2.62883 2.04697 2.62302 2.04706 2.63265 2.90426 2.89804 2.71216 2.06033 2.06778 2.06534 2.05640 2.06515 2.06491 1.82339 2.12327 2.08213 2.07779 2.08147 2.07151 2.13020 2.10419 2.09792 2.08108 2.09476 2.14557 2.04285 2.10670 2.08565 2.09083 2.05597 2.14718 2.08003 2.10454 2.17750 2.00110 2.07876 2.07326 2.08982 2.12010 2.11973 2.08359 2.07984 2.07414 1.93399 1.92036 1.93012 1.90901 1.86504 1.90431 1.98348 2.09732 2.20213 2.07364 2.18543 2.02410 2.07959 2.07013 2.13344 2.09934 2.08133 2.10249 2.12082 2.09725 2.06511 2.11248 2.02076 2.14861 1.91598 1.93204 1.96588 1.95304 1.89047 1.80437 1.95677 1.92082 1.89937 1.89284 1.89816 1.89483 1.95761 1.89433 1.91918 1.89577 1.90285 1.89291 1.91101 0.00203 -3.13960 -3.14019 0.00137 -0.00011 3.14070 -3.14107 -0.00027 -0.00027 3.14108 3.14135 -0.00048 -0.00333 3.13959 3.13850 -0.00176 0.00511 -3.13334 -3.13774 0.00700 3.14036 0.00433 0.00006 -3.13597 -0.00343 3.13514 3.13895 -0.00566 -0.00447 3.14030 -0.00902 3.12690 -3.13954 -0.00362 0.01201 -3.12043 -3.13959 0.01116 -0.00089 -3.13200 -0.00500 3.12746 -1.01369 -3.12706 1.05114 2.13685 0.02348 -2.08151 1.65731 -1.53792 -3.11681 0.01797 0.00205 3.13683 3.06984 -0.01410 -0.04740 -3.13134 -1.11943 1.04526 3.05572 1.99636 -2.12213 -0.11168 3.13874 -0.01022 -0.00949 3.12474 -3.13583 -0.00260 -0.00184 3.13139 -3.13275 0.00591 0.00047 3.13912 -3.08368 0.00305 0.05507 -3.14138 1.05457 -1.05378 -3.12816 -1.09784 3.07700 1.00262 -3.07562 1.09922 -0.97516 -1.10667 3.08188 1.01382 1.03663 -1.05800 -3.12606 3.06726 0.97263 -1.09543 1.03857 -1.08402 3.12472 -0.00004 -0.00003 0.00009 0.00003 -0.00000 -0.00000 0.00000 -0.00002 0.00006 -0.00000 0.00007 0.00003 0.00001 0.00012 -0.00010 0.00002 -0.00001 0.00007 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00000 -0.00001 -0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00000 -0.00004 -0.00004 -0.00000 0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00004 -0.00005 0.00009 0.00003 0.00001 0.00001 -0.00002 -0.00000 0.00008 -0.00007 0.00014 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00004 -0.00008 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00009 -0.00000 -0.00003 0.00002 -0.00001 0.00004 0.00005 -0.00006 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00005 -0.00000 0.00003 0.00001 0.00004 -0.00006 -0.00003 -0.00007 -0.00004 -0.00008 -0.00004 -0.00011 -0.00006 -0.00002 -0.00010 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00005 0.00001 0.00004 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00004 0.00003 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-0.00236 3.13028 -3.13167 0.00661 0.00095 3.13924 -3.08211 0.00388 0.05628 -3.14091 1.05302 -1.05492 -3.12966 -1.09980 3.07545 1.00071 -3.07724 1.09801 -0.97673 -1.10677 3.08155 1.01386 1.03635 -1.05851 -3.12620 3.06750 0.97264 -1.09505 1.03540 -1.08690 3.12163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000034 0.042994 0.009009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.053685e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 671 A 646 A 646 1028 671 90 90 2202.7689121018 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0457799748 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.402072 0.000000 2.396524 1.375571 0.000000 2.781172 2.425038 1.416663 0.000000 1.371684 2.421959 2.794446 2.432156 0.000000 2.421615 2.829895 2.461936 1.425829 1.414604 0.000000 4.972683 4.820766 3.714559 2.396603 4.139042 2.724522 0.000000 3.649997 4.189802 3.725007 2.449132 2.393421 1.360476 2.396731 0.000000 4.196842 3.736706 2.489054 1.416522 3.710253 2.424111 1.367833 2.814004 0.000000 1.354903 2.379230 3.628468 4.136075 2.349909 3.651914 6.291406 4.743228 5.551646 0.000000 2.144174 1.083262 2.155735 3.421111 3.386055 3.912407 5.809213 5.271759 4.639075 2.595432 0.000000 3.384745 2.136983 1.083784 2.163639 3.878221 3.438867 4.082911 4.605807 2.726966 4.511983 2.495702 0.000000 2.349387 3.644355 4.142148 3.670061 1.348009 2.390262 4.957451 2.747761 4.813933 2.693356 4.492823 5.225926 0.000000 4.728504 4.987442 4.192449 2.778020 3.595165 2.307470 1.430883 1.315997 2.431026 5.924459 6.057167 4.852474 4.063725 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5.746399 3.300286 5.598261 3.546557 8.964750 7.773014 5.449690 8.054950 4.536379 2.438661 3.087807 4.987165 5.017557 6.047439 4.606047 0.000000 8.573225 7.807566 6.445944 5.860841 8.187547 6.875799 4.509276 6.857253 4.529825 9.908505 8.429679 5.984180 9.235598 5.828320 3.656104 3.807763 6.311524 6.232764 7.386408 5.965413 1.402062 0.000000 9.430033 8.613552 7.290703 6.817088 9.111282 7.849793 5.612799 7.871136 5.570960 10.733822 9.162003 6.761233 10.168701 6.883365 4.811411 4.826587 7.338500 7.354155 8.388575 6.855963 2.382861 1.366079 0.000000 8.957962 8.118235 6.746664 6.253759 8.636785 7.340003 5.002386 7.381555 4.932303 10.290087 8.685293 6.195619 9.725660 6.366869 4.159728 4.113455 6.884809 6.629166 7.968337 6.708071 2.472628 1.382793 2.330838 0.000000 9.832414 8.908447 7.552074 7.184452 9.594610 8.331352 6.065400 8.433248 5.910697 11.145749 9.390933 6.898832 10.720652 7.441375 5.242302 5.021024 7.965111 7.692497 9.049586 7.769581 3.430194 2.131744 2.524491 1.083093 0.000000 8.427040 7.666324 6.317665 5.742337 8.049959 6.754016 4.442497 6.755312 4.438006 9.754248 8.286405 5.865867 9.097349 5.754023 3.648072 3.732811 6.274003 5.877427 7.331285 6.294611 2.858458 2.385279 3.606459 1.391118 2.171573 0.000000 8.952619 8.159613 6.855113 6.374702 8.633335 7.391765 5.228845 7.436016 5.162544 10.246627 8.720690 6.360796 9.683779 6.488684 4.511476 4.457075 7.006804 6.506418 8.030676 7.130296 3.941666 3.372989 4.479622 2.151349 2.515172 1.083211 0.000000 7.448632 6.859466 5.534909 4.731487 6.921607 5.581134 3.165141 5.451831 3.390826 8.786643 7.607361 5.299686 7.885389 4.411054 2.362256 2.950151 4.911370 4.521784 5.957745 5.009643 2.460902 2.731522 4.096471 2.397695 3.395882 1.388040 2.150480 0.000000 7.221608 6.742120 5.501939 4.642350 6.639389 5.343798 3.133530 5.158095 3.445595 8.523919 7.523426 5.391512 7.527987 4.181876 2.533047 3.230602 4.648650 4.114252 5.619340 4.962594 3.419979 3.814124 5.179402 3.392008 4.314824 2.161479 2.503467 1.083256 0.000000 7.016813 6.518960 5.195827 4.242253 6.394614 5.002760 2.383787 4.772679 2.827995 8.370116 7.338930 5.075218 7.316439 3.654107 1.395717 2.550978 4.131119 3.985826 5.210815 4.014448 1.405686 2.350032 3.613712 2.767837 3.849989 2.410553 3.395107 1.393138 2.132187 0.000000 7.688499 7.216162 5.999479 5.167359 7.105477 5.832396 3.681118 5.609182 4.014938 8.973028 7.979261 5.875222 7.964280 4.634613 3.040442 3.790501 4.975923 5.275016 5.932601 4.340305 1.548757 2.558683 2.842253 3.868016 4.688711 4.405273 5.488321 3.915804 4.766694 2.635244 0.000000 9.140941 8.730535 7.526259 6.638953 8.474283 7.189986 4.925252 6.789745 5.461494 10.411816 9.506158 7.408923 9.229249 5.720898 4.032373 5.262693 5.712527 5.912417 6.632445 4.888411 2.524164 3.118180 3.006487 