Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization flutriafol CONF6 octanol EM64L-G16RevC.01 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 78 78 562 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H13F2N3O)] C1[X(C16H13F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 288.1875063999998 0 1 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499847/Gau-16633.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499847/" chk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF6/opt-b3l #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 flutriafol CONF6 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3468 1.3413 1.4079 0.9719 1.3362 1.443 1.3318 1.3102 1.3135 1.3442 1.5497 1.5247 1.5281 1.0859 1.0897 1.3909 1.3943 1.3893 1.3911 1.3876 1.0817 1.3855 1.0817 1.3792 1.3882 1.0809 1.3789 1.082 1.3806 1.082 1.3869 1.0824 1.3856 1.0817 1.0787 1.0818 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 108.7177 120.3758 109.7053 129.8435 102.887 102.8344 109.1006 105.183 110.9988 110.3286 109.1694 111.9818 111.0882 107.9638 107.9613 112.3068 109.8775 107.4763 121.8119 119.9218 118.103 122.2133 121.3484 116.4372 121.3816 120.698 117.9172 121.4323 120.9961 117.5711 118.9462 117.6111 123.4389 121.5342 119.5057 118.9563 118.6645 120.7065 120.6288 118.5833 120.731 120.6843 118.7206 119.9172 121.3616 120.1566 119.6209 120.2224 110.0479 123.1408 126.8078 119.1514 119.0346 121.8135 119.7091 119.6717 120.6184 114.5212 121.9182 123.5602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 34 -44.994 -163.348 75.3462 177.5245 0.3819 -59.0221 177.4262 61.515 117.4735 -6.0781 -121.9894 -0.6601 179.9702 -177.4491 3.1812 0.0123 179.7831 0.617 179.9578 -0.3932 179.8403 71.5013 -167.4675 -47.8966 -173.4198 -52.3886 67.1823 -49.9567 71.0745 -169.3546 -101.5289 73.737 140.9469 -43.7872 19.1324 -165.6018 -179.3292 0.2895 -59.0298 120.5889 63.447 -116.9342 176.6807 -2.6689 1.332 -178.0175 -177.1851 2.5511 -1.7455 177.9908 -1.6807 179.0378 178.6829 -0.5985 -179.1161 1.5985 0.5236 -178.7618 -0.1536 179.9925 179.2135 -0.6405 0.9629 -179.4588 -178.782 0.7962 -179.0939 0.6344 0.1965 179.9248 -0.0622 -179.9584 179.2271 -0.6691 179.595 -0.6781 -0.5509 179.176 -179.9925 0.2803 0.429 -179.2982 0.2986 179.9773 -179.4256 0.253 -0.3638 179.9607 179.5318 -0.1437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 584 A 562 A 896 584 1814.7409571377 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 1.04D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.43D-07 NBFU= 559 Berny optimization. local minimum Step number 17 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00240 0.00727 0.00970 0.01546 0.01602 0.01678 0.01777 0.02174 0.02204 0.02235 0.02255 0.02263 0.02267 0.02271 0.02282 0.02291 0.02301 0.02307 0.02318 0.02340 0.02344 0.02373 0.02636 0.02649 0.03271 0.04776 0.05295 0.05553 0.06332 0.07000 0.08271 0.09240 0.10128 0.13002 0.15489 0.15846 0.15990 0.16000 0.16001 0.16002 0.16007 0.16026 0.16043 0.16156 0.16340 0.17991 0.20621 0.21659 0.22004 0.22069 0.22685 0.23309 0.23649 0.24120 0.24246 0.24986 0.25144 0.26394 0.27025 0.28825 0.30791 0.33468 0.34582 0.34999 0.35096 0.35649 0.35729 0.35751 0.35779 0.35798 0.35824 0.36026 0.36130 0.36157 0.36504 0.37301 0.38486 0.41373 0.43396 0.43820 0.44562 0.45017 0.47253 0.47408 0.47872 0.47952 0.48316 0.48854 0.49006 0.49708 0.50887 0.52341 0.53660 0.54810 0.56313 0.58121 0.61055 0.63807 -1.27205006e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.58829 2.57859 2.70680 1.84171 2.57350 2.75349 2.53846 2.50005 2.50770 2.56727 2.94829 2.89773 2.90638 2.05255 2.05910 2.63850 2.64960 2.63559 2.64302 2.63670 2.04407 2.62912 2.04592 2.61453 2.63384 2.04411 2.61176 2.04693 2.61786 2.04699 2.63226 2.04718 2.63239 2.04824 2.03881 2.04817 2.03951 1.88878 2.10641 1.90846 2.26467 1.79729 1.80036 1.88796 1.84199 1.92589 1.89940 1.92232 1.98261 1.94739 1.87832 1.89201 1.94318 1.89752 1.90440 2.15055 2.06239 2.07008 2.14653 2.11113 2.02536 2.11254 2.10751 2.06304 2.11556 2.09408 2.07337 2.08023 2.04069 2.16220 2.12310 2.06902 2.09106 2.06598 2.11916 2.09803 2.06254 2.12267 2.09796 2.07027 2.08217 2.13075 2.09850 2.08704 2.09765 1.92334 2.14234 2.21750 2.07288 2.07072 2.13955 2.08691 2.09018 2.10610 1.99526 2.12821 2.15971 -0.78145 -2.81209 1.32248 3.06556 0.00705 -1.04896 3.09760 1.04004 1.99062 -0.14601 -2.20357 -0.01211 3.12912 -3.06075 0.08048 0.00016 3.13697 0.01137 -3.12984 -0.00716 3.13931 1.20558 -2.97866 -0.88016 -3.08458 -0.98563 1.11287 -0.90057 1.19837 -2.98631 -2.17050 0.95092 2.08984 -1.07192 -0.05843 3.06299 -3.00644 0.11456 -0.92323 2.19777 1.21242 -1.94977 3.13606 0.00958 0.01473 -3.11176 -3.13844 -0.01777 -0.01607 3.10460 -0.03998 3.11452 3.12127 -0.00742 -3.11682 0.02581 0.00554 -3.13501 -0.00271 -3.13804 3.12415 -0.01118 0.00528 3.13981 -3.11563 0.01889 -3.12622 0.01356 0.00273 -3.14067 0.00080 3.14070 3.14134 -0.00195 3.14127 -0.00869 -0.00651 3.12672 3.14064 0.00741 0.00601 -3.12722 0.00405 -3.13940 -3.13568 0.00406 -0.00576 3.13771 3.13754 -0.00218 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00007 -0.00036 -0.00034 -0.00033 -0.00002 -0.00005 0.00022 0.00019 -0.00023 0.00000 -0.00011 -0.00008 0.00022 -0.00002 0.00009 0.00009 0.00005 0.00004 0.00004 0.00000 0.00005 0.00005 0.00001 0.00011 0.00012 0.00013 0.00015 0.00016 0.00017 -0.00008 -0.00011 -0.00007 -0.00010 -0.00010 -0.00012 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00003 0.00004 0.00004 0.00002 -0.00005 0.00004 -0.00003 0.00004 0.00006 0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00000 -0.00003 -0.00000 -0.00005 -0.00006 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 2.58827 2.57856 2.70679 1.84171 2.57349 2.75346 2.53848 2.50005 2.50771 2.56728 2.94831 2.89769 2.90637 2.05255 2.05911 2.63850 2.64959 2.63560 2.64301 2.63670 2.04408 2.62913 2.04593 2.61453 2.63385 2.04411 2.61177 2.04693 2.61787 2.04699 2.63226 2.04718 2.63239 2.04824 2.03880 2.04817 2.03951 1.88876 2.10641 1.90846 2.26465 1.79728 1.80034 1.88796 1.84196 1.92593 1.89937 1.92229 1.98264 1.94740 1.87833 1.89204 1.94316 1.89752 1.90438 2.15058 2.06235 2.07009 2.14648 2.11117 2.02536 2.11253 2.10751 2.06305 2.11555 2.09407 2.07338 2.08021 2.04071 2.16220 2.12310 2.06902 2.09106 2.06599 2.11915 2.09803 2.06254 2.12264 2.09798 2.07027 2.08217 2.13075 2.09851 2.08704 2.09764 1.92335 2.14234 2.21749 2.07288 2.07073 2.13954 2.08691 2.09018 2.10609 1.99527 2.12821 2.15970 -0.78138 -2.81198 1.32254 3.06550 0.00719 -1.04906 3.09752 1.03997 1.99026 -0.14635 -2.20390 -0.01213 3.12907 -3.06053 0.08067 -0.00007 3.13697 0.01126 -3.12992 -0.00695 3.13930 1.20567 -2.97857 -0.88012 -3.08453 -0.98559 1.11287 -0.90052 1.19842 -2.98631 -2.17039 0.95104 2.08998 -1.07177 -0.05826 3.06317 -3.00652 0.11445 -0.92330 2.19767 1.21233 -1.94989 3.13604 0.00960 0.01470 -3.11175 -3.13841 -0.01774 -0.01603 3.10464 -0.03996 3.11446 3.12131 -0.00745 -3.11679 0.02587 0.00555 -3.13498 -0.00271 -3.13803 3.12412 -0.01120 0.00526 3.13981 -3.11566 0.01889 -3.12628 0.01350 0.00275 -3.14066 0.00081 3.14070 3.14133 -0.00197 3.14125 -0.00868 -0.00653 3.12673 3.14067 0.00740 0.00602 -3.12725 0.00406 -3.13940 -3.13566 0.00406 -0.00579 3.13769 3.13752 -0.00218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000914 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.029794e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3697 1.3645 1.4324 0.9746 1.3618 1.4571 1.3433 1.323 1.327 1.3585 1.5602 1.5334 1.538 1.0862 1.0896 1.3962 1.4021 1.3947 1.3986 1.3953 1.0817 1.3913 1.0827 1.3836 1.3938 1.0817 1.3821 1.0832 1.3853 1.0832 1.3929 1.0833 1.393 1.0839 1.0789 1.0838 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 108.2193 120.6885 109.3464 129.7563 102.9769 103.1528 108.1723 105.5381 110.3452 108.8274 110.1406 113.5953 111.5771 107.6199 108.4042 111.3361 108.72 109.1143 123.2172 118.1664 118.6066 122.987 120.9586 116.0446 121.0397 120.7515 118.2033 121.2124 119.9817 118.7954 119.1885 116.9227 123.885 121.6447 118.5463 119.809 118.3717 121.4191 120.2081 118.1747 121.6198 120.2043 118.6175 119.2993 122.0831 120.2353 119.5784 120.1862 110.1995 122.7468 127.0537 118.7674 118.6436 122.5873 119.5711 119.7585 120.6704 114.3198 121.9372 123.7424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 -44.7738 -161.121 75.7723 175.6438 0.4037 -60.1008 177.4796 59.59 114.0539 -8.3657 -126.2553 -0.6938 179.2853 -175.3678 4.6113 0.0091 179.735 0.6515 -179.3265 -0.4104 179.8693 69.0746 -170.6647 -50.4296 -176.7333 -56.4725 63.7626 -51.599 68.6617 -171.1031 -124.3605 54.4837 119.7392 -61.4166 -3.3475 175.4967 -172.2563 6.5636 -52.8969 125.923 69.4668 -111.7133 179.6831 0.5487 0.8437 -178.2907 -179.8193 -1.0181 -0.9207 177.8805 -2.2907 178.4487 178.8357 -0.4249 -178.5809 1.4787 0.3174 -179.623 -0.1552 -179.7963 179.0007 -0.6403 0.3026 179.8977 -178.5126 1.0826 -179.1193 0.7768 0.1567 -179.9472 0.0457 179.9487 179.9853 -0.1117 179.9817 -0.4978 -0.3728 179.1477 179.9454 0.4243 0.3443 -179.1768 0.2318 -179.8744 -179.6613 0.2325 -0.3298 179.7774 179.7677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0398413290 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053010 0.000000 4.239935 6.112135 0.000000 3.566410 7.771658 2.974035 0.000000 4.679510 8.460004 2.850535 1.336211 0.000000 4.848775 9.855362 4.815518 2.167518 2.232750 0.000000 2.858274 5.637892 1.407866 2.468417 2.977606 4.447156 0.000000 2.959514 6.362368 2.410748 1.442970 2.411969 3.578639 1.549745 0.000000 3.046119 4.114618 2.330496 3.799216 4.427110 5.853614 1.524707 2.523530 0.000000 2.356948 6.396639 2.420566 2.829142 3.329023 4.240685 1.528123 2.508410 2.530640 0.000000 3.197625 3.603481 3.283907 4.896518 5.519817 6.792997 2.548522 3.741064 1.390864 2.872013 0.000000 3.999745 3.601300 3.014882 4.350534 4.978766 6.507011 2.527803 2.940503 1.394326 3.818661 2.388662 0.000000 1.346756 6.581506 3.726932 3.370702 4.196639 4.472107 2.555178 3.077137 3.155535 1.389340 3.214861 4.390847 0.000000 3.599155 7.314335 2.759240 3.542419 3.565125 4.504020 2.546010 3.598001 3.591507 1.391104 3.742017 4.887124 2.363555 0.000000 4.202252 2.345662 4.447432 6.142461 6.800530 8.098998 3.828354 4.873765 2.422771 4.252526 1.387572 2.770744 4.446781 5.086338 0.000000 4.841295 2.345776 4.252594 5.709803 6.363773 7.855134 3.813677 4.281307 2.424605 4.945978 2.772642 1.385519 5.363465 5.986923 2.411312 0.000000 2.331909 7.598022 4.856586 4.369936 5.067999 4.932966 3.841478 4.359697 4.446424 2.438114 4.252780 5.725767 1.379231 2.770353 5.389797 6.621380 0.000000 4.082846 8.249477 4.146253 4.501762 4.547570 4.956912 3.830381 4.744348 4.767062 2.425370 4.664694 6.119733 2.736419 1.388237 5.932584 7.143192 2.397544 0.000000 3.709850 8.706859 4.224371 1.331755 2.181529 1.313491 3.555954 2.513593 4.822790 3.483864 5.779345 5.432180 3.580937 4.127791 7.026648 6.737377 4.278400 4.746908 0.000000 4.902312 1.341292 4.817936 6.458198 7.135005 8.540349 4.296676 5.064826 2.773350 5.094118 2.379523 2.378263 5.361150 6.044460 1.378861 1.380616 6.454475 7.039343 7.415249 0.000000 3.596468 8.381118 5.020323 4.852463 5.212505 5.155853 4.339927 5.055564 5.118541 2.811885 4.883222 6.476599 2.379993 2.404082 6.069742 7.421710 1.386947 1.385571 4.812903 7.223383 0.000000 5.275960 9.656990 4.074321 2.069516 1.310168 1.344179 4.099720 3.452296 5.585790 4.092961 6.591398 6.208870 4.727071 4.137752 7.913517 7.592947 5.322680 4.794557 2.077610 8.325416 5.346396 0.000000 2.368936 6.202657 3.355218 2.056173 3.285577 3.895472 2.204174 1.085893 2.740126 2.867368 3.797076 3.077510 2.937169 4.143621 4.807951 4.252393 4.198664 5.125032 2.633399 4.968385 5.149383 4.114104 0.000000 3.910945 6.306827 2.580844 2.058961 2.699822 4.135103 2.176575 1.089680 2.821367 3.450659 4.186615 2.733549 4.126896 4.444054 5.150997 4.045400 5.434405 5.682079 3.189318 5.068802 6.099180 3.836422 1.754214 0.000000 3.072662 4.463585 3.498405 5.011546 5.573425 6.686468 2.771490 4.090266 2.154218 2.501282 1.081684 3.379917 2.738911 3.130424 2.121519 3.853885 3.521796 3.829774 5.770871 3.349646 4.001154 6.518444 4.174671 4.733629 0.000000 4.454393 4.458264 3.035398 4.009206 4.570559 6.157970 2.740889 2.671774 2.160496 4.203445 3.381293 1.081727 4.858772 5.253076 3.851856 2.115937 6.233673 6.550841 5.132919 3.346575 6.970378 5.808205 2.925300 2.085969 4.294624 0.000000 4.488239 7.489965 2.375563 3.786886 3.461545 4.802080 2.742930 3.863150 3.805612 2.141176 4.075962 4.973097 3.351787 1.080899 5.369271 6.085916 3.851023 2.132722 4.571847 6.228254 3.375703 4.133544 4.620327 4.507298 3.597608 5.250548 0.000000 4.608112 7.046393 0.971894 2.539494 2.047216 4.147195 1.950603 2.458507 3.177804 2.712759 4.178886 3.794056 4.011187 2.842713 5.388581 5.094305 5.047939 4.162907 3.769189 5.746260 5.103725 3.245106 3.513788 2.608655 4.302550 3.608800 2.360134 0.000000 4.749743 2.594675 5.302615 7.021269 7.670331 8.884407 4.698559 5.819364 3.403491 4.864532 2.151637 3.852740 4.920222 5.554155 1.082044 3.390046 5.643772 6.207665 7.835043 2.142973 6.252854 8.732253 5.716338 6.178397 2.446703 4.933709 5.882861 6.238864 0.000000 5.727827 2.595094 5.011226 6.339450 6.973155 8.486225 4.677180 4.922486 3.405682 5.914739 3.854641 2.150019 6.337573 6.967925 3.390130 1.082016 7.622512 8.163006 7.369460 2.145111 8.454091 8.211161 4.871516 4.485455 4.935797 2.439320 7.013234 5.783654 4.280620 0.000000 2.556036 7.947307 5.818689 5.069998 5.902625 5.482532 4.691225 5.036069 5.138908 3.406880 4.863491 6.335184 2.136085 3.852408 5.848515 7.126080 1.082359 3.388253 4.783676 6.891795 2.158161 6.070641 4.666052 6.106788 4.177789 6.864004 4.933138 6.028129 6.014399 8.098458 0.000000 5.164532 9.046037 4.747493 5.280754 5.097075 5.524544 4.686058 5.634170 5.641151 3.397791 5.507386 6.975735 3.818100 2.140520 6.732765 7.989540 3.380488 1.081738 5.523179 7.860907 2.144494 5.230167 6.110220 6.509496 4.644741 7.386875 2.446236 4.676495 6.945581 9.004911 4.289073 0.000000 3.322815 8.632953 4.880747 2.123185 3.208935 2.141645 3.952718 2.853872 4.997521 3.796401 5.855126 5.574683 3.505231 4.634539 7.017481 6.777998 4.132074 5.132865 1.078704 7.395587 4.913548 3.134904 2.534245 3.581969 5.858985 5.348340 5.250280 4.586916 7.785638 7.398415 4.406537 6.004560 0.000000 4.468487 9.259130 6.071958 5.807803 6.129734 5.838952 5.421733 6.097097 6.166474 3.893706 5.835945 7.528708 3.362142 3.388275 6.947562 8.430161 2.139975 2.148729 5.621738 8.153211 1.081827 6.111304 6.144071 7.150894 4.896475 8.042839 4.271404 6.120595 7.017667 9.471695 2.485838 2.481070 5.663563 0.000000 6.275211 10.513634 4.677305 3.109048 2.091559 2.138596 4.939011 4.434538 6.440316 4.892428 7.419144 7.064198 5.612728 4.681137 8.751060 8.448147 6.095801 5.233167 3.119874 9.181516 5.915578 1.078718 5.164403 4.726796 7.299536 6.640370 4.505171 3.759773 9.550862 9.053611 6.877369 5.465251 4.148286 6.592926 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5031369 0.2039589 0.1714880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.307531 0.000000 4.298701 6.180096 0.000000 3.493511 7.767885 2.972612 0.000000 4.659402 8.477164 2.854005 1.361837 0.000000 4.724240 9.884163 4.802347 2.190079 2.253051 0.000000 2.901973 5.668836 1.432377 2.495845 3.035285 4.473681 0.000000 2.922725 6.329317 2.424822 1.457082 2.450133 3.613579 1.560170 0.000000 3.215057 4.136576 2.362161 3.818613 4.465913 5.889987 1.533411 2.515872 0.000000 2.384190 6.480545 2.439050 2.895517 3.437534 4.290234 1.537990 2.540075 2.569972 0.000000 3.121836 3.629670 3.504512 4.848398 5.599506 6.758649 2.578093 3.620268 1.396234 2.924843 0.000000 4.380381 3.625703 2.846302 4.416467 4.946964 6.597747 2.519328 3.040585 1.402109 3.858601 2.406246 0.000000 1.369663 6.771450 3.754969 3.369848 4.237154 4.430053 2.578042 3.079169 3.265668 1.394695 3.216972 4.602782 0.000000 3.630203 7.358061 2.763037 3.683655 3.764337 4.651227 2.556300 3.668199 3.592253 1.398626 3.865924 4.804028 2.369447 0.000000 4.221449 2.363743 4.635270 6.094209 6.861350 8.069721 3.857247 4.762503 2.430086 4.318706 1.395280 2.787288 4.511766 5.196907 0.000000 5.227599 2.365018 4.154367 5.750788 6.332604 7.931128 3.816432 4.332156 2.433785 5.002442 2.791888 1.391271 5.591792 5.932438 2.427264 0.000000 2.346540 7.818893 4.883071 4.394554 5.131995 4.907874 3.868633 4.379027 4.554405 2.451740 4.285292 5.927130 1.383550 2.782271 5.486545 6.855042 0.000000 4.112177 8.339633 4.152361 4.639407 4.739305 5.105937 3.848202 4.815185 4.794057 2.438074 4.793575 6.086802 2.743052 1.393768 6.067487 7.140364 2.407456 0.000000 3.565661 8.719558 4.213649 1.343297 2.207057 1.327020 3.569920 2.535943 4.848455 3.515495 5.675065 5.570270 3.526217 4.242588 6.935950 6.846761 4.245691 4.860914 0.000000 5.127829 1.364530 4.863062 6.439452 7.138214 8.551943 4.304437 5.015382 2.772048 5.151721 2.385302 2.382178 5.519600 6.062439 1.382082 1.385314 6.635668 7.099560 7.411360 0.000000 3.620258 8.552513 5.039182 4.941853 5.344903 5.225019 4.366768 5.107512 5.192390 2.829037 4.974741 6.568577 2.387584 2.416270 6.199645 7.547730 1.392930 1.393002 4.863753 7.357237 0.000000 5.215431 9.690033 4.069843 2.100953 1.322968 1.358539 4.148639 3.496545 5.630777 4.183296 6.653742 6.216063 4.736823 4.332977 7.965881 7.597883 5.354532 4.990426 2.104058 8.342712 5.464622 0.000000 2.288080 6.175438 3.370908 2.064211 3.319702 3.924342 2.201592 1.086165 2.740718 2.867102 3.550480 3.327304 2.910368 4.177745 4.595882 4.422111 4.189244 5.161815 2.649232 4.925144 5.170402 4.153318 0.000000 3.882640 6.191495 2.584831 2.076751 2.728621 4.193751 2.170860 1.089628 2.762230 3.470630 4.043588 2.747390 4.128084 4.500846 4.992528 4.003761 5.451403 5.742975 3.236466 4.942273 6.144955 3.889325 1.772607 0.000000 2.700490 4.491512 3.830121 4.928924 5.698105 6.603730 2.811637 3.915843 2.159616 2.548050 1.081676 3.396263 2.565224 3.375675 2.131519 3.873188 3.406451 4.051781 