Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF8 octanol EM64L-G16RevC.01 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 544 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H16ClN3O2)] C1[X(C14H16ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2612511/Gau-27422.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2612511/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/octanol/CONF8/opt-b3 #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 triadimefon CONF8 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 16 14 14 14 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 1 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 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 -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 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7326 1.3879 1.3627 1.2024 1.338 1.4491 1.3408 1.3059 1.3084 1.3497 1.5113 1.536 1.5346 1.5247 1.5474 1.0926 1.0909 1.0909 1.0911 1.0906 1.091 1.0912 1.0908 1.0905 1.0907 1.3916 1.3884 1.0784 1.3819 1.0825 1.3895 1.0814 1.0787 1.3877 1.0814 1.3823 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 120.4186 120.8436 110.017 129.1386 102.5623 103.0411 108.2624 109.235 109.8488 109.8471 109.7586 109.8641 124.3468 117.5206 118.1318 111.6993 105.041 112.7281 109.0756 106.0878 112.2694 113.0648 109.1632 111.7914 106.828 108.0848 107.6553 113.3391 108.9218 111.8608 106.8195 108.0549 107.5728 109.6365 112.009 112.0348 107.4835 107.4841 107.9868 114.9819 124.9606 120.0576 109.5783 123.785 126.6348 120.2936 119.7869 119.9195 119.5377 122.6381 117.8226 114.8004 121.8012 123.398 119.482 119.6731 120.8449 120.077 119.2046 120.7176 119.642 119.8061 120.5517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 72.1365 -169.7546 -47.2068 178.5188 -1.4994 179.9177 0.1937 -128.1278 116.2054 -4.9295 51.5379 -64.1289 174.7362 -0.0461 179.4975 -179.7406 -0.197 -0.2847 179.9168 -0.1191 -179.6464 0.2615 -179.9436 117.7542 -62.5736 -122.6552 57.0169 -2.0868 177.5853 64.1229 -177.1207 -58.126 -55.0822 63.6743 -177.3311 -175.9796 -57.2231 61.7715 -61.8277 179.4178 60.6391 56.7795 -61.9751 179.2463 177.6133 58.8588 -59.9199 -179.6865 61.086 -60.4418 61.388 -57.8395 -179.3673 -59.4991 -178.7267 59.7455 -45.6153 74.2537 -168.459 134.69 -105.441 11.8462 179.868 -0.199 -0.1148 179.8182 -179.8679 -0.3437 0.1131 179.6373 -0.0454 179.9882 -179.9783 0.0553 0.0485 179.7426 -179.4985 0.1957 -179.6439 0.2085 0.3221 -179.8256 179.6416 -0.2106 -0.0479 -179.9 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 564 A 544 A 865 564 1679.9174851415 36 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= 544 RedAO= T EigKep= 1.06D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 5.73D-07 NBFU= 543 Berny optimization. local minimum Step number 43 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00176 0.00222 0.00379 0.00437 0.00457 0.01096 0.01539 0.02177 0.02218 0.02250 0.02259 0.02271 0.02281 0.02305 0.02307 0.02485 0.02576 0.02640 0.03128 0.03368 0.04939 0.05251 0.05307 0.05400 0.05432 0.05529 0.05702 0.05734 0.05753 0.05968 0.06631 0.07004 0.07826 0.09221 0.14443 0.15119 0.15479 0.15656 0.15920 0.15981 0.15999 0.16005 0.16011 0.16035 0.16069 0.16117 0.16157 0.16270 0.16351 0.17087 0.17393 0.18057 0.18243 0.21726 0.22751 0.23194 0.23479 0.24154 0.24926 0.25017 0.25998 0.26647 0.28497 0.28751 0.29500 0.30463 0.31090 0.31647 0.34168 0.34589 0.34699 0.34706 0.34712 0.34737 0.34768 0.34838 0.34899 0.35120 0.35652 0.35720 0.35828 0.35872 0.36176 0.36210 0.37478 0.39234 0.41537 0.43333 0.44275 0.47055 0.47575 0.48071 0.48325 0.48665 0.52018 0.53097 0.56660 0.58920 0.62734 0.68948 1.02996 -4.39313465e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.33968 2.66404 2.61557 2.28689 2.57359 2.74360 2.54665 2.49388 2.50101 2.57592 2.88212 2.91416 2.92951 2.89916 2.94253 2.05919 2.06434 2.06624 2.06421 2.06553 2.06655 2.06601 2.06565 2.06621 2.06350 2.63561 2.63342 2.03685 2.62561 2.04713 2.63749 2.04433 2.03977 2.63214 2.04599 2.62365 2.04597 2.08199 2.10730 1.91852 2.25556 1.78787 1.80100 1.94585 1.85631 1.90960 1.91383 1.92173 1.91540 2.16395 2.07196 2.04724 1.93477 1.81255 1.96172 1.95519 1.86218 1.93959 1.96727 1.89584 1.94327 1.87541 1.88967 1.88976 1.95958 1.89567 1.94147 1.88073 1.89418 1.89006 1.91027 1.93897 1.94560 1.89009 1.89033 1.88707 2.00856 2.16680 2.10771 1.91534 2.14576 2.22200 2.09360 2.08221 2.10736 2.08183 2.12783 2.07347 2.00196 2.12635 2.15486 2.07887 2.09860 2.10569 2.08773 2.09059 2.10484 2.08273 2.08389 2.11656 1.47035 -2.71007 -0.61197 2.85037 -0.30747 -3.08954 -0.00680 -2.46372 1.80368 -0.32254 0.74934 -1.26645 2.89051 0.01238 3.14097 3.08865 -0.06594 -0.00085 -3.13564 -0.01193 -3.13980 0.00804 -3.14048 2.39448 -0.75609 -1.80319 1.32942 0.26455 -2.88602 1.06104 3.13728 -1.06652 -0.99003 1.08620 -3.11760 -3.09922 -1.02298 1.05640 -1.10998 3.09518 1.01662 0.99627 -1.08175 3.12288 3.10928 1.03126 -1.04730 -3.12155 1.07526 -1.03072 1.01729 -1.06908 3.10812 -1.09096 3.10586 0.99988 -1.59218 0.49675 2.57799 1.55790 -2.63636 -0.55511 3.13337 -0.01432 0.00742 -3.14027 -3.13695 -0.00672 -0.01248 3.11775 0.00218 3.13634 -3.13323 0.00093 0.00794 3.14147 -3.12264 0.01089 3.13657 -0.00670 0.00245 -3.14082 3.14152 0.00160 0.00805 -3.13186 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00004 0.00003 0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00004 -0.00006 0.00006 -0.00002 -0.00006 -0.00005 -0.00000 0.00004 0.00005 0.00009 0.00002 0.00002 -0.00006 -0.00007 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00004 0.00002 -0.00000 -0.00004 -0.00003 -0.00007 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00004 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00005 0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00014 -0.00013 -0.00017 0.00022 0.00020 0.00015 -0.00004 -0.00015 -0.00010 -0.00010 0.00008 0.00012 0.00013 0.00004 0.00002 -0.00016 -0.00019 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00020 0.00014 0.00022 0.00017 0.00023 0.00017 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 0.00013 0.00011 0.00012 0.00012 0.00010 0.00011 0.00013 0.00011 0.00012 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00004 -0.00002 -0.00006 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 3.33966 2.66407 2.61556 2.28688 2.57359 2.74359 2.54665 2.49389 2.50102 2.57591 2.88212 2.91418 2.92950 2.89917 2.94251 2.05919 2.06434 2.06624 2.06420 2.06553 2.06655 2.06601 2.06565 2.06621 2.06349 2.63560 2.63341 2.03685 2.62560 2.04713 2.63748 2.04432 2.03977 2.63214 2.04599 2.62364 2.04597 2.08201 2.10728 1.91852 2.25556 1.78788 1.80102 1.94582 1.85635 1.90959 1.91385 1.92173 1.91539 2.16393 2.07196 2.04726 1.93478 1.81250 1.96175 1.95521 1.86219 1.93957 1.96726 1.89583 1.94325 1.87543 1.88968 1.88977 1.95961 1.89566 1.94145 1.88074 1.89417 1.89007 1.91026 1.93896 1.94559 1.89010 1.89033 1.88708 2.00854 2.16681 2.10772 1.91533 2.14576 2.22201 2.09359 2.08222 2.10736 2.08183 2.12783 2.07348 2.00194 2.12635 2.15488 2.07888 2.09861 2.10568 2.08773 2.09059 2.10484 2.08273 2.08389 2.11656 1.47021 -2.71020 -0.61214 2.85059 -0.30726 -3.08939 -0.00685 -2.46386 1.80358 -0.32264 0.74942 -1.26633 2.89064 0.01243 3.14099 3.08849 -0.06613 -0.00083 -3.13563 -0.01195 -3.13980 0.00804 -3.14046 2.39468 -0.75595 -1.80297 1.32959 0.26477 -2.88585 1.06102 3.13727 -1.06654 -0.99010 1.08615 -3.11766 -3.09929 -1.02304 1.05634 -1.10986 3.09529 1.01674 0.99639 -1.08165 3.12299 