4.404859 5.064226 5.105126 6.147807 4.780220 5.650872 3.624244 1.536871 0.000000 7.522617 6.900799 5.759956 5.241817 7.172285 6.061123 4.428454 6.133467 4.325835 8.739914 7.514922 5.499977 8.131843 5.410951 4.167281 3.947788 6.025881 6.472808 6.905941 5.457650 2.535637 3.097851 2.947205 4.398042 5.041196 5.131830 6.177059 4.836787 5.725474 3.685127 1.533577 2.544034 0.000000 9.870939 9.338220 8.088564 7.314490 9.294725 8.004469 5.686768 7.697113 6.089121 11.155845 10.045566 7.837109 10.127997 6.619820 4.739427 5.716050 6.675848 6.791461 7.634475 5.901074 2.792608 2.860362 2.354680 4.086439 4.539772 5.023537 6.010052 4.998976 5.966797 4.043520 2.193693 1.090280 2.842996 0.000000 9.410629 9.098476 7.887434 6.861277 8.621344 7.288698 4.862632 6.713020 5.630853 10.695028 9.943942 7.850864 9.288270 5.539348 3.785846 5.540720 5.281669 5.340088 6.198680 4.431971 2.763047 3.447513 3.610793 4.552849 5.272950 5.048092 6.042619 4.611679 5.371297 3.529939 2.170862 1.094220 3.488708 1.772348 0.000000 9.375288 9.043876 7.929259 7.053318 8.693883 7.490613 5.473183 7.064445 6.011755 10.587661 9.815196 7.878676 9.368158 6.094019 4.739294 5.912476 6.027971 6.373566 6.838083 5.102799 3.469090 4.120130 3.847164 5.447061 6.076267 6.161811 7.215744 5.772734 6.603184 4.534950 2.154188 1.092930 2.751379 1.774691 1.775770 0.000000 8.325286 7.574668 6.403580 6.024788 8.074314 6.969597 5.263561 7.109992 5.064551 9.539682 8.094888 5.981534 9.096726 6.358244 4.887209 4.495675 6.975435 7.330815 7.898630 6.414342 2.831076 2.870724 2.292756 4.119272 4.551223 5.096228 6.087617 5.097191 6.082901 4.134541 2.189784 2.814742 1.088201 2.679859 3.829946 3.109420 0.000000 7.778153 7.273343 6.259205 5.731012 7.396241 6.379839 4.997733 6.395063 4.977722 8.921280 7.887534 6.108313 8.250349 5.763124 4.824721 4.765093 6.281269 6.854324 7.056661 5.606184 3.473710 4.116956 3.830966 5.451332 6.074413 6.182228 7.239307 5.806688 6.648143 4.567147 2.147501 2.771391 1.092831 3.187930 3.748782 2.528413 1.771399 0.000000 6.562983 5.865541 4.739409 4.360589 6.329776 5.288296 3.977629 5.561879 3.587154 7.772028 6.442238 4.449890 7.373182 5.001381 4.025111 3.174772 5.862068 6.359398 6.710221 5.465937 2.757317 3.377979 3.487770 4.499797 5.189919 5.057322 6.055036 4.684612 5.482354 3.617606 2.165637 3.488071 1.092703 3.838781 4.313602 3.748087 1.775789 1.773227 0.000000 6.872649 6.637695 5.548962 4.529060 6.128207 4.888064 2.985062 4.493832 3.564392 8.115714 7.505344 5.684842 6.836840 3.581640 2.641818 3.738644 3.853796 4.368719 4.707904 3.161571 2.483852 3.780965 4.259120 4.955254 5.888508 5.176798 6.235369 4.332431 4.934185 2.940146 1.435214 2.410008 2.330355 3.372709 2.687904 2.612149 3.309542 2.508369 2.589187 0.000000 7.132527 7.010863 5.925506 4.753458 6.246675 4.950511 2.815540 4.318954 3.728587 8.382261 7.945200 6.143222 6.846530 3.239688 2.221209 4.028912 3.188301 3.596842 4.083223 2.405599 2.662513 4.012394 4.650860 5.064528 6.047751 5.113703 6.134443 4.140587 4.620303 2.791690 1.978649 2.594757 3.198131 3.611646 2.457563 2.898491 4.092305 3.415023 3.477419 0.964894 0.000000 C19H16F3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.20400959999984 AuxInfo=1/0/N:1;2;3;4;5;6;7;9;14;17;21;22;24;26;28;30;31;32;33;10;13;23;8;15;40;11;12;16;18;19;20;25;27;29;34;35;36;37;38;39;41/rA:41nC0C0C0C0C0C0C0N0C0F0H0H0F0C0O0H0C0H0H0H0C0C0F0C0H0C0H0C0H0C0C0C0C0H0H0H0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6789,-1.1255,.4722;3.8162,-2.2284,.545;2.4817,-2.0582,.2583;1.98,-.7846,-.1065;4.2253,.1214,.1243;2.8595,.3356,-.1752;.2241,.7121,-.7549;2.4421,1.5866,-.5093;.6168,-.553,-.4141;5.9938,-1.2926,.7529;4.2255,-3.191,.8266;1.8014,-2.9003,.3093;5.0929,1.1516,.0688;1.1714,1.784,-.789;-1.0618,1.0738,-1.0728;-.0901,-1.3719,-.3705;.7067,3.165,-1.1395;.2334,3.1773,-2.1261;1.5501,3.8552,-1.1344;-.0448,3.512,-.4224;-2.8651,-.0948,.0804;-3.8748,-1.0503,-.1019;-4.7386,-1.2997,.9266;-4.086,-1.7763,-1.2596;-4.8967,-2.4938,-1.292;-3.2505,-1.551,-2.3489;-3.3949,-2.1008,-3.271;-2.2378,-.6077,-2.2432;-1.5715,-.3972,-3.071;-2.0595,.0979,-1.0553;-2.7388,.6566,1.4288;-3.9902,1.5173,1.6637;-2.4989,-.3296,2.5785;-4.8995,.9171,1.7039;-4.0959,2.2528,.8604;-3.8788,2.0504,2.6112;-3.337,-1.0096,2.7178;-2.3545,.2396,3.5001;-1.595,-.913,2.387;-1.5873,1.5117,1.479;-1.6414,2.1664,.7722; 0.4310222 0.1164775 0.1113293 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= 646 RedAO= T EigKep= 1.06D-06 NBF= 646 NBsUse= 641 1.00D-06 EigRej= 8.50D-07 NBFU= 641 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= 664 664 664 664 664 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1238.77512007391 -1238.77512007 1 1.233967677583e+03 -7.305662779029e+03 2.630196387966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323707684 LenY= 11323256772 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12681 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= 780000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.96D-14 1.00D-09 XBig12= 3.44D+02 9.54D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.96D-14 1.00D-09 XBig12= 7.29D+01 1.81D+00. 123 vectors produced by pass 2 Test12= 4.96D-14 1.00D-09 XBig12= 6.37D-01 8.19D-02. 123 vectors produced by pass 3 Test12= 4.96D-14 1.00D-09 XBig12= 3.72D-03 4.86D-03. 123 vectors produced by pass 4 Test12= 4.96D-14 1.00D-09 XBig12= 1.50D-05 2.57D-04. 114 vectors produced by pass 5 Test12= 4.96D-14 1.00D-09 XBig12= 3.27D-08 1.49D-05. 42 vectors produced by pass 6 Test12= 4.96D-14 1.00D-09 XBig12= 4.31D-11 4.75D-07. 3 vectors produced by pass 7 Test12= 4.96D-14 1.00D-09 XBig12= 5.08D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 774 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.527 -7.538 342.068 24.672 -10.583 265.354 434.363 -3.046 401.567 24.558 -19.613 300.739 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT42433.900S 2023-01-26T23:20:35.000 -24.70717 -24.70658 -24.69888 -19.17929 -19.12458 -14.32371 -10.27416 -10.27341 -10.27182 -10.25452 -10.25366 -10.25035 -10.23275 -10.22841 -10.20690 -10.20492 -10.19475 -10.19449 -10.19178 -10.19092 -10.18783 -10.18542 -10.16607 -10.15761 -10.15609 -1.25192 -1.23816 -1.23688 -1.10104 -1.03093 -0.96529 -0.88200 -0.87538 -0.82194 -0.80305 -0.79309 -0.76966 -0.75311 -0.74724 -0.72183 -0.69449 -0.67551 -0.64623 -0.64092 -0.63111 -0.62000 -0.59431 -0.58126 -0.57152 -0.55275 -0.54189 -0.52938 -0.52448 -0.51956 -0.50573 -0.50254 -0.49112 -0.48343 -0.48197 -0.46902 -0.45862 -0.45728 -0.45324 -0.44948 -0.43928 -0.43391 -0.43120 -0.41650 -0.41343 -0.40195 -0.40074 -0.39501 -0.39353 -0.38929 -0.38803 -0.38167 -0.37648 -0.37406 -0.36987 -0.36310 -0.35759 -0.34295 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2.22631 2.23044 2.24096 2.25157 2.27435 2.29318 2.30507 2.31784 2.32114 2.32733 2.33417 2.34671 2.37958 2.39485 2.42200 2.43604 2.44138 2.45794 2.46766 2.48980 2.49239 2.52337 2.52381 2.53205 2.54299 2.54897 2.56984 2.57487 2.58106 2.59379 2.61153 2.61481 2.62277 