5.574470 3.357944 4.070958 6.605207 3.787019 4.572045 0.000000 4.910043 4.495763 2.662463 4.125152 4.473038 6.291709 2.698980 2.889863 2.157592 4.207534 3.391186 1.082654 5.084462 5.077764 3.869632 2.135148 6.438354 6.433827 5.369283 3.361052 7.021284 5.776450 3.396992 2.258813 4.299799 0.000000 4.512757 7.458730 2.353098 3.944494 3.695905 4.990138 2.731854 3.931213 3.750207 2.138257 4.220555 4.755185 3.353299 1.081696 5.477467 5.901453 3.863954 2.147458 4.713012 6.175177 3.394241 4.375670 4.652050 4.561996 3.937186 4.890677 0.000000 4.602218 7.099650 0.974592 2.512197 2.026422 4.104241 1.968364 2.459822 3.200162 2.727891 4.360512 3.646975 3.998999 2.889459 5.547155 4.998930 5.039021 4.194499 3.728347 5.776713 5.114074 3.214538 3.509539 2.620929 4.590325 3.274626 2.435358 0.000000 4.655106 2.596827 5.563759 6.954863 7.761125 8.830805 4.742381 5.676898 3.417458 4.945859 2.166984 3.870295 4.941865 5.735227 1.083188 3.401419 5.708244 6.413174 7.693035 2.142407 6.407018 8.805061 5.419179 5.997238 2.471334 4.952488 6.099394 6.469707 0.000000 6.200725 2.597558 4.848431 6.419064 6.923929 8.607349 4.684565 5.032835 3.422633 5.976217 3.874925 2.165465 6.609283 6.880966 3.400914 1.083220 7.898869 8.132879 7.551577 2.145302 8.588361 8.212241 5.158335 4.503285 4.956024 2.480881 6.762225 5.627457 4.282437 0.000000 2.548944 8.216356 5.842265 5.050231 5.922796 5.395396 4.712112 5.028576 5.260190 3.415217 4.857933 6.602402 2.134189 3.864926 5.927603 7.434853 1.083320 3.404059 4.693851 7.112710 2.171826 6.049368 4.630258 6.099839 3.958894 7.162252 4.946598 6.002499 6.026276 8.476973 0.000000 5.196035 9.107279 4.747462 5.444427 5.322125 5.722888 4.702722 5.717248 5.649703 3.411788 5.661791 6.881416 3.826876 2.146804 6.884176 7.924560 3.392392 1.083880 5.672928 7.894575 2.152577 5.475729 6.158605 6.583370 4.941207 7.180303 2.466512 4.720667 7.198511 8.889154 4.309139 0.000000 3.121215 8.639419 4.863883 2.129871 3.234403 2.156472 3.946639 2.867789 5.013288 3.787467 5.657667 5.785116 3.407158 4.696218 6.846922 6.950630 4.050672 5.192576 1.078889 7.384763 4.914648 3.161700 2.544399 3.630515 5.500012 5.721827 5.336170 4.540673 7.519762 7.686478 4.263820 6.097400 0.000000 4.491660 9.451903 6.090251 5.898114 6.261973 5.909205 5.450563 6.151114 6.245439 3.912873 5.933098 7.630136 3.372308 3.402134 7.090111 8.570761 2.147941 2.157652 5.674156 8.303839 1.083843 6.230388 6.168214 7.199989 4.968278 8.102302 4.293956 6.129165 7.187665 9.622262 2.506402 2.490862 5.667270 0.000000 6.225024 10.551536 4.676228 3.141573 2.103728 2.153902 4.993731 4.480675 6.488282 4.991643 7.530122 7.028842 5.631535 4.893997 8.847045 8.417706 6.137341 5.452898 3.146770 9.203972 6.049440 1.079264 5.204734 4.780288 7.470839 6.522450 4.778725 3.740729 9.691728 8.992844 6.865034 5.748942 4.175952 6.729883 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4838754 0.2012295 0.1686361 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= 579 579 579 579 579 MxSgAt= 35 MxSgA2= 35. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1801.7209121326 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396568174 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1801.0460972047 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396593082 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1803.5407154396 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398666288 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1803.9092149466 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0399522359 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1801.4774850595 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0397420402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1802.2772104380 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398816378 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1801.5162106383 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0401260968 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1802.2709289750 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0399218101 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1801.0689425233 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398003006 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1801.0563085085 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0398036361 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1800.5728847142 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0397567413 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1800.0440751801 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0397056949 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1799.9153691133 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396899002 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1799.7825329458 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396682281 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1799.7814629532 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396671405 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1799.7961931364 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396680202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 562 RedAO= T EigKep= 1.23D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.68D-07 NBFU= 559 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= 579 579 579 579 579 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1056.58468287832 -1056.75952633870 -0.174843460386 -1056.97800037312 -0.218474034417 -1057.00903288263 -0.031032509508 -1057.01808345409 -0.009050571464 -1057.01875899411 -0.000675540013 -1057.01879876234 -0.000039768238 -1057.01880145448 -0.000002692136 -1057.01880163140 -0.000000176925 -1057.01880166142 -0.000000030016 -1057.01880166317 -0.000000001747 -1057.01880166323 -0.000000000063 -1057.01880166349 -0.000000000258 -1057.01880166336 0.000000000123 -1057.01880166335 0.000000000011 -1057.01880166 15 1.053475746299e+03 -6.100899493243e+03 2.175705936136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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. 3.51041051e-01 3.93971077e-01 5.25458946e-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 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006861435 -0.006911039 -0.011863505 0.015894857 0.000449234 -0.001685611 -0.000682288 -0.005182441 0.014292438 0.009788070 -0.000713155 -0.006693356 0.003655466 -0.004716492 0.017770286 -0.014357441 0.002466796 -0.005249661 0.003992788 0.003553850 -0.010556743 0.005625991 -0.005454436 -0.004267975 0.000986839 -0.000476622 0.000100974 -0.000452503 0.000079671 0.001463929 -0.002452064 0.004810234 0.000880883 -0.002378944 -0.005097026 -0.000861660 -0.004952389 0.004485111 0.006236229 -0.000878725 -0.000437756 0.004860093 0.002499975 0.004583428 -0.000072639 0.002514191 -0.004436899 -0.000314867 -0.000028368 0.002316342 -0.004415176 -0.002141950 0.001903361 0.003507837 0.003907547 0.002779934 -0.016188009 -0.010653844 -0.000187728 0.000990104 -0.002252958 0.004470684 -0.000848443 -0.013938016 -0.001204929 0.010758658 0.000061826 0.002945110 -0.000645140 0.000017158 0.000514713 0.001910136 -0.001074751 0.000197549 -0.000184862 -0.000736380 -0.000289305 0.000387650 0.000545991 -0.001666042 0.000055359 -0.002244181 -0.000512894 0.000540811 0.001503097 0.000268086 -0.000140091 0.001647103 -0.000166170 -0.000165574 0.000698292 -0.000698578 -0.001162114 -0.000734001 0.000698465 0.001229221 0.000846490 0.000280503 0.000081017 -0.000749378 0.001334904 -0.000303931 -0.000338936 0.000013536 0.000553734 0.017770286 0.005091236 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1057.02259611904 -1057.02259845178 -0.000002332742 -1057.02259844937 0.000000002407 -1057.02259848539 -0.000000036021 -1057.02259848612 -0.000000000729 -1057.02259848671 -0.000000000582 -1057.02259848674 -0.000000000031 -1057.02259848674 -0.000000000004 -1057.02259848691 -0.000000000171 -1057.02259849 9 1.052861386802e+03 -6.070508631371e+03 2.160869963034e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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) PT120981.800S Sat Jul 3 09:01:05 2021 4.27737674e-01 5.60757691e-01 4.42769902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1057.0225985 3.309E-9 7.13E-6 -16.6494625,14.0479841,2.6014783,-5.6261403,-4.6610809,0.1717723 C01 [X(C16H13F2N3O1)] -0.3843172 0.5441029 -0.4997061 -0.000008311 -0.000001746 0.000006138 -0.000010833 0.000006561 -0.000006049 0.000013887 -0.000006879 0.000001918 0.000011528 -0.000015057 0.000006030 0.000011840 0.000015169 0.000011396 -0.000010819 0.000025025 -0.000001145 0.000008278 0.000006833 -0.000000843 -0.000011035 -0.000002242 -0.000001094 -0.000003513 0.000002373 0.000001733 -0.000004669 -0.000001652 0.000013009 0.000001119 0.000004148 -0.000004559 -0.000005963 0.000001546 -0.000005248 0.000006203 0.000005443 -0.000009752 -0.000000710 -0.000005462 -0.000002086 -0.000005519 