3.10941 1.03137 -1.04718 -3.12158 1.07524 -1.03074 1.01732 -1.06905 3.10815 -1.09095 3.10587 0.99989 -1.59221 0.49671 2.57797 1.55793 -2.63634 -0.55508 3.13338 -0.01431 0.00745 -3.14024 -3.13695 -0.00676 -0.01250 3.11769 0.00215 3.13632 -3.13325 0.00092 0.00793 3.14146 -3.12261 0.01091 3.13660 -0.00669 0.00246 -3.14083 3.14150 0.00161 0.00805 -3.13184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001027 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.945880e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7673 1.4097 1.3841 1.2102 1.3619 1.4518 1.3476 1.3197 1.3235 1.3631 1.5252 1.5421 1.5502 1.5342 1.5571 1.0897 1.0924 1.0934 1.0923 1.093 1.0936 1.0933 1.0931 1.0934 1.092 1.3947 1.3935 1.0779 1.3894 1.0833 1.3957 1.0818 1.0794 1.3929 1.0827 1.3884 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.2893 120.7393 109.9233 129.2338 102.4372 103.1896 111.4891 106.359 109.4121 109.6544 110.107 109.7443 123.985 118.7148 117.2982 110.8543 103.8513 112.3981 112.024 106.695 111.1305 112.7163 108.6238 111.3409 107.453 108.2701 108.2753 112.2759 108.6139 111.238 107.7579 108.5286 108.2926 109.4505 111.0948 111.4748 108.294 108.3077 108.1214 115.0822 124.1484 120.7629 109.7409 122.9428 127.3115 119.9543 119.302 120.7428 119.28 121.9156 118.8013 114.704 121.8306 123.4642 119.1106 120.2408 120.6471 119.6182 119.7817 120.5984 119.3316 119.3982 121.2701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 84.2447 -155.2756 -35.0631 163.3141 -17.6166 -177.0176 -0.3899 -141.1606 103.3432 -18.4803 42.9338 -72.5624 165.614 0.7094 179.9644 176.9668 -3.7782 -0.0487 -179.6588 -0.6834 -179.8973 0.4609 -179.9362 137.1937 -43.3206 -103.3153 76.1704 15.1573 -165.357 60.7934 179.7531 -61.1072 -56.7248 62.2349 -178.6254 -177.5723 -58.6125 60.5271 -63.5974 177.3407 58.2481 57.0822 -61.9797 178.9277 178.1489 59.0869 -60.0057 -178.8518 61.6081 -59.0558 58.2862 -61.2539 178.0822 -62.5073 177.9526 57.2887 -91.2252 28.4617 147.708 89.2611 -151.052 -31.8057 179.5286 -0.8206 0.425 -179.9243 -179.734 -0.3853 -0.715 178.6337 0.1249 179.699 -179.5207 0.0534 0.4548 179.993 -178.9143 0.6238 179.7124 -0.3836 0.1401 -179.9559 179.9957 0.0917 0.4614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0400465875 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.857809 0.000000 8.474151 2.645984 0.000000 6.967141 2.348020 2.976338 0.000000 7.173737 3.438691 4.175214 1.337963 0.000000 7.828835 4.169094 4.370465 2.164565 2.237341 0.000000 9.119337 3.598684 2.404251 3.477918 4.092508 5.256418 0.000000 8.112462 2.331366 1.202416 2.441257 3.451865 4.245029 1.511311 0.000000 6.739747 1.387895 2.357883 1.449058 2.424445 3.579225 2.623683 1.547376 0.000000 8.747163 3.781569 3.405352 4.288516 4.812713 6.319215 1.536009 2.469472 3.093006 0.000000 9.501566 4.352852 3.449913 3.393894 3.509339 4.894314 1.534614 2.483395 3.058085 2.512955 0.000000 10.433293 4.721671 2.743497 4.664770 5.368798 6.157839 1.524708 2.484673 3.929267 2.503497 2.503974 0.000000 4.499399 1.362674 3.999441 3.008966 3.785868 4.588029 4.782244 3.635579 2.387104 4.730649 5.371229 6.010182 0.000000 7.383460 2.993974 3.162126 1.340781 2.194528 1.308410 4.328401 3.120714 2.519948 5.345520 4.309171 5.230104 3.631694 0.000000 3.986403 2.322738 4.722883 4.255914 5.116790 5.608174 5.817467 4.616041 3.616747 5.662531 6.600734 6.890822 1.391587 4.626969 0.000000 3.995577 2.439824 4.953243 3.131605 3.400701 4.551362 5.301303 4.355660 2.861727 5.194712 5.539679 6.693951 1.388400 3.919766 2.408238 0.000000 7.671021 4.301193 4.797411 2.062906 1.305901 1.349692 5.068858 4.324847 3.454996 5.980283 4.417719 6.168409 4.597268 2.081005 5.805416 4.223754 0.000000 2.702956 3.604791 6.089236 5.281273 5.936826 6.440411 7.070486 5.924036 4.787515 6.805297 7.751157 8.212658 2.405423 5.635363 1.381858 2.784060 6.554025 0.000000 2.700699 3.681793 6.272879 4.428480 4.545073 5.547232 6.656601 5.727040 4.248628 6.424892 6.875061 8.052864 2.400119 5.073376 2.770432 1.389511 5.208025 2.405508 0.000000 1.732643 4.125712 6.747403 5.343839 5.691019 6.406189 7.425511 6.384561 5.033239 7.130600 7.862779 8.719998 2.766769 5.816849 2.392203 2.401390 6.289710 1.387674 1.382298 0.000000 6.631536 2.071623 3.256898 2.042268 2.441620 4.171116 2.703915 2.206665 1.092550 2.772544 2.878689 4.192094 2.652767 3.332844 3.964973 2.712288 3.691604 4.970417 4.044946 4.995186 0.000000 7.937818 3.499260 3.866905 4.013767 4.365679 6.123527 2.205042 2.783638 2.816953 1.090868 2.757649 3.476244 4.192297 5.222548 5.207662 4.431105 5.625110 6.220831 5.589993 6.379017 2.158902 0.000000 9.651741 4.865561 4.310861 5.194036 5.562886 7.152517 2.156278 3.417866 4.104068 1.090921 2.767496 2.706634 5.774403 6.262918 6.709005 6.140902 6.721503 7.810305 7.332072 8.080485 3.678879 1.751897 0.000000 8.634969 3.719567 3.370624 4.762711 5.490114 6.817019 2.189544 2.716824 3.418083 1.091091 3.477561 2.782911 4.665230 5.712523 5.359710 5.355507 6.634179 6.523432 6.522925 7.028906 3.286188 1.766191 1.761418 0.000000 8.769078 4.109030 3.894282 2.997908 2.811390 4.583008 2.206926 2.786352 2.765219 2.774137 1.090590 3.478853 4.905579 4.110250 6.222064 4.828830 3.863465 7.251761 6.103071 7.193866 2.290856 2.571003 3.127481 3.780960 0.000000 10.337762 5.322396 4.351040 4.461987 4.448535 5.903121 2.151992 3.426464 4.068163 2.749331 1.090967 2.716952 6.308738 5.385806 7.523026 6.425946 5.342474 8.650863 7.721024 8.731193 3.745299 3.080471 2.554384 3.762689 1.751613 0.000000 9.946308 4.700969 3.461715 3.321841 3.411865 4.376629 2.189265 2.755463 3.390583 3.478893 1.091218 2.770010 5.767100 3.949866 6.997392 5.952488 4.027226 8.172118 7.302589 8.297621 3.465677 3.776034 3.770587 4.340619 1.765733 1.760630 0.000000 11.194427 5.627956 3.823553 5.487854 6.018578 6.983080 2.152272 3.431916 4.756420 2.744698 2.730304 1.090764 6.858539 6.145986 7.777789 7.438706 6.855183 9.064212 8.779963 9.505655 4.824462 3.735931 2.493122 3.139403 3.733829 2.487331 3.095469 0.000000 10.426887 4.739269 2.720341 5.154738 6.032678 6.708478 2.181806 2.763829 4.247159 2.751633 3.471240 1.090548 6.034479 5.648506 6.721492 6.896941 6.848390 8.062429 8.213464 8.721510 4.607287 3.785283 3.035966 2.584403 4.347817 3.721426 3.786270 1.758922 0.000000 10.871393 5.058548 2.735344 4.651940 5.358885 5.797795 2.182254 2.759180 4.219829 3.471725 2.768336 1.090718 6.388486 4.970822 7.284001 7.075333 5.949070 8.628644 8.458180 9.142996 4.650023 4.346206 3.723273 3.788316 3.793632 3.079333 2.587134 1.759066 1.764533 0.000000 7.564738 2.971910 2.796793 2.137436 3.223283 2.135115 4.526456 3.156634 2.864152 5.563908 4.812629 5.214890 3.729971 1.078379 4.467432 4.345255 3.137665 5.559741 5.464239 5.981803 3.863144 5.580608 6.527759 5.748648 4.794646 5.889159 4.453112 6.223256 5.451972 4.902355 0.000000 4.841432 2.522227 4.448479 4.655806 5.699683 5.989398 5.820680 4.577859 3.909647 5.708755 6.800610 6.694745 2.145895 4.885858 1.082462 3.387284 6.357992 2.138557 3.852889 3.375004 4.428697 5.443951 6.760937 5.239780 6.588929 7.715651 7.168128 7.623860 6.371497 7.067978 4.499737 0.000000 4.822534 2.760159 4.927542 2.673806 2.579665 4.119921 4.920361 4.155293 2.623760 4.904602 4.880552 6.384534 2.171742 3.658516 3.405135 1.081363 3.514279 3.864722 2.121954 3.365376 2.233406 4.087606 5.769021 5.282718 4.049382 5.731445 5.274648 7.049661 6.751904 6.734830 4.319253 4.303760 0.000000 8.148702 5.312691 5.832374 3.103105 2.086552 2.141996 5.905678 5.310778 4.439416 6.786141 5.050330 