2.63549 2.64112 2.66080 2.67189 2.67674 2.68388 2.70037 2.70640 2.71195 2.71957 2.72502 2.73524 2.74402 2.75300 2.75866 2.76327 2.77828 2.78269 2.78908 2.79678 2.80536 2.81408 2.82773 2.83330 2.83917 2.86413 2.86881 2.88280 2.89298 2.92362 2.92843 2.96229 2.96861 2.97760 2.98617 2.99078 3.04019 3.05294 3.07288 3.07669 3.09595 3.10259 3.11905 3.12501 3.13331 3.14689 3.16356 3.17395 3.18315 3.18512 3.19481 3.21476 3.22779 3.25545 3.27760 3.32781 3.34602 3.35775 3.37720 3.38378 3.41168 3.42024 3.45884 3.48658 3.51124 3.52446 3.57831 3.62421 3.65139 3.67213 3.69966 3.72433 3.75273 3.75932 3.76757 3.78016 3.79375 3.80074 3.81449 3.82449 3.83964 3.85627 3.87408 3.88622 3.90655 3.91836 3.92311 3.94027 3.96542 3.96858 4.00139 4.01692 4.03381 4.04682 4.07936 4.10265 4.11108 4.13838 4.14892 4.17332 4.19309 4.23191 4.29765 4.30192 4.35199 4.46979 4.53706 4.79645 4.82033 4.84650 4.87764 4.94205 5.14759 5.26814 5.28644 5.46810 5.49152 5.71145 5.91659 6.29911 6.34497 6.35651 6.40779 6.50353 6.50413 6.67427 6.76252 6.82552 23.52840 23.55070 23.76666 23.79564 23.89346 23.90540 23.92793 23.94346 23.96130 23.98311 23.99047 24.00440 24.01995 24.04481 24.04790 24.08089 24.14060 24.16879 24.18458 35.71975 49.96842 50.01230 66.77394 66.81565 66.82099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C C N C F H H F C O H C H H H C C F C H C H C H C C C C H H H H H H O H -0.085257 0.138983 -0.205026 0.650076 -0.381914 -0.782460 0.667052 -0.007626 0.363862 -0.214294 0.178829 0.166095 -0.205637 -0.521407 -0.101106 0.193951 -0.674828 0.189466 0.177547 0.178166 0.823513 -0.554691 -0.159368 -0.138404 0.171720 -0.273831 0.173459 -0.067168 0.165517 -0.076581 0.122964 -0.506751 -0.415260 0.166924 0.162286 0.164942 0.168269 0.163752 0.164455 -0.244875 0.264653 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 13 14 15 17 21 22 23 24 26 28 30 31 32 33 40 C C C C C C C N C F F C O C C C F C C C C C C C O -0.085257 0.317811 -0.038930 0.650076 -0.381914 -0.782460 0.667052 -0.007626 0.557814 -0.214294 -0.205637 -0.521407 -0.101106 -0.129648 0.823513 -0.554691 -0.159368 0.033316 -0.100372 0.098349 -0.076581 0.122964 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1425.36 1433.69 1494.63 1514.79 1520.62 1553.21 1557.94 1620.22 1638.29 1670.96 1694.11 1698.34 1704.05 1756.75 1776.32 1789.83 1802.27 1812.74 1814.75 1889.67 1914.73 1969.52 1991.79 2005.74 2021.99 2030.05 2047.55 2088.86 2100.08 2105.87 2109.97 2122.12 2130.61 2137.51 2151.69 2154.78 2168.48 2203.36 2307.46 2314.93 2365.80 2376.48 2400.84 4358.22 4361.48 4378.02 4430.91 4455.51 4467.49 4501.31 4506.20 4532.61 4583.78 4584.86 4600.26 4600.62 4609.00 4613.04 5484.56 0.310459 0.332236 0.333180 0.259899 -1238.464661 -1238.442884 -1238.441940 -1238.515221 208.481 86.290 154.233 0.000 0.000 0.000 0.889 2.981 43.428 0.889 2.981 35.307 206.704 80.328 75.498 1 0.593 1.985 6.397 2 0.594 1.983 5.563 3 0.595 1.980 5.062 4 0.599 1.967 4.075 5 0.602 1.957 3.681 6 0.602 1.955 3.633 7 0.604 1.950 3.481 8 0.620 1.897 2.612 9 0.627 1.874 2.385 10 0.635 1.849 2.198 11 0.638 1.839 2.125 12 0.649 1.806 1.936 13 0.653 1.794 1.871 14 0.655 1.785 1.831 15 0.661 1.768 1.751 16 0.670 1.742 1.646 17 0.675 1.725 1.583 18 0.686 1.692 1.474 19 0.690 1.681 1.440 20 0.717 1.603 1.230 21 0.720 1.594 1.208 22 0.737 1.546 1.105 23 0.743 1.530 1.073 24 0.763 1.477 0.975 25 0.775 1.446 0.923 26 0.784 1.424 0.887 27 0.792 1.403 0.855 28 0.794 1.398 0.848 29 0.816 1.344 0.774 30 0.829 1.313 0.732 31 0.840 1.286 0.700 32 0.879 1.196 0.600 33 0.887 1.180 0.583 34 0.925 1.098 0.506 35 0.928 1.093 0.501 36 0.931 1.085 0.495 37 0.939 1.070 0.481 38 0.951 1.045 0.460 0.180361e+24 23.256142 53.549245 0.611207e+08 7.786188 17.928361 0.100000e+01 0.000000 0.000000 0.254191e+09 8.405161 19.353598 0.116089e+08 7.064793 16.267286 Optimization CONF11 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2025 -3.5727 -2.8456 8.5286 -173.2096 -133.1136 -140.6504 -9.9755 5.0880 1.1001 -24.2184 15.8776 8.3408 -9.9755 5.0880 1.1001 -173.3753 -9.6015 -8.1975 -6.0028 -42.0390 -19.7417 -9.4145 -11.3496 -3.9881 -22.5876 -10140.3201 -1803.3277 -1389.3338 -36.9318 8.8631 -61.1357 -35.1233 23.5775 20.7619 -1751.8101 -1698.1590 -559.5135 97.5364 61.0059 54.6858 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1238.7751201 5.017E-9 3.66E-5 0.3104591 0.3322357 -1238.4428844 -1238.4419402 -1238.5152214 -17.8588378,11.3794798,6.479358,-7.575657,4.2638279,-0.4608299 C01 [X(C19H16F3N1O2)] -2.7384049 -1.7058128 -0.9220706 1.8730001 -0.1547163 0.518198 -0.1349608 0.0669208 -0.0283568 0.5187589 -0.0299432 0.2308569 -0.2530086 0.2441387 -0.1226031 -0.023817 0.0176105 -0.0885519 -0.0097793 -0.0203449 -0.1624108 0.011914 -0.1045665 0.0939438 0.0533142 0.1050654 -0.10973 0.0280224 -0.1546268 -0.1104056 0.0979362 0.0808829 -0.0121168 -0.22363 -0.083972 -0.0165113 0.1240942 0.0572912 0.0206553 0.965738 0.5874519 -0.0357433 1.0211309 1.0301322 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Gaussian 16 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H16F3NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.20400959999984 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oldchk=/home/mleiferm/archivo/ipflufenoquin/ipflunequin_censo/octanol/CONF11/op #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 CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 12 12 14 12 19 1 1 19 12 16 1 12 1 1 1 12 12 19 12 1 12 1 12 1 12 12 12 12 1 1 1 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 18.9984033 1.0078250 1.0078250 18.9984033 12.0000000 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 0 2 0 1 1 1 1 0 0 1 0 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 0 1 1 1 1 1 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 6.7500000 1.0000000 1.0000000 6.7500000 3.6000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 671 A 646 A 646 1028 671 90 90 2202.7689121018 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0457799748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.402072 0.000000 2.396524 1.375571 0.000000 2.781172 2.425038 1.416663 0.000000 1.371684 2.421959 2.794446 2.432156 0.000000 2.421615 2.829895 2.461936 1.425829 1.414604 0.000000 4.972683 4.820766 3.714559 2.396603 4.139042 2.724522 0.000000 3.649997 4.189802 3.725007 2.449132 2.393421 1.360476 2.396731 0.000000 4.196842 3.736706 2.489054 1.416522 3.710253 2.424111 1.367833 2.814004 0.000000 1.354903 2.379230 3.628468 4.136075 2.349909 3.651914 6.291406 4.743228 5.551646 0.000000 2.144174 1.083262 2.155735 3.421111 3.386055 3.912407 5.809213 5.271759 4.639075 2.595432 0.000000 3.384745 2.136983 1.083784 2.163639 3.878221 3.438867 4.082911 4.605807 2.726966 4.511983 2.495702 0.000000 2.349387 3.644355 4.142148 3.670061 1.348009 2.390262 4.957451 2.747761 4.813933 2.693356 4.492823 5.225926 0.000000 4.728504 4.987442 4.192449 2.778020 3.595165 2.307470 1.430883 1.315997 2.431026 5.924459 6.057167 4.852474 4.063725 0.000000 