0.000003383 -0.000003325 0.000003821 0.000006785 -0.000004521 -0.000003726 -0.000004373 0.000002838 -0.000001289 0.000002501 0.000001762 -0.000001043 -0.000005190 -0.000008683 0.000017189 0.000001495 -0.000003129 -0.000006611 -0.000001932 0.000006465 0.000000903 -0.000035810 -0.000000325 0.000000674 0.000003639 -0.000000389 0.000007945 -0.000001262 -0.000001228 -0.000002926 0.000002305 0.000000682 -0.000000519 0.000000501 -0.000003972 0.000002437 -0.000001949 0.000001105 0.000002523 -0.000001985 -0.000004918 -0.000001967 0.000005949 -0.000003405 0.000001252 0.000002357 -0.000005643 -0.000004662 0.000000771 0.000003490 -0.000001585 -0.000003400 0.000004455 -0.000002481 -0.000002455 0.000002078 -0.000004789 -0.000001875 0.000005601 0.000003374 -0.000003517 0.000001614 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization flutriafol CONF6 octanol EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization flutriafol CONF6 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF6/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3697 1.3645 1.4324 0.9746 1.3618 1.4571 1.3433 1.323 1.327 1.3585 1.5602 1.5334 1.538 1.0862 1.0896 1.3962 1.4021 1.3947 1.3986 1.3953 1.0817 1.3913 1.0827 1.3836 1.3938 1.0817 1.3821 1.0832 1.3853 1.0832 1.3929 1.0833 1.393 1.0839 1.0789 1.0838 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 108.2193 120.6885 109.3464 129.7563 102.9769 103.1528 108.1723 105.5381 110.3452 108.8274 110.1406 113.5953 111.5771 107.6199 108.4042 111.3361 108.72 109.1143 123.2172 118.1664 118.6066 122.987 120.9586 116.0446 121.0397 120.7515 118.2033 121.2124 119.9817 118.7954 119.1885 116.9227 123.885 121.6447 118.5463 119.809 118.3717 121.4191 120.2081 118.1747 121.6198 120.2043 118.6175 119.2993 122.0831 120.2353 119.5784 120.1862 110.1995 122.7468 127.0537 118.7674 118.6436 122.5873 119.5711 119.7585 120.6704 114.3198 121.9372 123.7424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 34 -44.7738 -161.121 75.7723 175.6438 0.4037 -60.1008 177.4796 59.59 114.0539 -8.3657 -126.2553 -0.6938 179.2853 -175.3678 4.6113 0.0091 179.735 0.6515 -179.3265 -0.4104 179.8693 69.0746 -170.6647 -50.4296 -176.7333 -56.4725 63.7626 -51.599 68.6617 -171.1031 -124.3605 54.4837 119.7392 -61.4166 -3.3475 175.4967 -172.2563 6.5636 -52.8969 125.923 69.4668 -111.7133 179.6831 0.5487 0.8437 -178.2907 -179.8193 -1.0181 -0.9207 177.8805 -2.2907 178.4487 178.8357 -0.4249 -178.5809 1.4787 0.3174 -179.623 -0.1552 -179.7963 179.0007 -0.6403 0.3026 179.8977 -178.5126 1.0826 -179.1193 0.7768 0.1567 -179.9472 0.0457 179.9487 179.9853 -0.1117 179.9817 -0.4978 -0.3728 179.1477 179.9454 0.4243 0.3443 -179.1768 0.2318 -179.8744 -179.6613 0.2325 -0.3298 179.7774 179.7677 -0.1251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00283 0.00601 0.00898 0.00958 0.01227 0.01480 0.01587 0.01731 0.01742 0.01763 0.01831 0.02109 0.02144 0.02183 0.02353 0.02478 0.02498 0.02545 0.02710 0.02788 0.02931 0.02961 0.03301 0.03641 0.04009 0.04314 0.05379 0.05768 0.06474 0.07312 0.07891 0.08332 0.08985 0.10447 0.10620 0.10901 0.10996 0.11261 0.11656 0.12000 0.12098 0.12181 0.12405 0.13074 0.17057 0.17408 0.17610 0.18024 0.18234 0.18560 0.18859 0.19360 0.19457 0.20804 0.21620 0.21861 0.22216 0.23958 0.25758 0.26720 0.27074 0.28300 0.29126 0.29577 0.33064 0.33608 0.34446 0.34667 0.34876 0.35223 0.35769 0.35853 0.36026 0.36073 0.36116 0.36356 0.36792 0.36974 0.37204 0.37242 0.37648 0.39163 0.39766 0.40826 0.41625 0.42567 0.43826 0.44439 0.45646 0.46764 0.46967 0.47357 0.47767 0.49693 0.50853 0.51235 0.51333 0.56417 Angle between quadratic step and forces= 69.79 degrees. 1 2 0.00019821 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.58829 2.57859 2.70680 1.84171 2.57350 2.75349 2.53846 2.50005 2.50770 2.56727 2.94829 2.89773 2.90638 2.05255 2.05910 2.63850 2.64960 2.63559 2.64302 2.63670 2.04407 2.62912 2.04592 2.61453 2.63384 2.04411 2.61176 2.04693 2.61786 2.04699 2.63226 2.04718 2.63239 2.04824 2.03881 2.04817 2.03951 1.88878 2.10641 1.90846 2.26467 1.79729 1.80036 1.88796 1.84199 1.92589 1.89940 1.92232 1.98261 1.94739 1.87832 1.89201 1.94318 1.89752 1.90440 2.15055 2.06239 2.07008 2.14653 2.11113 2.02536 2.11254 2.10751 2.06304 2.11556 2.09408 2.07337 2.08023 2.04069 2.16220 2.12310 2.06902 2.09106 2.06598 2.11916 2.09803 2.06254 2.12267 2.09796 2.07027 2.08217 2.13075 2.09850 2.08704 2.09765 1.92334 2.14234 2.21750 2.07288 2.07072 2.13955 2.08691 2.09018 2.10610 1.99526 2.12821 2.15971 -0.78145 -2.81209 1.32248 3.06556 0.00705 -1.04896 3.09760 1.04004 1.99062 -0.14601 -2.20357 -0.01211 3.12912 -3.06075 0.08048 0.00016 3.13697 0.01137 -3.12984 -0.00716 3.13931 1.20558 -2.97866 -0.88016 -3.08458 -0.98563 1.11287 -0.90057 1.19837 -2.98631 -2.17050 0.95092 2.08984 -1.07192 -0.05843 3.06299 -3.00644 0.11456 -0.92323 2.19777 1.21242 -1.94977 3.13606 0.00958 0.01473 -3.11176 -3.13844 -0.01777 -0.01607 3.10460 -0.03998 3.11452 3.12127 -0.00742 -3.11682 0.02581 0.00554 -3.13501 -0.00271 -3.13804 3.12415 -0.01118 0.00528 3.13981 -3.11563 0.01889 -3.12622 0.01356 0.00273 -3.14067 0.00080 3.14070 3.14134 -0.00195 3.14127 -0.00869 -0.00651 3.12672 3.14064 0.00741 0.00601 -3.12722 0.00405 -3.13940 -3.13568 0.00406 -0.00576 3.13771 3.13754 -0.00218 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00000 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00000 -0.00000 0.00003 -0.00004 0.00001 -0.00005 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00005 0.00007 0.00003 -0.00015 0.00013 -0.00012 -0.00008 -0.00010 -0.00045 -0.00041 -0.00043 -0.00001 -0.00003 0.00029 0.00027 -0.00020 -0.00000 -0.00010 -0.00008 0.00020 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00007 -0.00000 -0.00001 -0.00005 0.00009 0.00007 0.00012 0.00010 0.00013 0.00011 -0.00008 -0.00012 -0.00008 -0.00013 -0.00008 -0.00013 -0.00003 -0.00000 -0.00001 0.00001 0.00004 0.00002 0.00003 0.00001 0.00003 -0.00007 0.00007 -0.00003 0.00005 0.00007 0.00001 0.00003 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 -0.00008 -0.00008 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00000 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00000 -0.00000 0.00003 -0.00004 0.00001 -0.00005 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00005 0.00007 0.00003 -0.00015 0.00013 -0.00012 -0.00008 -0.00010 -0.00045 -0.00041 -0.00043 -0.00001 -0.00003 0.00029 0.00027 -0.00020 -0.00000 -0.00010 -0.00008 0.00020 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00007 -0.00000 -0.00001 -0.00005 0.00009 0.00007 0.00012 0.00010 0.00013 0.00011 -0.00008 -0.00012 -0.00008 -0.00013 -0.00008 -0.00013 -0.00003 -0.00000 -0.00001 0.00001 0.00004 0.00002 0.00003 0.00001 0.00003 -0.00007 0.00007 -0.00003 0.00005 0.00007 0.00001 0.00003 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 -0.00008 -0.00008 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 2.58827 2.57855 2.70681 1.84171 2.57350 2.75345 2.53849 2.50006 2.50771 2.56730 2.94834 2.89768 2.90637 2.05255 2.05910 2.63850 2.64959 2.63562 2.64300 2.63669 2.04407 2.62913 2.04592 2.61452 2.63386 2.04411 2.61177 2.04693 2.61787 2.04699 2.63227 2.04718 2.63238 2.04824 2.03880 2.04817 2.03951 1.88876 2.10641 1.90846 2.26465 1.79728 1.80034 1.88795 1.84195 1.92593 1.89939 1.92229 1.98265 1.94740 1.87833 1.89204 1.94314 1.89752 1.90440 2.15058 2.06235 2.07009 2.14648 2.11117 2.02537 2.11253 2.10750 2.06306 2.11555 2.09407 2.07338 2.08022 2.04071 2.16219 2.12310 2.06902 2.09107 2.06599 2.11916 2.09802 2.06254 2.12264 2.09798 2.07027 2.08217 2.13075 2.09850 2.08704 2.09765 1.92335 2.14233 2.21750 2.07288 2.07074 2.13954 2.08691 2.09018 2.10609 1.99527 2.12821 2.15969 -0.78140 -2.81202 1.32251 3.06542 0.00717 -1.04907 3.09752 1.03995 1.99016 -0.14642 -2.20400 -0.01212 3.12909 -3.06046 0.08075 -0.00004 3.13696 0.01127 -3.12992 -0.00697 3.13931 1.20560 -2.97865 -0.88018 -3.08460 -0.98567 1.11280 -0.90057 1.19836 -2.98636 -2.17042 0.95099 2.08996 -1.07182 -0.05830 3.06311 -3.00652 0.11444 -0.92331 2.19764 1.21234 -1.94989 3.13604 0.00958 0.01471 -3.11175 -3.13840 -0.01775 -0.01604 3.10461 -0.03995 3.11445 3.12134 -0.00745 -3.11677 0.02588 0.00555 -3.13498 -0.00272 -3.13804 3.12412 -0.01120 0.00526 3.13981 -3.11564 0.01891 -3.12630 0.01348 0.00275 -3.14065 0.00082 3.14069 3.14133 -0.00198 3.14126 -0.00868 -0.00652 3.12673 3.14067 0.00741 0.00602 -3.12724 0.00406 -3.13940 -3.13567 0.00406 -0.00579 3.13769 3.13753 -0.00218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001140 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.029670e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3697 1.3645 1.4324 0.9746 1.3618 1.4571 1.3433 1.323 1.327 1.3585 1.5602 1.5334 1.538 1.0862 1.0896 1.3962 1.4021 1.3947 1.3986 1.3953 1.0817 1.3913 1.0827 1.3836 1.3938 1.0817 1.3821 1.0832 1.3853 1.0832 1.3929 1.0833 1.393 1.0839 1.0789 1.0838 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 108.2193 120.6885 109.3464 129.7563 