7.000047 5.493014 3.121468 6.700947 4.925528 1.078717 7.328669 5.753388 6.906008 4.522452 6.375554 7.440132 7.519407 4.421347 5.858214 4.619708 7.596167 7.755389 6.755696 4.148365 7.325530 4.126280 0.000000 2.858000 4.457421 6.786022 6.249957 6.971698 7.327845 7.911710 6.742926 5.725253 7.610949 8.695403 8.961983 3.382969 6.501234 2.135052 3.865419 7.541550 1.081383 3.388830 2.152626 5.965642 7.087261 8.610902 7.214174 8.251583 9.590267 9.114299 9.831033 8.708741 9.380804 6.301851 2.457112 4.946099 8.326095 0.000000 2.854182 4.568221 7.077676 4.928537 4.752746 5.880592 7.244247 6.432576 4.909023 6.998489 7.264740 8.700342 3.376235 5.613922 3.851785 2.136922 5.350793 3.388824 1.081378 2.146444 4.552251 6.080456 7.827481 7.215169 6.383659 8.053046 7.686626 9.360888 8.957601 9.100045 6.149189 4.934236 2.421893 5.706358 4.287980 0.000000 C14H16ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5525343 0.1665279 0.1460564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.911273 0.000000 8.927494 3.031970 0.000000 7.190633 2.356377 2.761278 0.000000 7.627642 3.539696 3.718227 1.361883 0.000000 8.297605 4.180883 4.065396 2.184620 2.259057 0.000000 8.457273 3.223623 2.419501 3.832284 4.546075 5.800475 0.000000 8.084326 2.337318 1.210168 2.495593 3.420058 4.340698 1.525151 0.000000 6.778957 1.409749 2.387429 1.451849 2.446194 3.601973 2.632301 1.557118 0.000000 7.435959 3.038116 3.582211 4.423833 5.215358 6.541140 1.542108 2.535218 2.991336 0.000000 8.998155 4.197916 3.296559 4.165495 4.414845 6.082654 1.550233 2.461942 3.209942 2.527740 0.000000 9.721728 4.348132 2.765856 4.983842 5.768971 6.711665 1.534168 2.497017 3.929444 2.521588 2.522656 0.000000 4.530717 1.384103 4.399314 3.122321 4.046351 4.772820 4.286115 3.620533 2.410871 3.715350 5.086998 5.515413 0.000000 7.639888 2.947123 3.056422 1.347630 2.218478 1.323479 4.750821 3.257518 2.529617 5.391349 5.280470 5.657898 3.711457 0.000000 4.024849 2.344698 5.280045 4.417187 5.421385 5.921785 5.037267 4.562380 3.631135 4.168804 6.035006 6.071941 1.394702 4.812940 0.000000 4.031900 2.454206 5.179454 3.219101 3.699033 4.697668 5.023319 4.353660 2.880227 4.534609 5.458948 6.416674 1.393544 3.941381 2.423920 0.000000 8.249936 4.381470 4.321589 2.090575 1.319704 1.363116 5.627109 4.340966 3.483312 6.381821 5.573986 6.703399 4.871433 2.105459 6.176921 4.513487 0.000000 2.734054 3.632547 6.630056 5.473680 6.309455 6.839118 6.265806 5.866633 4.803899 5.261636 7.135699 7.355384 2.410561 5.866127 1.389413 2.801249 7.024382 0.000000 2.731252 3.704485 6.553248 4.564726 4.911527 5.816265 6.254700 5.707437 4.265653 5.554038 6.655198 7.643333 2.406747 5.179336 2.789626 1.395700 5.621409 2.423892 0.000000 1.767281 4.144431 7.160874 5.518423 6.081933 6.780847 6.776807 6.332398 5.041501 5.851998 7.390508 8.040239 2.763443 6.006434 2.398658 2.406431 6.773341 1.392868 1.388374 0.000000 6.532691 2.084581 3.223536 2.050423 2.489690 4.199831 2.747346 2.198944 1.089678 2.898638 2.886565 4.235426 2.596489 3.337611 3.864860 2.671849 3.740955 4.852810 3.967830 4.877145 0.000000 6.557750 2.740109 4.004396 4.110043 4.774976 6.285182 2.207380 2.827996 2.694930 1.092404 2.776607 3.492652 3.083237 5.200686 3.660749 3.675517 6.002688 4.611016 4.619390 5.007410 2.299483 0.000000 8.028385 4.114959 4.454078 5.441417 6.126844 7.569381 2.156526 3.468555 4.026524 1.093410 2.759845 2.728428 4.677009 6.450268 5.007352 5.419195 7.333547 5.976509 6.322962 6.556624 3.794069 1.762207 0.000000 7.218512 2.841378 3.670624 4.656278 5.656526 6.666151 2.190278 2.809886 3.248831 1.092332 3.491862 2.784704 3.512999 5.416582 3.658382 4.593467 6.717964 4.811321 5.554092 5.632609 3.433418 1.770510 1.771384 0.000000 8.313912 4.000547 3.737890 3.815123 3.856049 5.786984 2.209652 2.753193 2.931156 2.775269 1.093032 3.491722 4.664386 5.073533 5.723264 4.782092 5.107845 6.699961 5.915013 6.766637 2.275710 2.576152 3.109181 3.785949 0.000000 9.498060 5.036163 4.228278 5.232141 5.457243 7.174875 2.163643 3.416015 4.191829 2.759633 1.093570 2.732424 5.830502 6.357558 6.648107 6.215190 6.638356 7.684093 7.311602 7.964485 3.783406 3.105610 2.539995 3.767561 1.766279 0.000000 9.816632 4.745993 3.173191 4.228458 4.331467 5.873375 2.196905 2.693519 3.591549 3.490382 1.093286 2.779617 5.757133 5.226193 6.795211 6.086295 5.342508 7.947848 7.351646 8.175887 3.419317 3.789346 3.765487 4.349229 1.774677 1.772480 0.000000 10.155375 5.146948 3.842077 5.904960 6.605568 7.719994 2.159950 3.446808 4.760616 2.736203 2.769160 1.093096 6.186685 6.675362 6.654014 7.052381 7.617985 7.857995 8.198155 8.542505 4.885233 3.740555 2.486705 3.098798 3.766337 2.526243 3.142363 0.000000 9.617459 4.240905 2.837969 5.196464 6.176160 6.826322 2.180973 2.764332 4.144631 2.785267 3.486252 1.093393 5.423235 5.677807 5.782095 6.502118 7.022298 7.095373 7.694693 7.938299 4.643716 3.805705 3.101247 2.602282 4.352299 3.749147 3.780336 1.772198 0.000000 10.515697 4.907976 2.638172 5.078835 5.751411 6.567754 2.184634 2.748839 4.281549 3.484620 2.756625 1.091955 6.169608 5.648744 6.851796 6.995394 6.559821 8.171042 8.293592 8.799203 4.649847 4.353543 3.728537 3.800022 3.781878 3.058925 2.564667 1.771186 1.769343 0.000000 7.665925 2.839003 2.999424 2.134873 3.244006 2.154701 4.854099 3.360574 2.861291 5.403816 5.665402 5.579396 3.683510 1.077857 4.537104 4.228561 3.163224 5.657399 5.417632 6.019587 3.842330 5.340716 6.481403 5.217661 5.600727 6.702629 5.674978 6.628234 5.392259 5.625147 0.000000 4.888569 2.530598 5.100623 4.798922 5.953261 6.290323 4.902388 4.500774 3.909751 4.025010 6.109063 5.698377 2.144204 5.077788 1.083297 3.397950 6.685563 2.154720 3.872779 3.388567 4.320549 3.793327 4.829832 3.268762 5.988466 6.674285 6.858215 6.271689 5.236786 6.511565 4.609188 0.000000 4.869688 2.751817 4.965133 2.660654 2.802085 4.091339 4.930922 4.172790 2.631898 4.721189 5.113479 6.384296 2.169395 3.535773 3.414098 1.081811 3.660398 3.882749 2.138490 3.379241 2.266300 3.864856 5.607361 4.977960 4.337210 5.941131 5.609780 7.051533 6.613393 6.829652 4.086120 4.302871 0.000000 8.869365 5.414478 5.271334 3.132308 2.099832 2.155419 6.506141 5.299173 4.469835 7.295319 6.265125 7.582543 5.812405 3.146555 7.129947 5.287058 1.079398 7.886765 6.273972 7.501160 4.582355 6.873651 8.200027 7.704839 5.736278 7.293225 5.946954 8.460654 7.974689 7.370737 4.175905 7.698532 4.348674 0.000000 2.875776 4.493002 7.403558 6.461975 7.356880 7.781335 6.993231 6.679847 5.745422 5.886858 7.956064 7.958028 3.393859 6.777514 2.148940 3.883939 8.047322 1.082693 3.404573 2.156330 5.839987 5.335647 6.510687 5.306752 7.590336 8.435228 8.802753 8.403606 7.595909 8.825734 6.457345 2.488465 4.965404 8.925036 0.000000 2.872056 4.595428 7.280598 5.054900 5.126795 6.126101 6.978183 6.431179 4.934804 6.349225 7.183114 8.427843 3.388680 5.694973 3.872293 2.149719 5.766255 3.404919 1.082680 2.151756 4.503034 5.352991 7.072180 6.469549 6.332573 7.830565 7.832814 8.964730 8.570097 9.027887 6.077240 4.955447 2.454688 6.253211 4.298918 0.000000 C14H16ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480417 0.1833515 0.1455903 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= 560 560 560 560 560 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1664.5562407389 36 36 36 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 -0.0396881187 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 564 A 544 A 544 865 564 77 77 1664.1497173384 36 36 36 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 -0.0395371911 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 564 A 544 A 544 865 564 77 77 1663.8927402737 36 36 36 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 -0.0397384963 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 564 A 544 A 544 865 564 77 77 1665.2260015356 36 36 36 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 -0.0397157245 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 564 A 544 A 544 865 564 77 77 1665.6423284206 36 36 36 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 -0.0396840707 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 564 A 544 A 544 865 564 77 77 1666.2829957906 36 36 36 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 -0.0397402760 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 564 A 544 A 544 865 564 77 77 1665.5776988950 36 36 36 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 -0.0396954826 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 564 A 544 A 544 865 564 77 77 1664.5799004233 36 36 36 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 -0.0396346903 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 564 A 544 A 544 865 564 77 77 1752.5494498852 36 36 36 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 -0.0405452372 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 564 A 544 A 544 865 564 77 77 1668.7554692011 36 36 36 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 -0.0395271553 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 564 A 544 A 544 865 564 77 77 1664.9477704232 36 36 36 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 -0.0395163471 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 564 A 544 A 544 865 564 77 77 1657.7538978407 36 36 36 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 -0.0388972709 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 564 A 544 A 544 865 564 77 77 1664.8768079904 36 36 36 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 -0.0394544393 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 564 A 544 A 544 865 564 77 77 1664.8265378564 36 36 36 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 -0.0394919031 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 564 A 544 A 544 865 564 77 77 1660.6503048946 36 36 36 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 -0.0392471606 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 564 A 544 A 544 865 564 77 77 1663.0497229145 36 36 36 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 -0.0393327424 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 564 A 544 A 544 865 564 77 77 1664.2407384950 36 36 36 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 -0.0394401513 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 564 A 544 A 544 865 564 77 77 1664.0894122563 36 36 36 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 -0.0394630279 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 564 A 544 A 544 865 564 77 77 1666.7577020803 36 36 36 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 -0.0395146320 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 564 A 544 A 544 865 564 77 77 1663.6474528332 36 36 36 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 -0.0394298928 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 564 A 544 A 544 865 564 77 77 1666.8241098335 36 36 36 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 -0.0396598990 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 564 A 544 A 544 865 564 77 77 1666.3518611925 36 36 36 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 -0.0396946132 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 564 A 544 A 544 865 564 77 77 1668.1498060518 36 36 36 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 -0.0401650451 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 564 A 544 A 544 865 564 77 77 1668.4102001568 36 36 36 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 -0.0400341314 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 564 A 544 A 544 865 564 77 77 1669.0669197470 36 36 36 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 -0.0399769724 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 564 A 544 A 544 865 564 77 77 1669.4185461200 36 36 36 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 -0.0402890504 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 564 A 544 A 544 865 564 77 77 1669.8730822821 36 36 36 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 -0.0403492279 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 564 A 544 A 544 865 564 77 77 1669.8029064141 36 36 36 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 -0.0403410113 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 564 A 544 A 544 865 564 77 77 1669.3983460690 36 36 36 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 -0.0402764717 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 564 A 544 A 544 865 564 77 77 1669.4034746995 36 36 36 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 -0.0402381606 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 564 A 544 A 544 865 564 77 77 1670.1598263507 36 36 36 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 -0.0403599399 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 564 A 544 A 544 865 564 77 77 1669.7462144343 36 36 36 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 -0.0403150343 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 564 A 544 A 544 865 564 77 77 1669.5091197182 36 36 36 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 -0.0402841150 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 564 A 544 A 544 865 564 77 77 1669.4846852129 36 36 36 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 -0.0402830316 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 564 A 544 A 544 865 564 77 77 1669.4226287921 36 36 36 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 -0.0402784607 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 564 A 544 A 544 865 564 77 77 1669.4162010790 36 36 36 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 -0.0402839120 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 564 A 544 A 544 865 564 77 77 1669.4190853354 36 36 36 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 -0.0402880042 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 564 A 544 A 544 865 564 77 77 1669.4203451120 36 36 36 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 -0.0402895921 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 564 A 544 A 544 865 564 77 77 1669.4752395262 36 36 36 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 -0.0403025529 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 564 A 544 A 544 865 564 77 77 1669.4837977681 36 36 36 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 -0.0403047594 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 564 A 544 A 544 865 564 77 77 1669.4694203534 36 36 36 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 -0.0403016954 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 564 A 544 A 544 865 564 77 77 1669.4677568309 36 36 36 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 -0.0403013464 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= 544 RedAO= T EigKep= 2.19D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.14D-07 NBFU= 542 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= 560 559 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1317.79611533615 -1317.98452226514 -0.188406928995 -1318.26536258854 -0.280840323397 -1318.30014476948 -0.034782180939 -1318.31558301171 -0.015438242232 -1318.31595751957 -0.000374507857 -1318.31600366327 -0.000046143702 -1318.31600805514 -0.000004391873 -1318.31600820498 -0.000000149837 -1318.31600823296 -0.000000027984 -1318.31600823485 -0.000000001890 -1318.31600823527 -0.000000000419 -1318.31600823520 0.000000000073 -1318.31600823528 -0.000000000080 -1318.31600823519 0.000000000086 -1318.31600824 15 1.314208928907e+03 -6.451631877582e+03 2.139231939735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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. 