6.338747 6.108790 4.913019 3.693251 5.504019 4.089914 1.373147 3.585774 2.428643 7.662581 7.053541 5.089385 6.260159 2.360545 0.000000 4.849177 4.102642 2.735103 2.168025 4.593272 3.413826 2.142348 3.896693 1.082718 6.187321 4.833978 2.525112 5.781430 3.424388 2.723731 0.000000 6.065062 6.449516 5.690949 4.276431 4.821002 3.683769 2.529335 2.429016 3.789227 7.169789 7.526455 6.331366 4.975189 1.498659 2.739588 4.670117 0.000000 6.710334 7.013843 6.176684 4.777692 5.508091 4.333373 2.820927 3.165881 4.122339 7.839138 8.075397 6.732613 5.704037 2.146864 2.685511 4.886942 1.094395 0.000000 6.097380 6.705672 6.146205 4.771654 4.762627 3.875820 3.432349 2.516493 4.563124 7.057525 7.787989 6.912638 4.616078 2.133637 3.816025 5.531388 1.089809 1.782370 0.000000 6.679844 6.985420 6.154187 4.760289 5.479920 4.311097 2.832355 3.146308 4.118537 7.805832 8.045286 6.712830 5.675237 2.144642 2.720704 4.884403 1.095113 1.758444 1.779986 0.000000 7.624096 7.029077 5.698626 4.897515 7.093833 5.746399 3.300286 5.598261 3.546557 8.964750 7.773014 5.449690 8.054950 4.536379 2.438661 3.087807 4.987165 5.017557 6.047439 4.606047 0.000000 8.573225 7.807566 6.445944 5.860841 8.187547 6.875799 4.509276 6.857253 4.529825 9.908505 8.429679 5.984180 9.235598 5.828320 3.656104 3.807763 6.311524 6.232764 7.386408 5.965413 1.402062 0.000000 9.430033 8.613552 7.290703 6.817088 9.111282 7.849793 5.612799 7.871136 5.570960 10.733822 9.162003 6.761233 10.168701 6.883365 4.811411 4.826587 7.338500 7.354155 8.388575 6.855963 2.382861 1.366079 0.000000 8.957962 8.118235 6.746664 6.253759 8.636785 7.340003 5.002386 7.381555 4.932303 10.290087 8.685293 6.195619 9.725660 6.366869 4.159728 4.113455 6.884809 6.629166 7.968337 6.708071 2.472628 1.382793 2.330838 0.000000 9.832414 8.908447 7.552074 7.184452 9.594610 8.331352 6.065400 8.433248 5.910697 11.145749 9.390933 6.898832 10.720652 7.441375 5.242302 5.021024 7.965111 7.692497 9.049586 7.769581 3.430194 2.131744 2.524491 1.083093 0.000000 8.427040 7.666324 6.317665 5.742337 8.049959 6.754016 4.442497 6.755312 4.438006 9.754248 8.286405 5.865867 9.097349 5.754023 3.648072 3.732811 6.274003 5.877427 7.331285 6.294611 2.858458 2.385279 3.606459 1.391118 2.171573 0.000000 8.952619 8.159613 6.855113 6.374702 8.633335 7.391765 5.228845 7.436016 5.162544 10.246627 8.720690 6.360796 9.683779 6.488684 4.511476 4.457075 7.006804 6.506418 8.030676 7.130296 3.941666 3.372989 4.479622 2.151349 2.515172 1.083211 0.000000 7.448632 6.859466 5.534909 4.731487 6.921607 5.581134 3.165141 5.451831 3.390826 8.786643 7.607361 5.299686 7.885389 4.411054 2.362256 2.950151 4.911370 4.521784 5.957745 5.009643 2.460902 2.731522 4.096471 2.397695 3.395882 1.388040 2.150480 0.000000 7.221608 6.742120 5.501939 4.642350 6.639389 5.343798 3.133530 5.158095 3.445595 8.523919 7.523426 5.391512 7.527987 4.181876 2.533047 3.230602 4.648650 4.114252 5.619340 4.962594 3.419979 3.814124 5.179402 3.392008 4.314824 2.161479 2.503467 1.083256 0.000000 7.016813 6.518960 5.195827 4.242253 6.394614 5.002760 2.383787 4.772679 2.827995 8.370116 7.338930 5.075218 7.316439 3.654107 1.395717 2.550978 4.131119 3.985826 5.210815 4.014448 1.405686 2.350032 3.613712 2.767837 3.849989 2.410553 3.395107 1.393138 2.132187 0.000000 7.688499 7.216162 5.999479 5.167359 7.105477 5.832396 3.681118 5.609182 4.014938 8.973028 7.979261 5.875222 7.964280 4.634613 3.040442 3.790501 4.975923 5.275016 5.932601 4.340305 1.548757 2.558683 2.842253 3.868016 4.688711 4.405273 5.488321 3.915804 4.766694 2.635244 0.000000 9.140941 8.730535 7.526259 6.638953 8.474283 7.189986 4.925252 6.789745 5.461494 10.411816 9.506158 7.408923 9.229249 5.720898 4.032373 5.262693 5.712527 5.912417 6.632445 4.888411 2.524164 3.118180 3.006487 4.404859 5.064226 5.105126 6.147807 4.780220 5.650872 3.624244 1.536871 0.000000 7.522617 6.900799 5.759956 5.241817 7.172285 6.061123 4.428454 6.133467 4.325835 8.739914 7.514922 5.499977 8.131843 5.410951 4.167281 3.947788 6.025881 6.472808 6.905941 5.457650 2.535637 3.097851 2.947205 4.398042 5.041196 5.131830 6.177059 4.836787 5.725474 3.685127 1.533577 2.544034 0.000000 9.870939 9.338220 8.088564 7.314490 9.294725 8.004469 5.686768 7.697113 6.089121 11.155845 10.045566 7.837109 10.127997 6.619820 4.739427 5.716050 6.675848 6.791461 7.634475 5.901074 2.792608 2.860362 2.354680 4.086439 4.539772 5.023537 6.010052 4.998976 5.966797 4.043520 2.193693 1.090280 2.842996 0.000000 9.410629 9.098476 7.887434 6.861277 8.621344 7.288698 4.862632 6.713020 5.630853 10.695028 9.943942 7.850864 9.288270 5.539348 3.785846 5.540720 5.281669 5.340088 6.198680 4.431971 2.763047 3.447513 3.610793 4.552849 5.272950 5.048092 6.042619 4.611679 5.371297 3.529939 2.170862 1.094220 3.488708 1.772348 0.000000 9.375288 9.043876 7.929259 7.053318 8.693883 7.490613 5.473183 7.064445 6.011755 10.587661 9.815196 7.878676 9.368158 6.094019 4.739294 5.912476 6.027971 6.373566 6.838083 5.102799 3.469090 4.120130 3.847164 5.447061 6.076267 6.161811 7.215744 5.772734 6.603184 4.534950 2.154188 1.092930 2.751379 1.774691 1.775770 0.000000 8.325286 7.574668 6.403580 6.024788 8.074314 6.969597 5.263561 7.109992 5.064551 9.539682 8.094888 5.981534 9.096726 6.358244 4.887209 4.495675 6.975435 7.330815 7.898630 6.414342 2.831076 2.870724 2.292756 4.119272 4.551223 5.096228 6.087617 5.097191 6.082901 4.134541 2.189784 2.814742 1.088201 2.679859 3.829946 3.109420 0.000000 7.778153 7.273343 6.259205 5.731012 7.396241 6.379839 4.997733 6.395063 4.977722 8.921280 7.887534 6.108313 8.250349 5.763124 4.824721 4.765093 6.281269 6.854324 7.056661 5.606184 3.473710 4.116956 3.830966 5.451332 6.074413 6.182228 7.239307 5.806688 6.648143 4.567147 2.147501 2.771391 1.092831 3.187930 3.748782 2.528413 1.771399 0.000000 6.562983 5.865541 4.739409 4.360589 6.329776 5.288296 3.977629 5.561879 3.587154 7.772028 6.442238 4.449890 7.373182 5.001381 4.025111 3.174772 5.862068 6.359398 6.710221 5.465937 2.757317 3.377979 3.487770 4.499797 5.189919 5.057322 6.055036 4.684612 5.482354 3.617606 2.165637 3.488071 1.092703 3.838781 4.313602 3.748087 1.775789 1.773227 0.000000 6.872649 6.637695 5.548962 4.529060 6.128207 4.888064 2.985062 4.493832 3.564392 8.115714 7.505344 5.684842 6.836840 3.581640 2.641818 3.738644 3.853796 4.368719 4.707904 3.161571 2.483852 3.780965 4.259120 4.955254 5.888508 5.176798 6.235369 4.332431 4.934185 2.940146 1.435214 2.410008 2.330355 3.372709 2.687904 2.612149 3.309542 2.508369 2.589187 0.000000 7.132527 7.010863 5.925506 4.753458 6.246675 4.950511 2.815540 4.318954 3.728587 8.382261 7.945200 6.143222 6.846530 3.239688 2.221209 4.028912 3.188301 3.596842 4.083223 2.405599 2.662513 4.012394 4.650860 5.064528 6.047751 5.113703 6.134443 4.140587 4.620303 2.791690 1.978649 2.594757 3.198131 3.611646 2.457563 2.898491 4.092305 3.415023 3.477419 0.964894 0.000000 C19H16F3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.20400959999984 