102.9769 103.1528 108.1723 105.5381 110.3452 108.8274 110.1406 113.5953 111.5771 107.6199 108.4042 111.3361 108.72 109.1143 123.2172 118.1664 118.6066 122.987 120.9586 116.0446 121.0397 120.7515 118.2033 121.2124 119.9817 118.7954 119.1885 116.9227 123.885 121.6447 118.5463 119.809 118.3717 121.4191 120.2081 118.1747 121.6198 120.2043 118.6175 119.2993 122.0831 120.2353 119.5784 120.1862 110.1995 122.7468 127.0537 118.7674 118.6436 122.5873 119.5711 119.7585 120.6704 114.3198 121.9372 123.7424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 -44.7738 -161.121 75.7723 175.6438 0.4037 -60.1008 177.4796 59.59 114.0539 -8.3657 -126.2553 -0.6938 179.2853 -175.3678 4.6113 0.0091 179.735 0.6515 -179.3265 -0.4104 179.8693 69.0746 -170.6647 -50.4296 -176.7333 -56.4725 63.7626 -51.599 68.6617 -171.1031 -124.3605 54.4837 119.7392 -61.4166 -3.3475 175.4967 -172.2563 6.5636 -52.8969 125.923 69.4668 -111.7133 179.6831 0.5487 0.8437 -178.2907 -179.8193 -1.0181 -0.9207 177.8805 -2.2907 178.4487 178.8357 -0.4249 -178.5809 1.4787 0.3174 -179.623 -0.1552 -179.7963 179.0007 -0.6403 0.3026 179.8977 -178.5126 1.0826 -179.1193 0.7768 0.1567 -179.9472 0.0457 179.9487 179.9853 -0.1117 179.9817 -0.4978 -0.3728 179.1477 179.9454 0.4243 0.3443 -179.1768 0.2318 -179.8744 -179.6613 0.2325 -0.3298 179.7774 179.7677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1799.7961931364 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396680202 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.307531 0.000000 4.298701 6.180096 0.000000 3.493511 7.767885 2.972612 0.000000 4.659402 8.477164 2.854005 1.361837 0.000000 4.724240 9.884163 4.802347 2.190079 2.253051 0.000000 2.901973 5.668836 1.432377 2.495845 3.035285 4.473681 0.000000 2.922725 6.329317 2.424822 1.457082 2.450133 3.613579 1.560170 0.000000 3.215057 4.136576 2.362161 3.818613 4.465913 5.889987 1.533411 2.515872 0.000000 2.384190 6.480545 2.439050 2.895517 3.437534 4.290234 1.537990 2.540075 2.569972 0.000000 3.121836 3.629670 3.504512 4.848398 5.599506 6.758649 2.578093 3.620268 1.396234 2.924843 0.000000 4.380381 3.625703 2.846302 4.416467 4.946964 6.597747 2.519328 3.040585 1.402109 3.858601 2.406246 0.000000 1.369663 6.771450 3.754969 3.369848 4.237154 4.430053 2.578042 3.079169 3.265668 1.394695 3.216972 4.602782 0.000000 3.630203 7.358061 2.763037 3.683655 3.764337 4.651227 2.556300 3.668199 3.592253 1.398626 3.865924 4.804028 2.369447 0.000000 4.221449 2.363743 4.635270 6.094209 6.861350 8.069721 3.857247 4.762503 2.430086 4.318706 1.395280 2.787288 4.511766 5.196907 0.000000 5.227599 2.365018 4.154367 5.750788 6.332604 7.931128 3.816432 4.332156 2.433785 5.002442 2.791888 1.391271 5.591792 5.932438 2.427264 0.000000 2.346540 7.818893 4.883071 4.394554 5.131995 4.907874 3.868633 4.379027 4.554405 2.451740 4.285292 5.927130 1.383550 2.782271 5.486545 6.855042 0.000000 4.112177 8.339633 4.152361 4.639407 4.739305 5.105937 3.848202 4.815185 4.794057 2.438074 4.793575 6.086802 2.743052 1.393768 6.067487 7.140364 2.407456 0.000000 3.565661 8.719558 4.213649 1.343297 2.207057 1.327020 3.569920 2.535943 4.848455 3.515495 5.675065 5.570270 3.526217 4.242588 6.935950 6.846761 4.245691 4.860914 0.000000 5.127829 1.364530 4.863062 6.439452 7.138214 8.551943 4.304437 5.015382 2.772048 5.151721 2.385302 2.382178 5.519600 6.062439 1.382082 1.385314 6.635668 7.099560 7.411360 0.000000 3.620258 8.552513 5.039182 4.941853 5.344903 5.225019 4.366768 5.107512 5.192390 2.829037 4.974741 6.568577 2.387584 2.416270 6.199645 7.547730 1.392930 1.393002 4.863753 7.357237 0.000000 5.215431 9.690033 4.069843 2.100953 1.322968 1.358539 4.148639 3.496545 5.630777 4.183296 6.653742 6.216063 4.736823 4.332977 7.965881 7.597883 5.354532 4.990426 2.104058 8.342712 5.464622 0.000000 2.288080 6.175438 3.370908 2.064211 3.319702 3.924342 2.201592 1.086165 2.740718 2.867102 3.550480 3.327304 2.910368 4.177745 4.595882 4.422111 4.189244 5.161815 2.649232 4.925144 5.170402 4.153318 0.000000 3.882640 6.191495 2.584831 2.076751 2.728621 4.193751 2.170860 1.089628 2.762230 3.470630 4.043588 2.747390 4.128084 4.500846 4.992528 4.003761 5.451403 5.742975 3.236466 4.942273 6.144955 3.889325 1.772607 0.000000 2.700490 4.491512 3.830121 4.928924 5.698105 6.603730 2.811637 3.915843 2.159616 2.548050 1.081676 3.396263 2.565224 3.375675 2.131519 3.873188 3.406451 4.051781 5.574470 3.357944 4.070958 6.605207 3.787019 4.572045 0.000000 4.910043 4.495763 2.662463 4.125152 4.473038 6.291709 2.698980 2.889863 2.157592 4.207534 3.391186 1.082654 5.084462 5.077764 3.869632 2.135148 6.438354 6.433827 5.369283 3.361052 7.021284 5.776450 3.396992 2.258813 4.299799 0.000000 4.512757 7.458730 2.353098 3.944494 3.695905 4.990138 2.731854 3.931213 3.750207 2.138257 4.220555 4.755185 3.353299 1.081696 5.477467 5.901453 3.863954 2.147458 4.713012 6.175177 3.394241 4.375670 4.652050 4.561996 3.937186 4.890677 0.000000 4.602218 7.099650 0.974592 2.512197 2.026422 4.104241 1.968364 2.459822 3.200162 2.727891 4.360512 3.646975 3.998999 2.889459 5.547155 4.998930 5.039021 4.194499 3.728347 5.776713 5.114074 3.214538 3.509539 2.620929 4.590325 3.274626 2.435358 0.000000 4.655106 2.596827 5.563759 6.954863 7.761125 8.830805 4.742381 5.676898 3.417458 4.945859 2.166984 3.870295 4.941865 5.735227 1.083188 3.401419 5.708244 6.413174 7.693035 2.142407 6.407018 8.805061 5.419179 5.997238 2.471334 4.952488 6.099394 6.469707 0.000000 6.200725 2.597558 4.848431 6.419064 6.923929 8.607349 4.684565 5.032835 3.422633 5.976217 3.874925 2.165465 6.609283 6.880966 3.400914 1.083220 7.898869 8.132879 7.551577 2.145302 8.588361 8.212241 5.158335 4.503285 4.956024 2.480881 6.762225 5.627457 4.282437 0.000000 2.548944 8.216356 5.842265 5.050231 5.922796 5.395396 4.712112 5.028576 5.260190 3.415217 4.857933 6.602402 2.134189 3.864926 5.927603 7.434853 1.083320 3.404059 4.693851 7.112710 2.171826 6.049368 4.630258 6.099839 3.958894 7.162252 4.946598 6.002499 6.026276 8.476973 0.000000 5.196035 9.107279 4.747462 5.444427 5.322125 5.722888 4.702722 5.717248 5.649703 3.411788 5.661791 6.881416 3.826876 2.146804 6.884176 7.924560 3.392392 1.083880 5.672928 7.894575 2.152577 5.475729 6.158605 6.583370 4.941207 7.180303 2.466512 4.720667 7.198511 8.889154 4.309139 0.000000 3.121215 8.639419 4.863883 2.129871 3.234403 2.156472 3.946639 2.867789 5.013288 3.787467 5.657667 5.785116 3.407158 4.696218 6.846922 6.950630 4.050672 5.192576 1.078889 7.384763 4.914648 3.161700 2.544399 3.630515 5.500012 5.721827 5.336170 4.540673 7.519762 7.686478 4.263820 6.097400 0.000000 4.491660 9.451903 6.090251 5.898114 6.261973 5.909205 5.450563 6.151114 6.245439 3.912873 5.933098 7.630136 3.372308 3.402134 7.090111 8.570761 2.147941 2.157652 5.674156 8.303839 1.083843 6.230388 6.168214 7.199989 4.968278 8.102302 4.293956 6.129165 7.187665 9.622262 2.506402 2.490862 5.667270 0.000000 6.225024 10.551536 4.676228 3.141573 2.103728 2.153902 4.993731 4.480675 6.488282 4.991643 7.530122 7.028842 5.631535 4.893997 8.847045 8.417706 6.137341 5.452898 3.146770 9.203972 6.049440 1.079264 5.204734 4.780288 7.470839 6.522450 4.778725 3.740729 9.691728 8.992844 6.865034 5.748942 4.175952 6.729883 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4838754 0.2012295 0.1686361 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= 562 RedAO= T EigKep= 1.23D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.68D-07 NBFU= 559 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= 579 579 579 579 579 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02259848674 -1057.02259849 1 1.052861386151e+03 -6.070508629145e+03 2.160869961460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10816 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 830000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 2.31D+02 5.44D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 4.94D+01 1.19D+00. 105 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 3.59D-01 4.23D-02. 105 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 1.71D-03 3.28D-03. 105 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 4.41D-06 1.42D-04. 104 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 8.66D-09 6.23D-06. 41 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 1.34D-11 2.15D-07. 