1.06759273e+00 -1.20266136e+00 -1.37754113e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 7 7 7 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 1 1 1 0.015048582 0.001568458 0.002502171 -0.002308828 -0.005842191 -0.009080771 -0.003381591 0.000637316 -0.014164044 0.000469557 -0.008520202 -0.005378885 0.001175916 -0.002447785 0.018332176 -0.001385609 0.014479844 -0.006489372 -0.001666511 -0.000736999 0.000374468 -0.000032833 -0.001292495 0.008031076 -0.003361633 -0.003414895 0.009075626 0.002926233 -0.004858706 0.002971052 -0.001538158 0.003924454 0.005141206 -0.004904006 -0.002155501 -0.002013762 0.007132818 0.000512507 0.001432746 -0.000366258 -0.005248388 -0.015510133 -0.000835001 -0.002308837 -0.004284609 -0.002921795 0.002682014 0.004855311 -0.000894153 0.014100871 0.009426378 0.002424118 -0.002197696 -0.003975272 0.000894162 0.002324992 0.004381456 -0.007532124 -0.000817552 -0.001112741 0.000359479 0.000263665 -0.002517133 0.001096365 0.001026846 0.000276444 -0.001887765 -0.000368674 0.000820078 0.000328422 -0.000663227 -0.001857292 0.001516951 0.000170763 -0.000314125 -0.001368293 -0.001451195 0.000710379 -0.000226657 0.001134379 -0.001613597 -0.000623944 -0.000654780 0.001878167 0.001506044 -0.000385711 -0.001354805 0.000488689 0.001797297 -0.000882677 0.000085852 -0.001755845 0.000721222 -0.001615839 -0.000051507 -0.000275360 -0.000903934 -0.000292697 -0.000987548 -0.000003452 0.000539636 0.000437125 0.001356343 -0.000155248 -0.000361190 0.000948854 0.000457086 0.000806233 0.018332176 0.004712942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1318.32071367041 -1318.32071683626 -0.000003165858 -1318.32071686565 -0.000000029388 -1318.32071687853 -0.000000012877 -1318.32071688251 -0.000000003985 -1318.32071688269 -0.000000000176 -1318.32071688276 -0.000000000074 -1318.32071688259 0.000000000171 -1318.32071688 8 1.313623973419e+03 -6.430088493301e+03 2.128718266413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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) PT185789.700S Sun Aug 15 18:44:26 2021 -1.22862383e-02 -2.08228810e+00 -8.81619791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1318.3207169 7.005E-9 6.085E-6 -6.3635778,1.0424594,5.3211183,8.360713,-8.241678,7.124439 C01 [X(C14H16Cl1N3O2)] -0.2528017 -1.9844899 1.0541439 -0.000003335 0.000007182 -0.000012813 0.000008900 -0.000007301 -0.000009743 -0.000005917 -0.000001469 0.000007914 0.000010947 -0.000004283 0.000000029 -0.000005853 -0.000002271 0.000006568 -0.000007274 -0.000003207 0.000009771 -0.000008297 0.000005529 0.000015544 0.000018104 -0.000006877 -0.000004254 -0.000014392 0.000008493 0.000012555 0.000012748 -0.000005988 -0.000001706 0.000004648 -0.000012082 0.000000858 -0.000003864 -0.000007260 -0.000003837 0.000000175 0.000003434 0.000000974 -0.000011904 0.000001943 -0.000000518 -0.000000362 0.000006026 -0.000007028 0.000004743 -0.000000450 -0.000002019 -0.000003073 0.000009316 0.000004499 -0.000004753 0.000007392 -0.000007053 -0.000003996 0.000003206 -0.000007482 0.000001360 0.000004150 -0.000007801 -0.000004816 -0.000003043 0.000000162 0.000003550 0.000002129 -0.000002445 0.000002836 -0.000000292 -0.000002232 -0.000000162 0.000001759 -0.000001874 0.000002819 -0.000004468 0.000003760 0.000005951 -0.000005951 0.000002274 0.000003037 -0.000005515 0.000004516 0.000004186 -0.000003183 0.000003445 0.000000674 -0.000000542 0.000004310 0.000001329 -0.000003156 0.000006024 -0.000005169 0.000003196 0.000004545 -0.000000104 0.000005399 -0.000005779 -0.000000027 0.000000749 -0.000004196 -0.000004880 -0.000002227 0.000007962 0.000000612 0.000006821 -0.000009212 0.000001559 0.000002843 -0.000005716 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF8 octanol EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimefon CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 16 14 14 14 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 1 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 14.2400000 5.6000000 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 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 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/triadimefon/octanol/CONF8/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 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7673 1.4097 1.3841 1.2102 1.3619 1.4518 1.3476 1.3197 1.3235 1.3631 1.5252 1.5421 1.5502 1.5342 1.5571 1.0897 1.0924 1.0934 1.0923 1.093 1.0936 1.0933 1.0931 1.0934 1.092 1.3947 1.3935 1.0779 1.3894 1.0833 1.3957 1.0818 1.0794 1.3929 1.0827 1.3884 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.2893 120.7393 109.9233 129.2338 102.4372 103.1896 111.4891 106.359 109.4121 109.6544 110.107 109.7443 123.985 118.7148 117.2982 110.8543 103.8513 112.3981 112.024 106.695 111.1305 112.7163 108.6238 111.3409 107.453 108.2701 108.2753 112.2759 108.6139 111.238 107.7579 108.5286 108.2926 109.4505 111.0948 111.4748 108.294 108.3077 108.1214 115.0822 124.1484 120.7629 109.7409 122.9428 127.3115 119.9543 119.302 120.7428 119.28 121.9156 118.8013 114.704 121.8306 123.4642 119.1106 120.2408 120.6471 119.6182 119.7817 120.5984 119.3316 119.3982 121.2701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 84.2447 -155.2756 -35.0631 163.3141 -17.6166 -177.0176 -0.3899 -141.1606 103.3432 -18.4803 42.9338 -72.5624 165.614 0.7094 179.9644 176.9668 -3.7782 -0.0487 -179.6588 -0.6834 -179.8973 0.4609 -179.9362 137.1937 -43.3206 -103.3153 76.1704 15.1573 -165.357 60.7934 179.7531 -61.1072 -56.7248 62.2349 -178.6254 -177.5723 -58.6125 60.5271 -63.5974 177.3407 58.2481 57.0822 -61.9797 178.9277 178.1489 59.0869 -60.0057 -178.8518 61.6081 -59.0558 58.2862 -61.2539 178.0822 -62.5073 177.9526 57.2887 -91.2252 28.4617 147.708 89.2611 -151.052 -31.8057 179.5286 -0.8206 0.425 -179.9243 -179.734 -0.3853 -0.715 178.6337 0.1249 179.699 -179.5207 0.0534 0.4548 179.993 -178.9143 0.6238 179.7124 -0.3836 0.1401 -179.9559 179.9957 0.0917 0.4614 -179.4426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00173 0.00227 0.00350 0.00374 0.00430 0.00662 0.01044 0.01604 0.01732 0.01813 0.02059 0.02351 0.02441 0.02665 0.02725 0.02897 0.02971 0.03160 0.03618 0.03648 0.04110 0.04445 0.04471 0.04518 0.04588 0.04658 0.04703 0.04841 0.05364 0.05813 0.05999 0.07283 0.07810 0.08063 0.10811 0.11006 0.11448 0.11626 0.11758 0.11778 0.12002 0.12443 0.12475 0.13050 0.13158 0.14513 0.14566 0.14623 0.15353 0.15398 0.15584 0.16908 0.17281 0.17507 0.18264 0.18436 0.18661 0.19368 0.20659 0.21765 0.23046 0.24022 0.24863 0.25097 0.26887 0.27654 0.27981 0.29613 0.30178 0.31767 0.33097 0.33215 0.33255 0.33330 0.33402 0.33501 0.33543 0.33664 0.34133 0.34259 0.34358 0.35142 0.35957 0.36020 0.36177 0.36272 0.36920 0.37250 0.37619 0.38322 0.40040 0.40747 0.42052 0.44380 0.46186 0.46897 0.50044 0.50481 0.55513 0.57832 0.82972 Angle between quadratic step and forces= 70.99 degrees. 