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0.4310222 0.1164775 0.1113293 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= 646 RedAO= T EigKep= 1.06D-06 NBF= 646 NBsUse= 641 1.00D-06 EigRej= 8.50D-07 NBFU= 641 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= 664 664 664 664 664 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1238.77512007403 -1238.77512007 1 1.233967678303e+03 -7.305662776661e+03 2.630196384878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323707684 LenY= 11323256772 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. PT399.100S 2023-01-26T23:21:29.000 -24.70717 -24.70658 -24.69888 -19.17929 -19.12458 -14.32371 -10.27416 -10.27341 -10.27182 -10.25452 -10.25366 -10.25035 -10.23275 -10.22841 -10.20690 -10.20492 -10.19475 -10.19449 -10.19178 -10.19092 -10.18783 -10.18542 -10.16607 -10.15761 -10.15609 -1.25192 -1.23816 -1.23688 -1.10104 -1.03093 -0.96529 -0.88200 -0.87538 -0.82194 -0.80305 -0.79309 -0.76966 -0.75311 -0.74724 -0.72183 -0.69449 -0.67551 -0.64623 -0.64092 -0.63111 -0.62000 -0.59431 -0.58126 -0.57152 -0.55275 -0.54189 -0.52938 -0.52448 -0.51956 -0.50573 -0.50254 -0.49112 -0.48343 -0.48197 -0.46902 -0.45862 -0.45728 -0.45324 -0.44948 -0.43928 -0.43391 -0.43120 -0.41650 -0.41343 -0.40195 -0.40074 -0.39501 -0.39353 -0.38929 -0.38803 -0.38167 -0.37648 -0.37406 -0.36987 -0.36310 -0.35759 -0.34295 -0.33561 -0.30124 -0.28654 -0.27918 -0.26530 -0.26090 -0.25437 -0.23372 -0.06504 -0.03160 -0.02688 -0.02219 -0.00160 -0.00013 0.00618 0.01334 0.01831 0.02297 0.03177 0.03447 0.03796 0.04231 0.04527 0.04811 0.05067 0.05854 0.06093 0.06427 0.06597 0.07180 0.07346 0.07896 0.08052 0.08406 0.08439 0.09059 0.09209 0.09329 0.09793 0.09959 0.10510 0.10603 0.11045 0.11324 0.12073 0.12361 0.12525 0.12589 0.12938 0.13185 0.13978 0.14213 0.14616 0.14786 0.15030 0.15597 0.15884 0.16237 0.16494 0.16941 0.17007 0.17296 0.17999 0.18104 0.18429 0.18655 0.18785 0.18899 0.19219 0.19342 0.19675 0.19913 0.20027 0.20266 0.20602 0.20984 0.21148 0.21690 0.21867 0.22389 0.22471 0.22994 0.23098 0.23574 0.23642 0.23750 0.23891 0.24167 0.24285 0.24492 0.24734 0.25081 0.25284 0.25424 0.25894 0.26152 0.26440 0.26891 0.27140 0.27412 0.27554 0.28336 0.28427 0.29074 0.29223 0.29356 0.29760 0.30174 0.30650 0.31184 0.31315 0.31516 0.32087 0.32304 0.32576 0.32879 0.33422 0.33833 0.34146 0.34821 0.34975 0.35804 0.36070 0.36295 0.36560 0.36956 0.37193 0.37664 0.38089 0.38466 0.39025 0.39221 0.39720 0.40199 0.40465 0.40782 0.41387 0.41758 0.42727 0.42999 0.44230 0.44428 0.45185 0.45681 0.46043 0.46766 0.47559 0.48860 0.49179 0.49960 0.50564 0.51152 0.51952 0.52514 0.53005 0.53486 0.53823 0.55251 0.55315 0.55598 0.56376 0.56796 0.57040 0.57251 0.58203 0.58495 0.58942 0.59398 0.59740 0.60647 0.61291 0.61873 0.62764 0.63509 0.63748 0.63949 0.64521 0.64902 0.65176 0.66107 0.66577 0.66767 0.67811 0.68005 0.68479 0.69090 0.69512 0.70420 0.70802 0.71073 0.72230 0.72392 0.72781 0.73206 0.73683 0.73992 0.74387 0.74709 0.75119 0.75364 0.75873 0.76137 0.77059 0.77338 0.79019 0.79184 0.79807 0.80294 0.82348 0.82586 0.82777 0.83825 0.84643 0.84871 0.85911 0.86816 0.87198 0.88569 0.89199 0.89671 0.90398 0.91413 0.91974 0.93117 0.93354 0.94173 0.94752 0.96384 0.96550 0.97288 0.98387 0.98718 0.99586 0.99920 1.01309 1.01635 1.02128 1.03326 1.03648 1.04345 1.05144 1.05856 1.06450 1.06542 1.07281 1.08272 1.09375 1.10103 1.10436 1.12617 1.13188 1.13709 1.14553 1.15654 1.16110 1.17562 1.17957 1.19569 1.22313 1.22433 1.24070 1.25004 1.26506 1.28740 1.29255 1.29846 1.32651 1.33843 1.34271 1.35103 1.35664 1.40237 1.40706 1.41359 1.41562 1.43226 1.43935 1.44602 1.44943 1.45795 1.46308 1.46620 1.47826 1.48000 1.48754 1.49452 1.49759 1.50309 1.50328 1.51233 1.52313 1.52576 1.53746 1.54426 1.54640 1.54992 1.55806 1.56223 1.56400 1.57109 1.57656 1.57989 1.58223 1.58783 1.59617 1.60682 1.61054 1.63116 1.63268 1.63658 1.64910 1.65060 1.66308 1.66536 1.67999 1.68054 1.69752 1.70592 1.71078 1.71772 1.72782 1.73791 1.74883 1.74905 1.76515 1.77522 1.77794 1.78853 1.79575 1.80168 1.80339 1.82234 1.83059 1.84278 1.84751 1.86134 1.86572 1.87973 1.88581 1.91061 1.91628 1.92124 1.92402 1.92730 1.93598 1.94607 1.95095 1.95881 1.96656 1.97820 1.98399 1.98954 1.99709 2.01195 2.01957 2.02750 2.03735 2.04654 2.05161 2.06091 2.07014 2.07678 2.08333 2.09979 2.11485 2.12318 2.14248 2.15220 2.15761 2.16444 2.19561 2.20352 2.21062 2.22631 2.23044 2.24096 2.25157 2.27435 2.29318 2.30507 2.31784 2.32114 2.32733 2.33417 2.34671 2.37958 2.39485 2.42200 2.43604 2.44138 2.45794 2.46766 2.48980 2.49239 2.52337 2.52381 2.53205 2.54299 2.54897 2.56984 2.57487 2.58106 2.59379 2.61153 2.61481 2.62277 2.63549 2.64112 2.66080 2.67189 2.67674 2.68388 2.70037 2.70640 2.71195 2.71957 2.72502 2.73524 2.74402 2.75300 2.75866 2.76327 2.77828 2.78269 2.78908 2.79678 2.80536 2.81408 2.82773 2.83330 2.83917 2.86413 2.86881 2.88280 2.89298 2.92362 2.92843 2.96229 2.96861 2.97760 2.98617 2.99078 3.04019 3.05294 3.07288 3.07669 3.09595 3.10259 3.11905 3.12501 3.13331 3.14689 3.16356 3.17395 3.18315 3.18512 3.19481 3.21476 3.22779 3.25545 3.27760 3.32781 3.34602 3.35775 3.37720 3.38378 3.41168 3.42024 3.45884 3.48658 3.51124 3.52446 3.57831 3.62421 3.65139 3.67213 3.69966 3.72433 3.75273 3.75932 3.76757 3.78016 3.79375 3.80074 3.81449 3.82449 3.83964 3.85627 3.87408 3.88622 3.90655 3.91836 3.92311 3.94027 3.96542 3.96858 4.00139 4.01692 4.03381 4.04682 4.07936 4.10265 4.11108 4.13838 4.14892 4.17332 4.19309 4.23191 4.29765 4.30192 4.35199 4.46979 4.53706 4.79645 4.82033 4.84650 4.87764 4.94205 5.14759 5.26814 5.28644 5.46810 5.49152 5.71145 5.91659 6.29911 6.34497 6.35651 6.40779 6.50353 6.50413 6.67427 6.76252 6.82552 23.52840 23.55070 23.76666 23.79564 23.89346 23.90540 23.92793 23.94346 23.96130 23.98311 23.99047 24.00440 24.01995 24.04481 24.04790 24.08089 24.14060 24.16879 24.18458 35.71975 49.96842 50.01230 66.77394 66.81565 66.82099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C C N C F H H F C O H C H H H C C F C H C H C H C C C C H H H H H H O H -0.085257 0.138983 -0.205026 0.650076 -0.381914 -0.782460 0.667052 -0.007625 0.363862 -0.214294 0.178829 0.166096 -0.205637 -0.521407 -0.101105 0.193951 -0.674828 0.189466 0.177547 0.178166 0.823514 -0.554691 -0.159368 -0.138404 0.171720 -0.273831 0.173459 -0.067168 0.165517 -0.076581 0.122964 -0.506752 -0.415261 0.166924 0.162286 0.164942 0.168269 0.163752 0.164455 -0.244875 0.264653 -0.00000 -7.2025 -3.5727 -2.8456 8.5286 -173.2096 -133.1136 -140.6504 -9.9755 5.0880 1.1001 -24.2184 15.8776 8.3408 -9.9755 5.0880 1.1001 -173.3753 -9.6015 -8.1975 -6.0028 -42.0389 -19.7416 -9.4145 -11.3496 -3.9881 -22.5876 -10140.3195 -1803.3276 -1389.3338 -36.9319 8.8630 -61.1358 -35.1233 23.5775 20.7619 -1751.8099 -1698.1590 -559.5135 97.5364 61.0059 54.6858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON MLEIFERM 2023-01-26T00:00:00.000 0 Wavefunction CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1238.7751201 RMSD=6.835e-09 