3 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 1.71D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 673 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.880 24.812 275.906 -14.411 21.078 239.195 340.609 29.960 314.815 -18.992 30.361 291.792 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77441.200S Sat Jul 3 10:21:52 2021 4.27737450e-01 5.60757478e-01 4.42769498e-01 3.12879876e+02 2.48122197e+01 2.75905557e+02 -1.44106814e+01 2.10775724e+01 2.39195283e+02 -11.1923 -6.1986 -0.0008 -0.0004 0.0002 8.5930 27.6224 39.7548 43.7524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4711 39.2202 43.7459 53.4557 67.9120 85.4869 130.1746 158.7403 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AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF6/opt- #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 flutriafol CONF6 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1799.7961931364 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396680202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.307531 0.000000 4.298701 6.180096 0.000000 3.493511 7.767885 2.972612 0.000000 4.659402 8.477164 2.854005 1.361837 0.000000 4.724240 9.884163 4.802347 2.190079 2.253051 0.000000 2.901973 5.668836 1.432377 2.495845 3.035285 4.473681 0.000000 2.922725 6.329317 2.424822 1.457082 2.450133 3.613579 1.560170 0.000000 3.215057 4.136576 2.362161 3.818613 4.465913 5.889987 1.533411 2.515872 0.000000 2.384190 6.480545 2.439050 2.895517 3.437534 4.290234 1.537990 2.540075 2.569972 0.000000 3.121836 3.629670 3.504512 4.848398 5.599506 6.758649 2.578093 3.620268 1.396234 2.924843 0.000000 4.380381 3.625703 2.846302 4.416467 4.946964 6.597747 2.519328 3.040585 1.402109 3.858601 2.406246 0.000000 1.369663 6.771450 3.754969 3.369848 4.237154 4.430053 2.578042 3.079169 3.265668 1.394695 3.216972 4.602782 0.000000 3.630203 7.358061 2.763037 3.683655 3.764337 4.651227 2.556300 3.668199 3.592253 1.398626 3.865924 4.804028 2.369447 0.000000 4.221449 2.363743 4.635270 6.094209 6.861350 8.069721 3.857247 4.762503 2.430086 4.318706 1.395280 2.787288 4.511766 5.196907 0.000000 5.227599 2.365018 4.154367 5.750788 6.332604 7.931128 3.816432 4.332156 2.433785 5.002442 2.791888 1.391271 5.591792 5.932438 2.427264 0.000000 2.346540 7.818893 4.883071 4.394554 5.131995 4.907874 3.868633 4.379027 4.554405 2.451740 4.285292 5.927130 1.383550 2.782271 5.486545 6.855042 0.000000 4.112177 8.339633 4.152361 4.639407 4.739305 5.105937 3.848202 4.815185 4.794057 2.438074 4.793575 6.086802 2.743052 1.393768 6.067487 7.140364 2.407456 0.000000 3.565661 8.719558 4.213649 1.343297 2.207057 1.327020 3.569920 2.535943 4.848455 3.515495 5.675065 5.570270 3.526217 4.242588 6.935950 6.846761 4.245691 4.860914 0.000000 5.127829 1.364530 4.863062 6.439452 7.138214 8.551943 4.304437 5.015382 2.772048 5.151721 2.385302 2.382178 5.519600 6.062439 1.382082 1.385314 6.635668 7.099560 7.411360 0.000000 3.620258 8.552513 5.039182 4.941853 5.344903 5.225019 4.366768 5.107512 5.192390 2.829037 4.974741 6.568577 2.387584 2.416270 6.199645 7.547730 1.392930 1.393002 4.863753 7.357237 0.000000 5.215431 9.690033 4.069843 2.100953 1.322968 1.358539 4.148639 3.496545 5.630777 4.183296 6.653742 6.216063 4.736823 4.332977 7.965881 7.597883 5.354532 4.990426 2.104058 8.342712 5.464622 0.000000 2.288080 6.175438 3.370908 2.064211 3.319702 3.924342 2.201592 1.086165 2.740718 2.867102 3.550480 3.327304 2.910368 4.177745 4.595882 4.422111 4.189244 5.161815 2.649232 4.925144 5.170402 4.153318 0.000000 3.882640 6.191495 2.584831 2.076751 2.728621 4.193751 2.170860 1.089628 2.762230 3.470630 4.043588 2.747390 4.128084 4.500846 4.992528 4.003761 5.451403 5.742975 3.236466 4.942273 6.144955 3.889325 1.772607 0.000000 2.700490 4.491512 3.830121 4.928924 5.698105 6.603730 2.811637 3.915843 2.159616 2.548050 1.081676 3.396263 2.565224 3.375675 2.131519 3.873188 3.406451 4.051781 5.574470 3.357944 4.070958 6.605207 3.787019 4.572045 0.000000 4.910043 4.495763 2.662463 4.125152 4.473038 6.291709 2.698980 2.889863 2.157592 4.207534 3.391186 1.082654 5.084462 5.077764 3.869632 2.135148 6.438354 6.433827 5.369283 3.361052 7.021284 5.776450 3.396992 2.258813 4.299799 0.000000 4.512757 7.458730 2.353098 3.944494 3.695905 4.990138 2.731854 3.931213 3.750207 2.138257 4.220555 4.755185 3.353299 1.081696 5.477467 5.901453 3.863954 2.147458 4.713012 6.175177 3.394241 4.375670 4.652050 4.561996 3.937186 4.890677 0.000000 4.602218 7.099650 0.974592 2.512197 2.026422 4.104241 1.968364 2.459822 3.200162 2.727891 4.360512 3.646975 3.998999 2.889459 5.547155 4.998930 5.039021 4.194499 3.728347 5.776713 5.114074 3.214538 3.509539 2.620929 4.590325 3.274626 2.435358 0.000000 4.655106 2.596827 5.563759 6.954863 7.761125 8.830805 4.742381 5.676898 3.417458 4.945859 2.166984 3.870295 4.941865 5.735227 1.083188 3.401419 5.708244 6.413174 7.693035 2.142407 6.407018 8.805061 5.419179 5.997238 2.471334 4.952488 6.099394 6.469707 0.000000 6.200725 2.597558 4.848431 6.419064 6.923929 8.607349 4.684565 5.032835 3.422633 5.976217 3.874925 2.165465 6.609283 6.880966 3.400914 1.083220 7.898869 8.132879 7.551577 2.145302 8.588361 8.212241 5.158335 4.503285 4.956024 2.480881 6.762225 5.627457 4.282437 0.000000 2.548944 8.216356 5.842265 5.050231 5.922796 5.395396 4.712112 5.028576 5.260190 3.415217 4.857933 6.602402 2.134189 3.864926 5.927603 7.434853 1.083320 3.404059 4.693851 7.112710 2.171826 6.049368 4.630258 6.099839 3.958894 7.162252 4.946598 6.002499 6.026276 8.476973 0.000000 5.196035 9.107279 4.747462 5.444427 5.322125 5.722888 4.702722 5.717248 5.649703 3.411788 5.661791 6.881416 3.826876 2.146804 6.884176 7.924560 3.392392 1.083880 5.672928 7.894575 2.152577 5.475729 6.158605 6.583370 4.941207 7.180303 2.466512 4.720667 7.198511 8.889154 4.309139 0.000000 3.121215 8.639419 4.863883 2.129871 3.234403 2.156472 3.946639 2.867789 5.013288 3.787467 5.657667 5.785116 3.407158 4.696218 6.846922 6.950630 4.050672 5.192576 1.078889 7.384763 4.914648 3.161700 2.544399 3.630515 5.500012 5.721827 5.336170 4.540673 7.519762 7.686478 4.263820 6.097400 0.000000 4.491660 9.451903 6.090251 5.898114 6.261973 5.909205 5.450563 6.151114 6.245439 3.912873 5.933098 7.630136 3.372308 3.402134 7.090111 8.570761 2.147941 2.157652 5.674156 8.303839 1.083843 6.230388 6.168214 7.199989 4.968278 8.102302 4.293956 6.129165 7.187665 9.622262 2.506402 2.490862 5.667270 0.000000 6.225024 10.551536 4.676228 3.141573 2.103728 2.153902 4.993731 4.480675 6.488282 4.991643 7.530122 7.028842 5.631535 4.893997 8.847045 8.417706 6.137341 5.452898 3.146770 9.203972 6.049440 1.079264 5.204734 4.780288 7.470839 6.522450 4.778725 3.740729 9.691728 8.992844 6.865034 5.748942 4.175952 6.729883 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4838754 0.2012295 0.1686361 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= 562 RedAO= T EigKep= 1.23D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.68D-07 NBFU= 559 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= 579 579 579 579 579 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02259848661 -1057.02259849 1 1.052861386989e+03 -6.070508629311e+03 2.160869960788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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. PT688.500S Sat Jul 3 10:22:39 2021 GINC-BELVIS25 PAULAPLA 03-Jul-2021 0 Wavefunction flutriafolCONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0225985 RMSD=5.145e-09 Dipole=-0.3843174,0.544103,-0.4997064 Quadrupole=-16.6494624,14.0479833,2.6014791,-5.6261384,-4.6610798,0.1717723 PG=C01 [X(C16H13F2N3O1)] 0 -0.1998012741 0.9709153542 -2.000733751 0 5.6502962373 -0.4445784868 -0.1145504643 0 -0.1903913006 -0.9659106095 1.8369018779 0 -2.03242396 -1.5497235767 -0.4219700001 0 -2.660074505 -1.8834894811 0.7396047717 0 -4.1703866447 -1.3050433966 -0.829024447 0 0.0159323624 -0.4696877381 0.5091599771 0 -0.5778529718 -1.5054987041 -0.4951532573 0 1.5369929341 -0.4154425311 0.3226581269 0 -0.6747234423 0.893346532 0.3343876744 0 2.2217997526 0.7449070941 -0.0435344566 0 2.2744356658 -1.5850596134 0.5552160702 0 -0.7760980747 1.5409351624 -0.8966789588 0 -1.2649091792 1.5455577052 1.4217950499 0 3.6089065236 0.7443889424 -0.1943383619 0 3.657793578 -1.6062972796 0.4085670829 0 -1.419719396 2.7517725532 -1.0806256004 0 -1.9198004487 2.7670090543 1.2742700453 0 -2.9497377568 -1.2002153955 -1.3389359687 0 4.2935862763 -0.4348424744 0.0309992303 0 -2.0021710968 3.372032808 0.0222253035 0 -3.9391521681 -1.7203749047 0.4436338939 0 -0.30737184 -1.2632523959 -1.5188280799 0 -0.1907718332 -2.4936481121 -0.2481330614 0 1.6904314061 1.6732167875 -0.2045044264 0 1.7698361562 -2.4884794758 0.8735727707 0 -1.2048421213 1.0819997719 2.3972805188 0 -1.1039431186 -1.299685839 1.8989214971 0 4.1467132342 1.6417603731 -0.475022638 0 4.2341761489 -2.5056984634 0.5880862867 0 -1.4546488422 3.1884537992 -2.0714190863 0 -2.3661915492 3.2427123328 2.1398545478 0 -2.6868534119 -0.8848116705 -2.3366406315 0 -2.5128385992 4.3200332316 -0.101186932 0 -4.7204721755 -1.9103912376 1.1635249427 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF6/opt- #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 flutriafol CONF6 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1799.7961931364 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396680202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.307531 0.000000 4.298701 6.180096 0.000000 3.493511 7.767885 2.972612 0.000000 4.659402 8.477164 2.854005 1.361837 0.000000 4.724240 9.884163 