1 2 0.00018445 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.33968 2.66404 2.61557 2.28689 2.57359 2.74360 2.54665 2.49388 2.50101 2.57592 2.88212 2.91416 2.92951 2.89916 2.94253 2.05919 2.06434 2.06624 2.06421 2.06553 2.06655 2.06601 2.06565 2.06621 2.06350 2.63561 2.63342 2.03685 2.62561 2.04713 2.63749 2.04433 2.03977 2.63214 2.04599 2.62365 2.04597 2.08199 2.10730 1.91852 2.25556 1.78787 1.80100 1.94585 1.85631 1.90960 1.91383 1.92173 1.91540 2.16395 2.07196 2.04724 1.93477 1.81255 1.96172 1.95519 1.86218 1.93959 1.96727 1.89584 1.94327 1.87541 1.88967 1.88976 1.95958 1.89567 1.94147 1.88073 1.89418 1.89006 1.91027 1.93897 1.94560 1.89009 1.89033 1.88707 2.00856 2.16680 2.10771 1.91534 2.14576 2.22200 2.09360 2.08221 2.10736 2.08183 2.12783 2.07347 2.00196 2.12635 2.15486 2.07887 2.09860 2.10569 2.08773 2.09059 2.10484 2.08273 2.08389 2.11656 1.47035 -2.71007 -0.61197 2.85037 -0.30747 -3.08954 -0.00680 -2.46372 1.80368 -0.32254 0.74934 -1.26645 2.89051 0.01238 3.14097 3.08865 -0.06594 -0.00085 -3.13564 -0.01193 -3.13980 0.00804 -3.14048 2.39448 -0.75609 -1.80319 1.32942 0.26455 -2.88602 1.06104 3.13728 -1.06652 -0.99003 1.08620 -3.11760 -3.09922 -1.02298 1.05640 -1.10998 3.09518 1.01662 0.99627 -1.08175 3.12288 3.10928 1.03126 -1.04730 -3.12155 1.07526 -1.03072 1.01729 -1.06908 3.10812 -1.09096 3.10586 0.99988 -1.59218 0.49675 2.57799 1.55790 -2.63636 -0.55511 3.13337 -0.01432 0.00742 -3.14027 -3.13695 -0.00672 -0.01248 3.11775 0.00218 3.13634 -3.13323 0.00093 0.00794 3.14147 -3.12264 0.01089 3.13657 -0.00670 0.00245 -3.14082 3.14152 0.00160 0.00805 -3.13186 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00003 0.00003 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00004 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00010 -0.00008 -0.00013 0.00017 0.00015 0.00024 -0.00006 -0.00016 -0.00013 -0.00012 0.00021 0.00024 0.00025 0.00007 0.00000 -0.00027 -0.00034 0.00004 0.00002 -0.00004 0.00003 -0.00000 0.00001 0.00022 0.00014 0.00025 0.00017 0.00026 0.00019 -0.00005 -0.00004 -0.00004 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00009 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00009 -0.00010 -0.00008 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00004 0.00004 -0.00000 -0.00005 -0.00002 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 0.00004 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00003 0.00003 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00004 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00010 -0.00008 -0.00013 0.00017 0.00015 0.00024 -0.00006 -0.00016 -0.00013 -0.00012 0.00021 0.00024 0.00025 0.00007 0.00000 -0.00027 -0.00034 0.00004 0.00002 -0.00004 0.00003 -0.00000 0.00001 0.00022 0.00014 0.00025 0.00017 0.00026 0.00019 -0.00005 -0.00004 -0.00004 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00009 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00009 -0.00010 -0.00008 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00004 0.00004 -0.00000 -0.00005 -0.00002 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 0.00004 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 3.33965 2.66409 2.61556 2.28689 2.57360 2.74358 2.54666 2.49389 2.50101 2.57591 2.88214 2.91418 2.92948 2.89918 2.94249 2.05919 2.06434 2.06624 2.06420 2.06553 2.06655 2.06601 2.06565 2.06621 2.06349 2.63560 2.63341 2.03685 2.62560 2.04713 2.63748 2.04432 2.03977 2.63214 2.04599 2.62364 2.04597 2.08200 2.10728 1.91852 2.25556 1.78787 1.80101 1.94582 1.85636 1.90958 1.91385 1.92172 1.91540 2.16392 2.07198 2.04726 1.93477 1.81251 1.96174 1.95522 1.86220 1.93956 1.96726 1.89582 1.94324 1.87543 1.88968 1.88978 1.95961 1.89567 1.94145 1.88073 1.89417 1.89007 1.91026 1.93896 1.94559 1.89010 1.89034 1.88709 2.00855 2.16680 2.10772 1.91534 2.14576 2.22201 2.09359 2.08222 2.10736 2.08183 2.12781 2.07349 2.00195 2.12634 2.15487 2.07888 2.09861 2.10568 2.08773 2.09059 2.10484 2.08273 2.08389 2.11657 1.47025 -2.71015 -0.61210 2.85054 -0.30732 -3.08930 -0.00687 -2.46388 1.80355 -0.32266 0.74955 -1.26621 2.89076 0.01245 3.14098 3.08838 -0.06628 -0.00081 -3.13561 -0.01197 -3.13977 0.00804 -3.14046 2.39470 -0.75594 -1.80294 1.32960 0.26481 -2.88584 1.06100 3.13725 -1.06656 -0.99013 1.08612 -3.11769 -3.09932 -1.02307 1.05631 -1.10992 3.09522 1.01667 0.99634 -1.08171 3.12293 3.10935 1.03130 -1.04725 -3.12157 1.07524 -1.03074 1.01732 -1.06905 3.10815 -1.09094 3.10588 0.99989 -1.59227 0.49665 2.57791 1.55788 -2.63638 -0.55512 3.13339 -0.01430 0.00746 -3.14023 -3.13695 -0.00677 -0.01250 3.11768 0.00215 3.13632 -3.13325 0.00092 0.00793 3.14146 -3.12261 0.01092 3.13660 -0.00670 0.00246 -3.14083 3.14151 0.00162 0.00805 -3.13184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000805 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.439707e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.7673 1.4097 1.3841 1.2102 1.3619 1.4518 1.3476 1.3197 1.3235 1.3631 1.5252 1.5421 1.5502 1.5342 1.5571 1.0897 1.0924 1.0934 1.0923 1.093 1.0936 1.0933 1.0931 1.0934 1.092 1.3947 1.3935 1.0779 1.3894 1.0833 1.3957 1.0818 1.0794 1.3929 1.0827 1.3884 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.2893 120.7393 109.9233 129.2338 102.4372 103.1896 111.4891 106.359 109.4121 109.6544 110.107 109.7443 123.985 118.7148 117.2982 110.8543 103.8513 112.3981 112.024 106.695 111.1305 112.7163 108.6238 111.3409 107.453 108.2701 108.2753 112.2759 108.6139 111.238 107.7579 108.5286 108.2926 109.4505 111.0948 111.4748 108.294 108.3077 108.1214 115.0822 124.1484 120.7629 109.7409 122.9428 127.3115 119.9543 119.302 120.7428 119.28 121.9156 118.8013 114.704 121.8306 123.4642 119.1106 120.2408 120.6471 119.6182 119.7817 120.5984 119.3316 119.3982 121.2701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 84.2447 -155.2756 -35.0631 163.3141 -17.6166 -177.0176 -0.3899 -141.1606 103.3432 -18.4803 42.9338 -72.5624 165.614 0.7094 179.9644 176.9668 -3.7782 -0.0487 -179.6588 -0.6834 -179.8973 0.4609 -179.9362 137.1937 -43.3206 -103.3153 76.1704 15.1573 -165.357 60.7934 179.7531 -61.1072 -56.7248 62.2349 -178.6254 -177.5723 -58.6125 60.5271 -63.5974 177.3407 58.2481 57.0822 -61.9797 178.9277 178.1489 59.0869 -60.0057 -178.8518 61.6081 -59.0558 58.2862 -61.2539 178.0822 -62.5073 177.9526 57.2887 -91.2252 28.4617 147.708 89.2611 -151.052 -31.8057 179.5286 -0.8206 0.425 -179.9243 -179.734 -0.3853 -0.715 178.6337 0.1249 179.699 -179.5207 0.0534 0.4548 179.993 -178.9143 0.6238 179.7124 -0.3836 0.1401 -179.9559 179.9957 0.0917 0.4614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 564 A 544 A 544 865 564 77 77 1669.4677568309 36 36 36 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 -0.0403013464 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.911273 0.000000 8.927494 3.031970 0.000000 7.190633 2.356377 2.761278 0.000000 7.627642 3.539696 3.718227 1.361883 0.000000 8.297605 4.180883 4.065396 2.184620 2.259057 0.000000 8.457273 3.223623 2.419501 3.832284 4.546075 5.800475 0.000000 8.084326 2.337318 1.210168 2.495593 3.420058 4.340698 1.525151 0.000000 6.778957 1.409749 2.387429 1.451849 2.446194 3.601973 2.632301 1.557118 0.000000 7.435959 3.038116 3.582211 4.423833 5.215358 6.541140 1.542108 2.535218 2.991336 0.000000 8.998155 4.197916 3.296559 4.165495 4.414845 6.082654 1.550233 2.461942 3.209942 2.527740 0.000000 9.721728 4.348132 2.765856 4.983842 5.768971 6.711665 1.534168 2.497017 3.929444 2.521588 