Dipole=-2.7384048,-1.7058103,-0.9220715 Quadrupole=-17.8588296,11.379477,6.4793525,-7.5756513,4.2638242,-0.4608348 PG=C01 [X(C19H16F3N1O2)] 0 4.6035328175 -0.8180589824 0.8792626266 0 3.7698973906 -1.9147995816 1.1400645573 0 2.4456833566 -1.8551779279 0.7725068115 0 1.9256503379 -0.7004385208 0.1376225582 0 4.1315280583 0.315653439 0.2681770751 0 2.7754106098 0.4146798281 -0.1220072311 0 0.1599450038 0.5692309447 -0.8693176166 0 2.3387028264 1.5565171987 -0.7189908114 0 0.572063039 -0.5860344724 -0.2639347742 0 5.9083571392 -0.8766102749 1.2394953204 0 4.1927511587 -2.7852527041 1.626852338 0 1.7877621429 -2.6943195407 0.9663315187 0 4.9712857754 1.3449903147 0.0392648647 0 1.0771764833 1.6465290336 -1.0827188848 0 -1.1197001316 0.8117799345 -1.3043002429 0 -0.1128002949 -1.4049189908 -0.0831909923 0 0.5903307643 2.9106183412 -1.7238413539 0 0.162787516 2.7065437302 -2.7103813738 0 1.4128290326 3.6183139958 -1.8255574875 0 -0.2028293779 3.3668544352 -1.1221623252 0 -2.9404292686 -0.166484637 -0.0100785608 0 -3.9133484668 -1.1757457194 -0.0345091747 0 -4.8162108162 -1.2447243968 0.9883556825 0 -4.0504643155 -2.1272467109 -1.0284720327 0 -4.838320564 -2.8659462269 -0.946639353 0 -3.172462411 -2.0951455364 -2.1070315749 0 -3.2587476193 -2.8242141207 -2.9034987325 0 -2.1926604995 -1.1131367255 -2.1550098311 0 -1.495152787 -1.0491031677 -2.9813435032 0 -2.0891963774 -0.1767832478 -1.1286718606 0 -2.8976083165 0.845070151 1.161916328 0 -4.1822392541 1.6886685234 1.1679362723 0 -2.6831294545 0.1200265245 2.496146532 0 -5.0751905027 1.0757425685 1.2931186288 0 -4.2715305825 2.2429888491 0.2287482547 0 -4.1296599706 2.4053802264 1.9913774998 0 -3.507297624 -0.5484040906 2.7372452865 0 -2.5974117777 0.8680718711 3.2882078257 0 -1.7552954364 -0.4561685331 2.4626404552 0 -1.7741696757 1.7347287726 1.0829653499 0 -1.814153941 2.231295606 0.2566222455 Gaussian 16 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H16F3NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.20400959999984 AuxInfo=1/0/N:1;2;3;4;5;6;7;9;14;17;21;22;24;26;28;30;31;32;33;10;13;23;8;15;40;11;12;16;18;19;20;25;27;29;34;35;36;37;38;39;41/rA:41nC0C0C0C0C0C0C0N0C0F0H0H0F0C0O0H0C0H0H0H0C0C0F0C0H0C0H0C0H0C0C0C0C0H0H0H0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6035,-.8181,.8793;3.7699,-1.9148,1.1401;2.4457,-1.8552,.7725;1.9257,-.7004,.1376;4.1315,.3157,.2682;2.7754,.4147,-.122;.1599,.5692,-.8693;2.3387,1.5565,-.719;.5721,-.586,-.2639;5.9084,-.8766,1.2395;4.1928,-2.7853,1.6269;1.7878,-2.6943,.9663;4.9713,1.345,.0393;1.0772,1.6465,-1.0827;-1.1197,.8118,-1.3043;-.1128,-1.4049,-.0832;.5903,2.9106,-1.7238;.1628,2.7065,-2.7104;1.4128,3.6183,-1.8256;-.2028,3.3669,-1.1222;-2.9404,-.1665,-.0101;-3.9133,-1.1757,-.0345;-4.8162,-1.2447,.9884;-4.0505,-2.1272,-1.0285;-4.8383,-2.8659,-.9466;-3.1725,-2.0951,-2.107;-3.2587,-2.8242,-2.9035;-2.1927,-1.1131,-2.155;-1.4952,-1.0491,-2.9813;-2.0892,-.1768,-1.1287;-2.8976,.8451,1.1619;-4.1822,1.6887,1.1679;-2.6831,.12,2.4961;-5.0752,1.0757,1.2931;-4.2715,2.243,.2287;-4.1297,2.4054,1.9914;-3.5073,-.5484,2.7372;-2.5974,.8681,3.2882;-1.7553,-.4562,2.4626;-1.7742,1.7347,1.083;-1.8142,2.2313,.2566; oldchk=/home/mleiferm/archivo/ipflufenoquin/ipflunequin_censo/octanol/CONF11/op #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 CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 12 12 14 12 19 1 1 19 12 16 1 12 1 1 1 12 12 19 12 1 12 1 12 1 12 12 12 12 1 1 1 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 18.9984033 1.0078250 1.0078250 18.9984033 12.0000000 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 0 2 0 1 1 1 1 0 0 1 0 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 0 1 1 1 1 1 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 6.7500000 1.0000000 1.0000000 6.7500000 3.6000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 671 A 646 A 646 1028 671 90 90 2202.7689121018 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0457799748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.402072 0.000000 2.396524 1.375571 0.000000 2.781172 2.425038 1.416663 0.000000 1.371684 2.421959 2.794446 2.432156 0.000000 2.421615 2.829895 2.461936 1.425829 1.414604 0.000000 4.972683 4.820766 3.714559 2.396603 4.139042 2.724522 0.000000 3.649997 4.189802 3.725007 2.449132 2.393421 1.360476 2.396731 0.000000 4.196842 3.736706 2.489054 1.416522 3.710253 2.424111 1.367833 2.814004 0.000000 1.354903 2.379230 3.628468 4.136075 2.349909 3.651914 6.291406 4.743228 5.551646 0.000000 2.144174 1.083262 2.155735 3.421111 3.386055 3.912407 5.809213 5.271759 4.639075 2.595432 0.000000 3.384745 2.136983 1.083784 2.163639 3.878221 3.438867 4.082911 4.605807 2.726966 4.511983 2.495702 0.000000 2.349387 3.644355 4.142148 3.670061 1.348009 2.390262 4.957451 2.747761 4.813933 2.693356 4.492823 5.225926 0.000000 4.728504 4.987442 4.192449 2.778020 3.595165 2.307470 1.430883 1.315997 2.431026 5.924459 6.057167 4.852474 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0.4310222 0.1164775 0.1113293 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= 646 RedAO= T EigKep= 1.06D-06 NBF= 646 NBsUse= 641 1.00D-06 EigRej= 8.50D-07 NBFU= 641 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= 664 664 664 664 664 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1238.77512007403 -1238.77512007 1 1.233967678303e+03 -7.305662776661e+03 2.630196384878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323707684 LenY= 11323256772 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0366 307.15 0.0851 0.000 89 92 0.11904 90 91 0.67171 -1238.62677939 2 Singlet-A 4.4834 276.54 0.0411 0.000 89 91 0.59109 90 91 -0.13472 90 92 -0.26729 90 93 0.17508 90 94 0.12702 3 Singlet-A 4.6311 267.72 0.0020 0.000 86 91 0.69811 4 Singlet-A 4.7603 260.45 0.0004 0.000 87 91 0.21499 88 91 0.66226 5 Singlet-A 4.8567 255.28 0.0002 0.000 87 91 0.66083 88 91 -0.20922 6 Singlet-A 4.9160 252.21 0.0667 0.000 90 92 0.47439 90 93 0.48070 7 Singlet-A 5.0842 243.86 0.1470 0.000 90 92 0.30276 90 93 -0.26644 90 94 0.55542 8 Singlet-A 5.2529 236.03 0.4191 0.000 85 91 0.27196 87 92 0.13930 87 94 0.18372 88 92 0.27355 88 93 0.25409 89 91 -0.20922 90 92 -0.13697 90 93 0.28369 90 94 0.22984 9 Singlet-A 5.2747 235.06 0.2449 0.000 85 91 -0.22077 87 92 0.12207 87 93 -0.16564 87 94 0.31128 88 92 0.28602 88 93 0.26631 89 91 0.17305 89 92 -0.10527 90 92 0.17912 90 93 -0.11306 90 94 -0.20883 10 Singlet-A 5.4123 229.08 0.3179 0.000 85 91 0.60321 89 91 0.14861 90 92 0.14951 90 93 -0.17219 90 94 -0.17668 PT17744.800S 2023-01-26T23:58:36.000 -24.70717 -24.70658 -24.69888 -19.17929 -19.12458 -14.32371 -10.27416 -10.27341 -10.27182 -10.25452 -10.25366 -10.25035 -10.23275 -10.22841 -10.20690 -10.20492 -10.19475 -10.19449 -10.19178 -10.19092 -10.18783 -10.18542 -10.16607 -10.15761 -10.15609 -1.25192 -1.23816 -1.23688 -1.10104 -1.03093 -0.96529 -0.88200 -0.87538 -0.82194 -0.80305 -0.79309 -0.76966 -0.75311 -0.74724 -0.72183 -0.69449 -0.67551 -0.64623 -0.64092 -0.63111 -0.62000 -0.59431 -0.58126 -0.57152 -0.55275 -0.54189 -0.52938 -0.52448 -0.51956 -0.50573 -0.50254 -0.49112 -0.48343 -0.48197 -0.46902 -0.45862 -0.45728 -0.45324 -0.44948 -0.43928 -0.43391 -0.43120 -0.41650 -0.41343 -0.40195 -0.40074 -0.39501 -0.39353 -0.38929 -0.38803 -0.38167 -0.37648 -0.37406 -0.36987 -0.36310 -0.35759 -0.34295 -0.33561 -0.30124 -0.28654 -0.27918 -0.26530 -0.26090 -0.25437 -0.23372 -0.06504 -0.03160 -0.02688 -0.02219 -0.00160 -0.00013 0.00618 0.01334 0.01831 0.02297 0.03177 0.03447 0.03796 0.04231 0.04527 0.04811 0.05067 0.05854 0.06093 0.06427 0.06597 0.07180 0.07346 0.07896 0.08052 0.08406 0.08439 0.09059 0.09209 0.09329 0.09793 0.09959 0.10510 0.10603 0.11045 0.11324 0.12073 0.12361 0.12525 0.12589 0.12938 0.13185 0.13978 0.14213 0.14616 0.14786 0.15030 0.15597 0.15884 0.16237 0.16494 0.16941 0.17007 0.17296 0.17999 0.18104 0.18429 0.18655 0.18785 0.18899 0.19219 0.19342 0.19675 0.19913 0.20027 0.20266 0.20602 0.20984 0.21148 0.21690 0.21867 0.22389 0.22471 0.22994 0.23098 0.23574 0.23642 0.23750 0.23891 0.24167 0.24285 0.24492 0.24734 0.25081 0.25284 0.25424 0.25894 0.26152 0.26440 0.26891 0.27140 0.27412 0.27554 0.28336 0.28427 0.29074 0.29223 0.29356 0.29760 0.30174 0.30650 0.31184 0.31315 0.31516 0.32087 0.32304 0.32576 0.32879 0.33422 0.33833 0.34146 0.34821 0.34975 0.35804 0.36070 0.36295 0.36560 0.36956 0.37193 0.37664 0.38089 0.38466 0.39025 0.39221 0.39720 0.40199 0.40465 0.40782 0.41387 0.41758 0.42727 0.42999 0.44230 0.44428 0.45185 0.45681 0.46043 0.46766 0.47559 0.48860 0.49179 0.49960 0.50564 0.51152 0.51952 0.52514 0.53005 0.53486 0.53823 0.55251 0.55315 0.55598 0.56376 0.56796 0.57040 0.57251 0.58203 0.58495 0.58942 0.59398 0.59740 0.60647 0.61291 0.61873 0.62764 0.63509 0.63748 0.63949 0.64521 0.64902 0.65176 0.66107 0.66577 0.66767 0.67811 0.68005 0.68479 0.69090 0.69512 0.70420 0.70802 0.71073 0.72230 0.72392 0.72781 0.73206 0.73683 0.73992 0.74387 0.74709 0.75119 0.75364 0.75873 0.76137 0.77059 0.77338 0.79019 0.79184 0.79807 0.80294 0.82348 0.82586 0.82777 0.83825 0.84643 0.84871 0.85911 0.86816 0.87198 0.88569 0.89199 0.89671 0.90398 0.91413 0.91974 0.93117 0.93354 0.94173 0.94752 0.96384 0.96550 0.97288 0.98387 0.98718 0.99586 0.99920 1.01309 1.01635 1.02128 1.03326 1.03648 1.04345 1.05144 1.05856 1.06450 1.06542 1.07281 1.08272 1.09375 1.10103 1.10436 1.12617 1.13188 1.13709 1.14553 1.15654 1.16110 1.17562 1.17957 1.19569 1.22313 1.22433 1.24070 1.25004 1.26506 1.28740 1.29255 1.29846 1.32651 1.33843 1.34271 1.35103 1.35664 1.40237 1.40706 1.41359 1.41562 1.43226 1.43935 1.44602 1.44943 1.45795 1.46308 1.46620 1.47826 1.48000 1.48754 1.49452 1.49759 1.50309 1.50328 1.51233 1.52313 1.52576 1.53746 1.54426 1.54640 1.54992 1.55806 1.56223 1.56400 1.57109 1.57656 1.57989 1.58223 1.58783 1.59617 1.60682 1.61054 1.63116 1.63268 1.63658 1.64910 1.65060 1.66308 1.66536 1.67999 1.68054 1.69752 1.70592 1.71078 1.71772 1.72782 1.73791 1.74883 1.74905 1.76515 1.77522 1.77794 1.78853 1.79575 1.80168 1.80339 1.82234 1.83059 1.84278 1.84751 1.86134 1.86572 1.87973 1.88581 1.91061 1.91628 1.92124 1.92402 1.92730 1.93598 1.94607 1.95095 1.95881 1.96656 1.97820 1.98399 1.98954 1.99709 2.01195 2.01957 2.02750 2.03735 2.04654 2.05161 2.06091 2.07014 2.07678 2.08333 2.09979 2.11485 2.12318 2.14248 2.15220 2.15761 2.16444 2.19561 2.20352 2.21062 2.22631 2.23044 2.24096 2.25157 2.27435 2.29318 2.30507 2.31784 2.32114 2.32733 2.33417 2.34671 2.37958 2.39485 2.42200 2.43604 2.44138 2.45794 2.46766 2.48980 2.49239 2.52337 2.52381 2.53205 2.54299 2.54897 2.56984 2.57487 2.58106 2.59379 2.61153 2.61481 2.62277 2.63549 2.64112 2.66080 2.67189 2.67674 2.68388 2.70037 2.70640 2.71195 2.71957 2.72502 2.73524 2.74402 2.75300 2.75866 2.76327 2.77828 2.78269 2.78908 2.79678 2.80536 2.81408 2.82773 2.83330 2.83917 2.86413 2.86881 2.88280 2.89298 2.92362 2.92843 2.96229 2.96861 2.97760 2.98617 2.99078 3.04019 3.05294 3.07288 3.07669 3.09595 3.10259 3.11905 3.12501 3.13331 3.14689 3.16356 3.17395 3.18315 3.18512 3.19481 3.21476 3.22779 3.25545 3.27760 3.32781 3.34602 3.35775 3.37720 3.38378 3.41168 3.42024 3.45884 3.48658 3.51124 3.52446 3.57831 3.62421 3.65139 3.67213 3.69966 3.72433 3.75273 3.75932 3.76757 3.78016 3.79375 3.80074 3.81449 3.82449 3.83964 3.85627 3.87408 3.88622 3.90655 3.91836 3.92311 3.94027 3.96542 3.96858 4.00139 4.01692 4.03381 4.04682 4.07936 4.10265 4.11108 4.13838 4.14892 4.17332 4.19309 4.23191 4.29765 4.30192 4.35199 4.46979 4.53706 4.79645 4.82033 4.84650 4.87764 4.94205 5.14759 5.26814 5.28644 5.46810 5.49152 5.71145 5.91659 6.29911 6.34497 6.35651 6.40779 6.50353 6.50413 6.67427 6.76252 6.82552 23.52840 23.55070 23.76666 23.79564 23.89346 23.90540 23.92793 23.94346 23.96130 23.98311 23.99047 24.00440 24.01995 24.04481 24.04790 24.08089 24.14060 24.16879 24.18458 35.71975 49.96842 50.01230 66.77394 66.81565 66.82099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C C N C F H H F C O H C H H H C C F C H C H C H C C C C H H H H H H O H -0.085257 0.138983 -0.205026 0.650076 -0.381914 -0.782460 0.667052 -0.007625 0.363862 -0.214294 0.178829 0.166096 -0.205637 -0.521407 -0.101105 0.193951 -0.674828 0.189466 0.177547 0.178166 0.823514 -0.554691 -0.159368 -0.138404 0.171720 -0.273831 0.173459 -0.067168 0.165517 -0.076581 0.122964 -0.506752 -0.415261 0.166924 0.162286 0.164942 0.168269 0.163752 0.164455 -0.244875 0.264653 -0.00000 -7.2025 -3.5727 -2.8456 8.5286 -173.2096 -133.1136 -140.6504 -9.9755 5.0880 1.1001 -24.2184 15.8776 8.3408 -9.9755 5.0880 1.1001 -173.3753 -9.6015 -8.1975 -6.0028 -42.0389 -19.7416 -9.4145 -11.3496 -3.9881 -22.5876 -10140.3195 -1803.3276 -1389.3338 -36.9319 8.8630 -61.1358 -35.1233 23.5775 20.7619 -1751.8099 -1698.1590 -559.5135 97.5364 61.0059 54.6858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON MLEIFERM 2023-01-26T00:00:00.000 0 Electronic spectrum CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1238.7751201 RMSD=5.492e-09 PG=C01 [X(C19H16F3N1O2)] 0 4.6035328175 -0.8180589824 0.8792626266 0 3.7698973906 -1.9147995816 1.1400645573 0 2.4456833566 -1.8551779279 0.7725068115 0 1.9256503379 -0.7004385208 0.1376225582 0 4.1315280583 0.315653439 0.2681770751 0 2.7754106098 0.4146798281 -0.1220072311 0 0.1599450038 0.5692309447 -0.8693176166 0 2.3387028264 1.5565171987 -0.7189908114 0 0.572063039 -0.5860344724 -0.2639347742 0 5.9083571392 -0.8766102749 1.2394953204 0 4.1927511587 -2.7852527041 1.626852338 0 1.7877621429 -2.6943195407 0.9663315187 0 4.9712857754 1.3449903147 0.0392648647 0 1.0771764833 1.6465290336 -1.0827188848 0 -1.1197001316 0.8117799345 -1.3043002429 0 -0.1128002949 -1.4049189908 -0.0831909923 0 0.5903307643 2.9106183412 -1.7238413539 0 0.162787516 2.7065437302 -2.7103813738 0 1.4128290326 3.6183139958 -1.8255574875 0 -0.2028293779 3.3668544352 -1.1221623252 0 -2.9404292686 -0.166484637 -0.0100785608 0 -3.9133484668 -1.1757457194 -0.0345091747 0 -4.8162108162 -1.2447243968 