4.802347 2.190079 2.253051 0.000000 2.901973 5.668836 1.432377 2.495845 3.035285 4.473681 0.000000 2.922725 6.329317 2.424822 1.457082 2.450133 3.613579 1.560170 0.000000 3.215057 4.136576 2.362161 3.818613 4.465913 5.889987 1.533411 2.515872 0.000000 2.384190 6.480545 2.439050 2.895517 3.437534 4.290234 1.537990 2.540075 2.569972 0.000000 3.121836 3.629670 3.504512 4.848398 5.599506 6.758649 2.578093 3.620268 1.396234 2.924843 0.000000 4.380381 3.625703 2.846302 4.416467 4.946964 6.597747 2.519328 3.040585 1.402109 3.858601 2.406246 0.000000 1.369663 6.771450 3.754969 3.369848 4.237154 4.430053 2.578042 3.079169 3.265668 1.394695 3.216972 4.602782 0.000000 3.630203 7.358061 2.763037 3.683655 3.764337 4.651227 2.556300 3.668199 3.592253 1.398626 3.865924 4.804028 2.369447 0.000000 4.221449 2.363743 4.635270 6.094209 6.861350 8.069721 3.857247 4.762503 2.430086 4.318706 1.395280 2.787288 4.511766 5.196907 0.000000 5.227599 2.365018 4.154367 5.750788 6.332604 7.931128 3.816432 4.332156 2.433785 5.002442 2.791888 1.391271 5.591792 5.932438 2.427264 0.000000 2.346540 7.818893 4.883071 4.394554 5.131995 4.907874 3.868633 4.379027 4.554405 2.451740 4.285292 5.927130 1.383550 2.782271 5.486545 6.855042 0.000000 4.112177 8.339633 4.152361 4.639407 4.739305 5.105937 3.848202 4.815185 4.794057 2.438074 4.793575 6.086802 2.743052 1.393768 6.067487 7.140364 2.407456 0.000000 3.565661 8.719558 4.213649 1.343297 2.207057 1.327020 3.569920 2.535943 4.848455 3.515495 5.675065 5.570270 3.526217 4.242588 6.935950 6.846761 4.245691 4.860914 0.000000 5.127829 1.364530 4.863062 6.439452 7.138214 8.551943 4.304437 5.015382 2.772048 5.151721 2.385302 2.382178 5.519600 6.062439 1.382082 1.385314 6.635668 7.099560 7.411360 0.000000 3.620258 8.552513 5.039182 4.941853 5.344903 5.225019 4.366768 5.107512 5.192390 2.829037 4.974741 6.568577 2.387584 2.416270 6.199645 7.547730 1.392930 1.393002 4.863753 7.357237 0.000000 5.215431 9.690033 4.069843 2.100953 1.322968 1.358539 4.148639 3.496545 5.630777 4.183296 6.653742 6.216063 4.736823 4.332977 7.965881 7.597883 5.354532 4.990426 2.104058 8.342712 5.464622 0.000000 2.288080 6.175438 3.370908 2.064211 3.319702 3.924342 2.201592 1.086165 2.740718 2.867102 3.550480 3.327304 2.910368 4.177745 4.595882 4.422111 4.189244 5.161815 2.649232 4.925144 5.170402 4.153318 0.000000 3.882640 6.191495 2.584831 2.076751 2.728621 4.193751 2.170860 1.089628 2.762230 3.470630 4.043588 2.747390 4.128084 4.500846 4.992528 4.003761 5.451403 5.742975 3.236466 4.942273 6.144955 3.889325 1.772607 0.000000 2.700490 4.491512 3.830121 4.928924 5.698105 6.603730 2.811637 3.915843 2.159616 2.548050 1.081676 3.396263 2.565224 3.375675 2.131519 3.873188 3.406451 4.051781 5.574470 3.357944 4.070958 6.605207 3.787019 4.572045 0.000000 4.910043 4.495763 2.662463 4.125152 4.473038 6.291709 2.698980 2.889863 2.157592 4.207534 3.391186 1.082654 5.084462 5.077764 3.869632 2.135148 6.438354 6.433827 5.369283 3.361052 7.021284 5.776450 3.396992 2.258813 4.299799 0.000000 4.512757 7.458730 2.353098 3.944494 3.695905 4.990138 2.731854 3.931213 3.750207 2.138257 4.220555 4.755185 3.353299 1.081696 5.477467 5.901453 3.863954 2.147458 4.713012 6.175177 3.394241 4.375670 4.652050 4.561996 3.937186 4.890677 0.000000 4.602218 7.099650 0.974592 2.512197 2.026422 4.104241 1.968364 2.459822 3.200162 2.727891 4.360512 3.646975 3.998999 2.889459 5.547155 4.998930 5.039021 4.194499 3.728347 5.776713 5.114074 3.214538 3.509539 2.620929 4.590325 3.274626 2.435358 0.000000 4.655106 2.596827 5.563759 6.954863 7.761125 8.830805 4.742381 5.676898 3.417458 4.945859 2.166984 3.870295 4.941865 5.735227 1.083188 3.401419 5.708244 6.413174 7.693035 2.142407 6.407018 8.805061 5.419179 5.997238 2.471334 4.952488 6.099394 6.469707 0.000000 6.200725 2.597558 4.848431 6.419064 6.923929 8.607349 4.684565 5.032835 3.422633 5.976217 3.874925 2.165465 6.609283 6.880966 3.400914 1.083220 7.898869 8.132879 7.551577 2.145302 8.588361 8.212241 5.158335 4.503285 4.956024 2.480881 6.762225 5.627457 4.282437 0.000000 2.548944 8.216356 5.842265 5.050231 5.922796 5.395396 4.712112 5.028576 5.260190 3.415217 4.857933 6.602402 2.134189 3.864926 5.927603 7.434853 1.083320 3.404059 4.693851 7.112710 2.171826 6.049368 4.630258 6.099839 3.958894 7.162252 4.946598 6.002499 6.026276 8.476973 0.000000 5.196035 9.107279 4.747462 5.444427 5.322125 5.722888 4.702722 5.717248 5.649703 3.411788 5.661791 6.881416 3.826876 2.146804 6.884176 7.924560 3.392392 1.083880 5.672928 7.894575 2.152577 5.475729 6.158605 6.583370 4.941207 7.180303 2.466512 4.720667 7.198511 8.889154 4.309139 0.000000 3.121215 8.639419 4.863883 2.129871 3.234403 2.156472 3.946639 2.867789 5.013288 3.787467 5.657667 5.785116 3.407158 4.696218 6.846922 6.950630 4.050672 5.192576 1.078889 7.384763 4.914648 3.161700 2.544399 3.630515 5.500012 5.721827 5.336170 4.540673 7.519762 7.686478 4.263820 6.097400 0.000000 4.491660 9.451903 6.090251 5.898114 6.261973 5.909205 5.450563 6.151114 6.245439 3.912873 5.933098 7.630136 3.372308 3.402134 7.090111 8.570761 2.147941 2.157652 5.674156 8.303839 1.083843 6.230388 6.168214 7.199989 4.968278 8.102302 4.293956 6.129165 7.187665 9.622262 2.506402 2.490862 5.667270 0.000000 6.225024 10.551536 4.676228 3.141573 2.103728 2.153902 4.993731 4.480675 6.488282 4.991643 7.530122 7.028842 5.631535 4.893997 8.847045 8.417706 6.137341 5.452898 3.146770 9.203972 6.049440 1.079264 5.204734 4.780288 7.470839 6.522450 4.778725 3.740729 9.691728 8.992844 6.865034 5.748942 4.175952 6.729883 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4838754 0.2012295 0.1686361 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= 562 RedAO= T EigKep= 1.23D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.68D-07 NBFU= 559 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= 579 579 579 579 579 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02259848660 -1057.02259849 1 1.052861386989e+03 -6.070508629311e+03 2.160869960788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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 5.2538 235.99 0.0107 0.000 75 79 -0.19628 75 81 -0.27722 75 83 0.13964 76 81 -0.10257 78 79 0.39316 78 80 0.32486 78 81 -0.22947 78 82 -0.12106 -1056.82952429 2 Singlet-A 5.2750 235.04 0.0130 0.000 76 79 -0.12824 76 80 -0.19246 76 82 -0.31349 77 79 -0.31652 77 80 0.42767 77 81 0.14744 3 Singlet-A 5.5549 223.20 0.0181 0.000 78 79 -0.39560 78 80 0.55629 4 Singlet-A 5.6444 219.66 0.0044 0.000 77 79 0.56231 77 80 0.30574 77 81 0.13592 77 82 -0.11725 78 79 0.12854 78 80 0.10589 78 81 0.10599 5 Singlet-A 5.7351 216.19 0.0784 0.000 76 79 0.16378 77 79 -0.10273 77 80 -0.25204 77 81 0.38282 78 79 0.18864 78 81 0.38915 78 82 0.10490 6 Singlet-A 5.7588 215.30 0.0286 0.000 75 79 -0.12739 76 79 -0.16701 77 79 0.11716 77 80 -0.14453 77 81 0.47544 78 79 -0.23972 78 80 -0.12039 78 81 -0.22693 78 82 -0.19736 7 Singlet-A 5.8475 212.03 0.0055 0.000 75 81 0.10553 76 79 -0.25229 77 81 0.12824 78 81 -0.20197 78 82 0.58466 8 Singlet-A 5.8812 210.81 0.0172 0.000 75 79 -0.24448 75 80 -0.12110 76 79 0.51396 76 81 0.10677 77 82 -0.18289 78 81 -0.24207 78 82 0.16009 9 Singlet-A 5.9351 208.90 0.0418 0.000 76 80 0.49676 76 82 -0.10459 77 80 0.11642 77 81 0.13757 77 82 0.38097 77 83 -0.13496 10 Singlet-A 5.9990 206.68 0.0006 0.000 75 79 -0.22606 75 80 0.57937 75 81 0.11251 77 82 -0.15131 78 83 -0.22872 PT37036.700S Sat Jul 3 11:01:19 2021 GINC-BELVIS25 PAULAPLA 03-Jul-2021 0 Electronic spectrum flutriafol CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0225985 RMSD=4.348e-09 PG=C01 [X(C16H13F2N3O1)] 0 -0.1998012741 0.9709153542 -2.000733751 0 5.6502962373 -0.4445784868 -0.1145504643 0 -0.1903913006 -0.9659106095 1.8369018779 0 -2.03242396 -1.5497235767 -0.4219700001 0 -2.660074505 -1.8834894811 0.7396047717 0 -4.1703866447 -1.3050433966 -0.829024447 0 0.0159323624 -0.4696877381 0.5091599771 0 -0.5778529718 -1.5054987041 -0.4951532573 0 1.5369929341 -0.4154425311 0.3226581269 0 -0.6747234423 0.893346532 0.3343876744 0 2.2217997526 0.7449070941 -0.0435344566 0 2.2744356658 -1.5850596134 0.5552160702 0 -0.7760980747 1.5409351624 -0.8966789588 0 -1.2649091792 1.5455577052 1.4217950499 0 3.6089065236 0.7443889424 -0.1943383619 0 3.657793578 -1.6062972796 0.4085670829 0 -1.419719396 2.7517725532 -1.0806256004 0 -1.9198004487 2.7670090543 1.2742700453 0 -2.9497377568 -1.2002153955 -1.3389359687 0 4.2935862763 -0.4348424744 0.0309992303 0 -2.0021710968 3.372032808 0.0222253035 0 -3.9391521681 -1.7203749047 0.4436338939 0 -0.30737184 -1.2632523959 -1.5188280799 0 -0.1907718332 -2.4936481121 -0.2481330614 0 1.6904314061 1.6732167875 -0.2045044264 0 1.7698361562 -2.4884794758 0.8735727707 0 -1.2048421213 1.0819997719 2.3972805188 0 -1.1039431186 -1.299685839 1.8989214971 0 4.1467132342 1.6417603731 -0.475022638 0 4.2341761489 -2.5056984634 0.5880862867 0 -1.4546488422 3.1884537992 -2.0714190863 0 -2.3661915492 3.2427123328 2.1398545478 0 -2.6868534119 -0.8848116705 -2.3366406315 0 -2.5128385992 4.3200332316 -0.101186932 0 -4.7204721755 -1.9103912376 1.1635249427 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF6/opt- #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 flutriafol CONF6 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 975 A 975 1419 1107 78 78 1799.7961931364 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396680202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.307531 0.000000 4.298701 6.180096 0.000000 3.493511 7.767885 2.972612 0.000000 4.659402 8.477164 2.854005 1.361837 0.000000 4.724240 9.884163 4.802347 2.190079 2.253051 0.000000 2.901973 5.668836 1.432377 2.495845 3.035285 4.473681 0.000000 2.922725 6.329317 2.424822 1.457082 2.450133 3.613579 1.560170 0.000000 3.215057 4.136576 2.362161 3.818613 4.465913 5.889987 1.533411 2.515872 0.000000 2.384190 6.480545 2.439050 2.895517 3.437534 4.290234 1.537990 2.540075 2.569972 0.000000 3.121836 3.629670 3.504512 4.848398 5.599506 6.758649 2.578093 3.620268 1.396234 2.924843 0.000000 4.380381 3.625703 2.846302 4.416467 4.946964 6.597747 2.519328 3.040585 1.402109 3.858601 2.406246 0.000000 1.369663 6.771450 3.754969 3.369848 4.237154 4.430053 2.578042 3.079169 3.265668 1.394695 3.216972 4.602782 0.000000 3.630203 7.358061 2.763037 3.683655 3.764337 4.651227 2.556300 3.668199 3.592253 1.398626 3.865924 4.804028 2.369447 0.000000 4.221449 2.363743 4.635270 6.094209 6.861350 8.069721 3.857247 4.762503 2.430086 4.318706 1.395280 2.787288 4.511766 5.196907 0.000000 5.227599 2.365018 4.154367 5.750788 6.332604 7.931128 3.816432 4.332156 2.433785 5.002442 2.791888 1.391271 5.591792 5.932438 2.427264 0.000000 2.346540 7.818893 4.883071 4.394554 5.131995 4.907874 3.868633 4.379027 4.554405 2.451740 4.285292 5.927130 1.383550 2.782271 5.486545 6.855042 0.000000 4.112177 8.339633 4.152361 4.639407 4.739305 5.105937 3.848202 4.815185 4.794057 2.438074 4.793575 6.086802 2.743052 1.393768 6.067487 7.140364 2.407456 0.000000 3.565661 8.719558 4.213649 1.343297 2.207057 1.327020 3.569920 2.535943 4.848455 3.515495 5.675065 5.570270 3.526217 4.242588 6.935950 6.846761 4.245691 4.860914 0.000000 5.127829 1.364530 4.863062 6.439452 7.138214 8.551943 4.304437 5.015382 2.772048 5.151721 2.385302 2.382178 5.519600 6.062439 1.382082 1.385314 6.635668 7.099560 7.411360 0.000000 3.620258 8.552513 5.039182 4.941853 5.344903 5.225019 4.366768 5.107512 5.192390 2.829037 4.974741 6.568577 2.387584 2.416270 6.199645 7.547730 1.392930 1.393002 4.863753 7.357237 0.000000 5.215431 9.690033 4.069843 2.100953 1.322968 1.358539 4.148639 3.496545 5.630777 4.183296 6.653742 6.216063 4.736823 4.332977 7.965881 7.597883 5.354532 4.990426 2.104058 8.342712 5.464622 0.000000 2.288080 6.175438 3.370908 2.064211 3.319702 3.924342 2.201592 1.086165 2.740718 2.867102 3.550480 3.327304 2.910368 4.177745 4.595882 4.422111 4.189244 5.161815 2.649232 4.925144 5.170402 4.153318 0.000000 3.882640 6.191495 2.584831 2.076751 2.728621 4.193751 2.170860 1.089628 2.762230 3.470630 4.043588 2.747390 4.128084 4.500846 4.992528 4.003761 5.451403 5.742975 3.236466 4.942273 6.144955 3.889325 1.772607 0.000000 2.700490 4.491512 3.830121 4.928924 5.698105 6.603730 2.811637 3.915843 2.159616 2.548050 1.081676 3.396263 2.565224 3.375675 2.131519 3.873188 3.406451 4.051781 5.574470 3.357944 4.070958 6.605207 3.787019 4.572045 0.000000 4.910043 4.495763 2.662463 4.125152 4.473038 6.291709 2.698980 2.889863 2.157592 4.207534 3.391186 1.082654 5.084462 5.077764 3.869632 2.135148 6.438354 6.433827 5.369283 3.361052 7.021284 5.776450 3.396992 2.258813 4.299799 0.000000 4.512757 7.458730 2.353098 3.944494 3.695905 4.990138 2.731854 3.931213 3.750207 2.138257 4.220555 4.755185 3.353299 1.081696 5.477467 5.901453 3.863954 2.147458 4.713012 6.175177 3.394241 4.375670 4.652050 4.561996 3.937186 4.890677 0.000000 4.602218 7.099650 0.974592 2.512197 2.026422 4.104241 1.968364 2.459822 3.200162 2.727891 4.360512 3.646975 3.998999 2.889459 5.547155 4.998930 5.039021 4.194499 3.728347 5.776713 5.114074 3.214538 3.509539 2.620929 4.590325 3.274626 2.435358 0.000000 4.655106 2.596827 5.563759 6.954863 7.761125 8.830805 4.742381 5.676898 3.417458 4.945859 2.166984 3.870295 4.941865 5.735227 1.083188 3.401419 5.708244 6.413174 7.693035 2.142407 6.407018 8.805061 5.419179 5.997238 2.471334 4.952488 6.099394 6.469707 0.000000 6.200725 2.597558 4.848431 6.419064 6.923929 8.607349 4.684565 5.032835 3.422633 5.976217 3.874925 2.165465 6.609283 6.880966 3.400914 1.083220 7.898869 8.132879 7.551577 2.145302 8.588361 8.212241 5.158335 4.503285 4.956024 2.480881 6.762225 5.627457 4.282437 0.000000 2.548944 8.216356 5.842265 5.050231 5.922796 5.395396 4.712112 5.028576 5.260190 3.415217 4.857933 6.602402 2.134189 3.864926 5.927603 7.434853 1.083320 3.404059 4.693851 7.112710 2.171826 6.049368 4.630258 6.099839 3.958894 7.162252 4.946598 6.002499 6.026276 8.476973 0.000000 5.196035 9.107279 4.747462 5.444427 5.322125 5.722888 4.702722 5.717248 5.649703 3.411788 5.661791 6.881416 3.826876 2.146804 6.884176 7.924560 3.392392 1.083880 5.672928 7.894575 2.152577 5.475729 6.158605 6.583370 4.941207 7.180303 2.466512 4.720667 7.198511 8.889154 4.309139 0.000000 3.121215 8.639419 4.863883 2.129871 3.234403 2.156472 3.946639 2.867789 5.013288 3.787467 5.657667 5.785116 3.407158 4.696218 6.846922 6.950630 4.050672 5.192576 1.078889 7.384763 4.914648 3.161700 2.544399 3.630515 5.500012 5.721827 5.336170 4.540673 7.519762 7.686478 4.263820 6.097400 0.000000 4.491660 9.451903 6.090251 5.898114 6.261973 5.909205 5.450563 6.151114 6.245439 3.912873 5.933098 7.630136 3.372308 3.402134 7.090111 8.570761 2.147941 2.157652 5.674156 8.303839 1.083843 6.230388 6.168214 7.199989 4.968278 8.102302 4.293956 6.129165 7.187665 9.622262 2.506402 2.490862 5.667270 0.000000 6.225024 10.551536 4.676228 3.141573 2.103728 2.153902 4.993731 4.480675 6.488282 4.991643 7.530122 7.028842 5.631535 4.893997 8.847045 8.417706 6.137341 5.452898 3.146770 9.203972 6.049440 1.079264 5.204734 4.780288 7.470839 6.522450 4.778725 3.740729 9.691728 8.992844 6.865034 5.748942 4.175952 6.729883 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4838754 0.2012295 0.1686361 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= 975 RedAO= T EigKep= 1.01D-06 NBF= 975 NBsUse= 970 1.00D-06 EigRej= 9.20D-07 NBFU= 970 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= 1086 1086 1086 1086 1086 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02668024259 -1057.09177938556 -0.065099142967 -1057.09178659563 -0.000007210074 -1057.09211656936 -0.000329973725 -1057.09215811517 -0.000041545813 -1057.09216273295 -0.000004617779 -1057.09216320467 -0.000000471724 -1057.09216326074 -0.000000056064 -1057.09216326407 -0.000000003330 -1057.09216326437 -0.000000000305 -1057.09216326417 0.000000000207 -1057.09216326 11 1.052495838216e+03 -6.070609284390e+03 2.161266599862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772395054 LenY= 3771168498 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. PT32031S Sat Jul 3 11:34:46 2021 GINC-BELVIS25 PAULAPLA 03-Jul-2021 0 Single Point flutriafol CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0921633 RMSD=8.355e-09 Dipole=-0.3165202,0.507837,-0.5049642 Quadrupole=-16.060808,13.4521246,2.6086834,-5.4123701,-4.5249931,0.1441609 PG=C01 [X(C16H13F2N3O1)] 0 -0.1998012741 0.9709153542 -2.000733751 0 5.6502962373 -0.4445784868 -0.1145504643 0 -0.1903913006 -0.9659106095 1.8369018779 0 -2.03242396 -1.5497235767 -0.4219700001 0 -2.660074505 -1.8834894811 0.7396047717 0 -4.1703866447 -1.3050433966 -0.829024447 0 0.0159323624 -0.4696877381 0.5091599771 0 -0.5778529718 -1.5054987041 -0.4951532573 0 1.5369929341 -0.4154425311 0.3226581269 0 -0.6747234423 0.893346532 0.3343876744 0 2.2217997526 0.7449070941 -0.0435344566 0 2.2744356658 -1.5850596134 0.5552160702 0 -0.7760980747 1.5409351624 -0.8966789588 0 -1.2649091792 1.5455577052 1.4217950499 0 3.6089065236 0.7443889424 -0.1943383619 0 3.657793578 -1.6062972796 0.4085670829 0 -1.419719396 2.7517725532 -1.0806256004 0 -1.9198004487 2.7670090543 1.2742700453 0 -2.9497377568 -1.2002153955 -1.3389359687 0 4.2935862763 -0.4348424744 0.0309992303 0 -2.0021710968 3.372032808 0.0222253035 0 -3.9391521681 -1.7203749047 0.4436338939 0 -0.30737184 -1.2632523959 -1.5188280799 0 -0.1907718332 -2.4936481121 -0.2481330614 0 1.6904314061 1.6732167875 -0.2045044264 0 1.7698361562 -2.4884794758 0.8735727707 0 -1.2048421213 1.0819997719 2.3972805188 0 -1.1039431186 -1.299685839 1.8989214971 0 4.1467132342 1.6417603731 -0.475022638 0 4.2341761489 -2.5056984634 0.5880862867 0 -1.4546488422 3.1884537992 -2.0714190863 0 -2.3661915492 3.2427123328 2.1398545478 0 -2.6868534119 -0.8848116705 -2.3366406315 0 -2.5128385992 4.3200332316 -0.101186932 0 -4.7204721755 -1.9103912376 1.1635249427