2.522656 0.000000 4.530717 1.384103 4.399314 3.122321 4.046351 4.772820 4.286115 3.620533 2.410871 3.715350 5.086998 5.515413 0.000000 7.639888 2.947123 3.056422 1.347630 2.218478 1.323479 4.750821 3.257518 2.529617 5.391349 5.280470 5.657898 3.711457 0.000000 4.024849 2.344698 5.280045 4.417187 5.421385 5.921785 5.037267 4.562380 3.631135 4.168804 6.035006 6.071941 1.394702 4.812940 0.000000 4.031900 2.454206 5.179454 3.219101 3.699033 4.697668 5.023319 4.353660 2.880227 4.534609 5.458948 6.416674 1.393544 3.941381 2.423920 0.000000 8.249936 4.381470 4.321589 2.090575 1.319704 1.363116 5.627109 4.340966 3.483312 6.381821 5.573986 6.703399 4.871433 2.105459 6.176921 4.513487 0.000000 2.734054 3.632547 6.630056 5.473680 6.309455 6.839118 6.265806 5.866633 4.803899 5.261636 7.135699 7.355384 2.410561 5.866127 1.389413 2.801249 7.024382 0.000000 2.731252 3.704485 6.553248 4.564726 4.911527 5.816265 6.254700 5.707437 4.265653 5.554038 6.655198 7.643333 2.406747 5.179336 2.789626 1.395700 5.621409 2.423892 0.000000 1.767281 4.144431 7.160874 5.518423 6.081933 6.780847 6.776807 6.332398 5.041501 5.851998 7.390508 8.040239 2.763443 6.006434 2.398658 2.406431 6.773341 1.392868 1.388374 0.000000 6.532691 2.084581 3.223536 2.050423 2.489690 4.199831 2.747346 2.198944 1.089678 2.898638 2.886565 4.235426 2.596489 3.337611 3.864860 2.671849 3.740955 4.852810 3.967830 4.877145 0.000000 6.557750 2.740109 4.004396 4.110043 4.774976 6.285182 2.207380 2.827996 2.694930 1.092404 2.776607 3.492652 3.083237 5.200686 3.660749 3.675517 6.002688 4.611016 4.619390 5.007410 2.299483 0.000000 8.028385 4.114959 4.454078 5.441417 6.126844 7.569381 2.156526 3.468555 4.026524 1.093410 2.759845 2.728428 4.677009 6.450268 5.007352 5.419195 7.333547 5.976509 6.322962 6.556624 3.794069 1.762207 0.000000 7.218512 2.841378 3.670624 4.656278 5.656526 6.666151 2.190278 2.809886 3.248831 1.092332 3.491862 2.784704 3.512999 5.416582 3.658382 4.593467 6.717964 4.811321 5.554092 5.632609 3.433418 1.770510 1.771384 0.000000 8.313912 4.000547 3.737890 3.815123 3.856049 5.786984 2.209652 2.753193 2.931156 2.775269 1.093032 3.491722 4.664386 5.073533 5.723264 4.782092 5.107845 6.699961 5.915013 6.766637 2.275710 2.576152 3.109181 3.785949 0.000000 9.498060 5.036163 4.228278 5.232141 5.457243 7.174875 2.163643 3.416015 4.191829 2.759633 1.093570 2.732424 5.830502 6.357558 6.648107 6.215190 6.638356 7.684093 7.311602 7.964485 3.783406 3.105610 2.539995 3.767561 1.766279 0.000000 9.816632 4.745993 3.173191 4.228458 4.331467 5.873375 2.196905 2.693519 3.591549 3.490382 1.093286 2.779617 5.757133 5.226193 6.795211 6.086295 5.342508 7.947848 7.351646 8.175887 3.419317 3.789346 3.765487 4.349229 1.774677 1.772480 0.000000 10.155375 5.146948 3.842077 5.904960 6.605568 7.719994 2.159950 3.446808 4.760616 2.736203 2.769160 1.093096 6.186685 6.675362 6.654014 7.052381 7.617985 7.857995 8.198155 8.542505 4.885233 3.740555 2.486705 3.098798 3.766337 2.526243 3.142363 0.000000 9.617459 4.240905 2.837969 5.196464 6.176160 6.826322 2.180973 2.764332 4.144631 2.785267 3.486252 1.093393 5.423235 5.677807 5.782095 6.502118 7.022298 7.095373 7.694693 7.938299 4.643716 3.805705 3.101247 2.602282 4.352299 3.749147 3.780336 1.772198 0.000000 10.515697 4.907976 2.638172 5.078835 5.751411 6.567754 2.184634 2.748839 4.281549 3.484620 2.756625 1.091955 6.169608 5.648744 6.851796 6.995394 6.559821 8.171042 8.293592 8.799203 4.649847 4.353543 3.728537 3.800022 3.781878 3.058925 2.564667 1.771186 1.769343 0.000000 7.665925 2.839003 2.999424 2.134873 3.244006 2.154701 4.854099 3.360574 2.861291 5.403816 5.665402 5.579396 3.683510 1.077857 4.537104 4.228561 3.163224 5.657399 5.417632 6.019587 3.842330 5.340716 6.481403 5.217661 5.600727 6.702629 5.674978 6.628234 5.392259 5.625147 0.000000 4.888569 2.530598 5.100623 4.798922 5.953261 6.290323 4.902388 4.500774 3.909751 4.025010 6.109063 5.698377 2.144204 5.077788 1.083297 3.397950 6.685563 2.154720 3.872779 3.388567 4.320549 3.793327 4.829832 3.268762 5.988466 6.674285 6.858215 6.271689 5.236786 6.511565 4.609188 0.000000 4.869688 2.751817 4.965133 2.660654 2.802085 4.091339 4.930922 4.172790 2.631898 4.721189 5.113479 6.384296 2.169395 3.535773 3.414098 1.081811 3.660398 3.882749 2.138490 3.379241 2.266300 3.864856 5.607361 4.977960 4.337210 5.941131 5.609780 7.051533 6.613393 6.829652 4.086120 4.302871 0.000000 8.869365 5.414478 5.271334 3.132308 2.099832 2.155419 6.506141 5.299173 4.469835 7.295319 6.265125 7.582543 5.812405 3.146555 7.129947 5.287058 1.079398 7.886765 6.273972 7.501160 4.582355 6.873651 8.200027 7.704839 5.736278 7.293225 5.946954 8.460654 7.974689 7.370737 4.175905 7.698532 4.348674 0.000000 2.875776 4.493002 7.403558 6.461975 7.356880 7.781335 6.993231 6.679847 5.745422 5.886858 7.956064 7.958028 3.393859 6.777514 2.148940 3.883939 8.047322 1.082693 3.404573 2.156330 5.839987 5.335647 6.510687 5.306752 7.590336 8.435228 8.802753 8.403606 7.595909 8.825734 6.457345 2.488465 4.965404 8.925036 0.000000 2.872056 4.595428 7.280598 5.054900 5.126795 6.126101 6.978183 6.431179 4.934804 6.349225 7.183114 8.427843 3.388680 5.694973 3.872293 2.149719 5.766255 3.404919 1.082680 2.151756 4.503034 5.352991 7.072180 6.469549 6.332573 7.830565 7.832814 8.964730 8.570097 9.027887 6.077240 4.955447 2.454688 6.253211 4.298918 0.000000 C14H16ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480417 0.1833515 0.1455903 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= 544 RedAO= T EigKep= 2.19D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.14D-07 NBFU= 542 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= 560 559 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.32071688275 -1318.32071688 1 1.313623973806e+03 -6.430088494876e+03 2.128718267602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.58D-14 1.00D-09 XBig12= 2.07D+02 7.07D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 3.87D+01 1.30D+00. 108 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 3.38D-01 5.57D-02. 108 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 1.64D-03 4.05D-03. 108 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 4.44D-06 2.59D-04. 97 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 7.09D-09 1.07D-05. 40 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 9.68D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 3.58D-14 1.00D-09 XBig12= 1.16D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 680 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.732 13.261 259.088 10.435 -20.328 242.940 319.079 16.955 282.878 15.455 -25.044 289.324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43522.800S Sun Aug 15 19:29:53 2021 -1.22868419e-02 -2.08228907e+00 -8.81619693e-01 3.01732327e+02 1.32611268e+01 2.59087808e+02 1.04347669e+01 -2.03278603e+01 2.42940097e+02 -7.5693 -1.0664 -0.0019 -0.0017 -0.0011 9.0696 23.5611 34.4980 38.6335 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 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3510 34.2564 38.5282 50.4196 54.0519 70.5764 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geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/octanol/CONF8/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 triadimefon CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 16 14 14 14 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 1 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 14.2400000 5.6000000 