0.9883556825 0 -4.0504643155 -2.1272467109 -1.0284720327 0 -4.838320564 -2.8659462269 -0.946639353 0 -3.172462411 -2.0951455364 -2.1070315749 0 -3.2587476193 -2.8242141207 -2.9034987325 0 -2.1926604995 -1.1131367255 -2.1550098311 0 -1.495152787 -1.0491031677 -2.9813435032 0 -2.0891963774 -0.1767832478 -1.1286718606 0 -2.8976083165 0.845070151 1.161916328 0 -4.1822392541 1.6886685234 1.1679362723 0 -2.6831294545 0.1200265245 2.496146532 0 -5.0751905027 1.0757425685 1.2931186288 0 -4.2715305825 2.2429888491 0.2287482547 0 -4.1296599706 2.4053802264 1.9913774998 0 -3.507297624 -0.5484040906 2.7372452865 0 -2.5974117777 0.8680718711 3.2882078257 0 -1.7552954364 -0.4561685331 2.4626404552 0 -1.7741696757 1.7347287726 1.0829653499 0 -1.814153941 2.231295606 0.2566222455 Gaussian 16 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H16F3NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.20400959999984 AuxInfo=1/0/N:1;2;3;4;5;6;7;9;14;17;21;22;24;26;28;30;31;32;33;10;13;23;8;15;40;11;12;16;18;19;20;25;27;29;34;35;36;37;38;39;41/rA:41nC0C0C0C0C0C0C0N0C0F0H0H0F0C0O0H0C0H0H0H0C0C0F0C0H0C0H0C0H0C0C0C0C0H0H0H0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6035,-.8181,.8793;3.7699,-1.9148,1.1401;2.4457,-1.8552,.7725;1.9257,-.7004,.1376;4.1315,.3157,.2682;2.7754,.4147,-.122;.1599,.5692,-.8693;2.3387,1.5565,-.719;.5721,-.586,-.2639;5.9084,-.8766,1.2395;4.1928,-2.7853,1.6269;1.7878,-2.6943,.9663;4.9713,1.345,.0393;1.0772,1.6465,-1.0827;-1.1197,.8118,-1.3043;-.1128,-1.4049,-.0832;.5903,2.9106,-1.7238;.1628,2.7065,-2.7104;1.4128,3.6183,-1.8256;-.2028,3.3669,-1.1222;-2.9404,-.1665,-.0101;-3.9133,-1.1757,-.0345;-4.8162,-1.2447,.9884;-4.0505,-2.1272,-1.0285;-4.8383,-2.8659,-.9466;-3.1725,-2.0951,-2.107;-3.2587,-2.8242,-2.9035;-2.1927,-1.1131,-2.155;-1.4952,-1.0491,-2.9813;-2.0892,-.1768,-1.1287;-2.8976,.8451,1.1619;-4.1822,1.6887,1.1679;-2.6831,.12,2.4961;-5.0752,1.0757,1.2931;-4.2715,2.243,.2287;-4.1297,2.4054,1.9914;-3.5073,-.5484,2.7372;-2.5974,.8681,3.2882;-1.7553,-.4562,2.4626;-1.7742,1.7347,1.083;-1.8142,2.2313,.2566; oldchk=/home/mleiferm/archivo/ipflufenoquin/ipflunequin_censo/octanol/CONF11/op #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 CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 12 12 12 12 12 12 14 12 19 1 1 19 12 16 1 12 1 1 1 12 12 19 12 1 12 1 12 1 12 12 12 12 1 1 1 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 18.9984033 1.0078250 1.0078250 18.9984033 12.0000000 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 0 2 0 1 1 1 1 0 0 1 0 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 0 1 1 1 1 1 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 6.7500000 1.0000000 1.0000000 6.7500000 3.6000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1269 A 1119 A 1119 1626 1269 90 90 2202.7689121018 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0457799748 PCM SMD-Coulomb. 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0.4310222 0.1164775 0.1113293 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= 1119 RedAO= T EigKep= 1.27D-06 NBF= 1119 NBsUse= 1111 1.00D-06 EigRej= 7.45D-07 NBFU= 1111 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= 1241 1241 1241 1241 1241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1238.77986791671 -1238.85682543737 -0.076957520655 -1238.85689190049 -0.000066463126 -1238.85723264020 -0.000340739704 -1238.85727979105 -0.000047150852 -1238.85728243856 -0.000002647515 -1238.85728265293 -0.000000214368 -1238.85728268911 -0.000000036185 -1238.85728269102 -0.000000001908 -1238.85728269143 -0.000000000412 -1238.85728269146 -0.000000000025 -1238.85728269132 0.000000000142 -1238.85728269 12 1.233564975736e+03 -7.305831462292e+03 2.630685610459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321378508 LenY= 11319766878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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25.34520 25.42830 25.43821 25.63503 25.78565 25.78945 36.33835 50.28739 50.34064 66.99714 67.04635 67.06420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C C N C F H H F C O H C H H H C C F C H C H C H C C C C H H H H H H O H 0.088807 -0.217511 -0.398406 1.218958 0.199447 0.221872 0.431665 -1.184244 -0.235882 -0.553350 0.167011 0.158552 -0.584986 0.581386 -0.726711 0.196545 -0.533366 0.188653 0.155972 0.196957 0.793632 0.103466 -0.541855 -0.508457 0.165400 -0.135941 0.159482 -0.337756 0.158987 0.602629 0.539369 -0.447953 -0.498498 0.174975 0.162408 0.155990 0.182334 0.154191 0.177896 -0.688303 0.256635 -0.00000 -6.9837 -3.3471 -2.7235 8.2093 -171.1372 -132.9284 -140.2946 -9.6216 4.8677 0.8810 -23.0171 15.1916 7.8255 -9.6216 4.8677 0.8810 -162.4215 -8.3287 -7.3707 -5.2030 -41.1787 -17.6003 -8.2456 -10.7228 -3.7949 -21.4339 -10023.6332 -1805.5871 -1390.6362 -34.7646 8.1378 -57.6961 -35.2902 22.5759 18.9303 -1746.0548 -1692.2294 -559.0884 91.3810 58.9500 53.6175 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON MLEIFERM 2023-01-27T00:00:00.000 0 Single Point CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1238.8572827 RMSD=2.406e-09 Dipole=-2.6571523,-1.6061015,-0.8896694 Quadrupole=-16.969727,10.8289647,6.1407623,-7.2925721,4.1029142,-0.582159 PG=C01 [X(C19H16F3N1O2)] 0 4.6035328175 -0.8180589824 0.8792626266 0 3.7698973906 -1.9147995816 1.1400645573 0 2.4456833566 -1.8551779279 0.7725068115 0 1.9256503379 -0.7004385208 0.1376225582 0 4.1315280583 0.315653439 0.2681770751 0 2.7754106098 0.4146798281 -0.1220072311 0 0.1599450038 0.5692309447 -0.8693176166 0 2.3387028264 1.5565171987 -0.7189908114 0 0.572063039 -0.5860344724 -0.2639347742 0 5.9083571392 -0.8766102749 1.2394953204 0 4.1927511587 -2.7852527041 1.626852338 0 1.7877621429 -2.6943195407 0.9663315187 0 4.9712857754 1.3449903147 0.0392648647 0 1.0771764833 1.6465290336 -1.0827188848 0 -1.1197001316 0.8117799345 -1.3043002429 0 -0.1128002949 -1.4049189908 -0.0831909923 0 0.5903307643 2.9106183412 -1.7238413539 0 0.162787516 2.7065437302 -2.7103813738 0 1.4128290326 3.6183139958 -1.8255574875 0 -0.2028293779 3.3668544352 -1.1221623252 0 -2.9404292686 -0.166484637 -0.0100785608 0 -3.9133484668 -1.1757457194 -0.0345091747 0 -4.8162108162 -1.2447243968 0.9883556825 0 -4.0504643155 -2.1272467109 -1.0284720327 0 -4.838320564 -2.8659462269 -0.946639353 0 -3.172462411 -2.0951455364 -2.1070315749 0 -3.2587476193 -2.8242141207 -2.9034987325 0 -2.1926604995 -1.1131367255 -2.1550098311 0 -1.495152787 -1.0491031677 -2.9813435032 0 -2.0891963774 -0.1767832478 -1.1286718606 0 -2.8976083165 0.845070151 1.161916328 0 -4.1822392541 1.6886685234 1.1679362723 0 -2.6831294545 0.1200265245 2.496146532 0 -5.0751905027 1.0757425685 1.2931186288 0 -4.2715305825 2.2429888491 0.2287482547 0 -4.1296599706 2.4053802264 1.9913774998 0 -3.507297624 -0.5484040906 2.7372452865 0 -2.5974117777 0.8680718711 3.2882078257 0 -1.7552954364 -0.4561685331 2.4626404552 0 -1.7741696757 1.7347287726 1.0829653499 0 -1.814153941 2.231295606 0.2566222455