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 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 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 564 A 544 A 544 865 564 77 77 1669.4677568309 36 36 36 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 -0.0403013464 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.911273 0.000000 8.927494 3.031970 0.000000 7.190633 2.356377 2.761278 0.000000 7.627642 3.539696 3.718227 1.361883 0.000000 8.297605 4.180883 4.065396 2.184620 2.259057 0.000000 8.457273 3.223623 2.419501 3.832284 4.546075 5.800475 0.000000 8.084326 2.337318 1.210168 2.495593 3.420058 4.340698 1.525151 0.000000 6.778957 1.409749 2.387429 1.451849 2.446194 3.601973 2.632301 1.557118 0.000000 7.435959 3.038116 3.582211 4.423833 5.215358 6.541140 1.542108 2.535218 2.991336 0.000000 8.998155 4.197916 3.296559 4.165495 4.414845 6.082654 1.550233 2.461942 3.209942 2.527740 0.000000 9.721728 4.348132 2.765856 4.983842 5.768971 6.711665 1.534168 2.497017 3.929444 2.521588 2.522656 0.000000 4.530717 1.384103 4.399314 3.122321 4.046351 4.772820 4.286115 3.620533 2.410871 3.715350 5.086998 5.515413 0.000000 7.639888 2.947123 3.056422 1.347630 2.218478 1.323479 4.750821 3.257518 2.529617 5.391349 5.280470 5.657898 3.711457 0.000000 4.024849 2.344698 5.280045 4.417187 5.421385 5.921785 5.037267 4.562380 3.631135 4.168804 6.035006 6.071941 1.394702 4.812940 0.000000 4.031900 2.454206 5.179454 3.219101 3.699033 4.697668 5.023319 4.353660 2.880227 4.534609 5.458948 6.416674 1.393544 3.941381 2.423920 0.000000 8.249936 4.381470 4.321589 2.090575 1.319704 1.363116 5.627109 4.340966 3.483312 6.381821 5.573986 6.703399 4.871433 2.105459 6.176921 4.513487 0.000000 2.734054 3.632547 6.630056 5.473680 6.309455 6.839118 6.265806 5.866633 4.803899 5.261636 7.135699 7.355384 2.410561 5.866127 1.389413 2.801249 7.024382 0.000000 2.731252 3.704485 6.553248 4.564726 4.911527 5.816265 6.254700 5.707437 4.265653 5.554038 6.655198 7.643333 2.406747 5.179336 2.789626 1.395700 5.621409 2.423892 0.000000 1.767281 4.144431 7.160874 5.518423 6.081933 6.780847 6.776807 6.332398 5.041501 5.851998 7.390508 8.040239 2.763443 6.006434 2.398658 2.406431 6.773341 1.392868 1.388374 0.000000 6.532691 2.084581 3.223536 2.050423 2.489690 4.199831 2.747346 2.198944 1.089678 2.898638 2.886565 4.235426 2.596489 3.337611 3.864860 2.671849 3.740955 4.852810 3.967830 4.877145 0.000000 6.557750 2.740109 4.004396 4.110043 4.774976 6.285182 2.207380 2.827996 2.694930 1.092404 2.776607 3.492652 3.083237 5.200686 3.660749 3.675517 6.002688 4.611016 4.619390 5.007410 2.299483 0.000000 8.028385 4.114959 4.454078 5.441417 6.126844 7.569381 2.156526 3.468555 4.026524 1.093410 2.759845 2.728428 4.677009 6.450268 5.007352 5.419195 7.333547 5.976509 6.322962 6.556624 3.794069 1.762207 0.000000 7.218512 2.841378 3.670624 4.656278 5.656526 6.666151 2.190278 2.809886 3.248831 1.092332 3.491862 2.784704 3.512999 5.416582 3.658382 4.593467 6.717964 4.811321 5.554092 5.632609 3.433418 1.770510 1.771384 0.000000 8.313912 4.000547 3.737890 3.815123 3.856049 5.786984 2.209652 2.753193 2.931156 2.775269 1.093032 3.491722 4.664386 5.073533 5.723264 4.782092 5.107845 6.699961 5.915013 6.766637 2.275710 2.576152 3.109181 3.785949 0.000000 9.498060 5.036163 4.228278 5.232141 5.457243 7.174875 2.163643 3.416015 4.191829 2.759633 1.093570 2.732424 5.830502 6.357558 6.648107 6.215190 6.638356 7.684093 7.311602 7.964485 3.783406 3.105610 2.539995 3.767561 1.766279 0.000000 9.816632 4.745993 3.173191 4.228458 4.331467 5.873375 2.196905 2.693519 3.591549 3.490382 1.093286 2.779617 5.757133 5.226193 6.795211 6.086295 5.342508 7.947848 7.351646 8.175887 3.419317 3.789346 3.765487 4.349229 1.774677 1.772480 0.000000 10.155375 5.146948 3.842077 5.904960 6.605568 7.719994 2.159950 3.446808 4.760616 2.736203 2.769160 1.093096 6.186685 6.675362 6.654014 7.052381 7.617985 7.857995 8.198155 8.542505 4.885233 3.740555 2.486705 3.098798 3.766337 2.526243 3.142363 0.000000 9.617459 4.240905 2.837969 5.196464 6.176160 6.826322 2.180973 2.764332 4.144631 2.785267 3.486252 1.093393 5.423235 5.677807 5.782095 6.502118 7.022298 7.095373 7.694693 7.938299 4.643716 3.805705 3.101247 2.602282 4.352299 3.749147 3.780336 1.772198 0.000000 10.515697 4.907976 2.638172 5.078835 5.751411 6.567754 2.184634 2.748839 4.281549 3.484620 2.756625 1.091955 6.169608 5.648744 6.851796 6.995394 6.559821 8.171042 8.293592 8.799203 4.649847 4.353543 3.728537 3.800022 3.781878 3.058925 2.564667 1.771186 1.769343 0.000000 7.665925 2.839003 2.999424 2.134873 3.244006 2.154701 4.854099 3.360574 2.861291 5.403816 5.665402 5.579396 3.683510 1.077857 4.537104 4.228561 3.163224 5.657399 5.417632 6.019587 3.842330 5.340716 6.481403 5.217661 5.600727 6.702629 5.674978 6.628234 5.392259 5.625147 0.000000 4.888569 2.530598 5.100623 4.798922 5.953261 6.290323 4.902388 4.500774 3.909751 4.025010 6.109063 5.698377 2.144204 5.077788 1.083297 3.397950 6.685563 2.154720 3.872779 3.388567 4.320549 3.793327 4.829832 3.268762 5.988466 6.674285 6.858215 6.271689 5.236786 6.511565 4.609188 0.000000 4.869688 2.751817 4.965133 2.660654 2.802085 4.091339 4.930922 4.172790 2.631898 4.721189 5.113479 6.384296 2.169395 3.535773 3.414098 1.081811 3.660398 3.882749 2.138490 3.379241 2.266300 3.864856 5.607361 4.977960 4.337210 5.941131 5.609780 7.051533 6.613393 6.829652 4.086120 4.302871 0.000000 8.869365 5.414478 5.271334 3.132308 2.099832 2.155419 6.506141 5.299173 4.469835 7.295319 6.265125 7.582543 5.812405 3.146555 7.129947 5.287058 1.079398 7.886765 6.273972 7.501160 4.582355 6.873651 8.200027 7.704839 5.736278 7.293225 5.946954 8.460654 7.974689 7.370737 4.175905 7.698532 4.348674 0.000000 2.875776 4.493002 7.403558 6.461975 7.356880 7.781335 6.993231 6.679847 5.745422 5.886858 7.956064 7.958028 3.393859 6.777514 2.148940 3.883939 8.047322 1.082693 3.404573 2.156330 5.839987 5.335647 6.510687 5.306752 7.590336 8.435228 8.802753 8.403606 7.595909 8.825734 6.457345 2.488465 4.965404 8.925036 0.000000 2.872056 4.595428 7.280598 5.054900 5.126795 6.126101 6.978183 6.431179 4.934804 6.349225 7.183114 8.427843 3.388680 5.694973 3.872293 2.149719 5.766255 3.404919 1.082680 2.151756 4.503034 5.352991 7.072180 6.469549 6.332573 7.830565 7.832814 8.964730 8.570097 9.027887 6.077240 4.955447 2.454688 6.253211 4.298918 0.000000 C14H16ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480417 0.1833515 0.1455903 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= 544 RedAO= T EigKep= 2.19D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.14D-07 NBFU= 542 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= 560 559 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.32071688279 -1318.32071688277 0.000000000014 -1318.32071688 2 1.313623973342e+03 -6.430088495295e+03 2.128718268484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 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. PT729.300S Sun Aug 15 19:30:42 2021 GINC-FLEROVIO PAULAPLA 15-Aug-2021 0 Wavefunction triadimefon CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3207169 RMSD=8.290e-09 Dipole=-0.2528016,-1.9844902,1.0541439 Quadrupole=-6.3635737,1.042454,5.3211197,8.3607141,-8.2416768,7.1244394 PG=C01 [X(C14H16Cl1N3O2)] 0 5.2572400775 -0.9894499808 0.6786421046 0 -0.4475280334 -0.3271302551 -0.7213946157 0 -3.3970491978 0.2397773835 -1.135861802 0 -1.3411925362 1.7613660246 -0.0952488544 0 -1.4536779631 2.6258346818 0.9510618101 0 -1.3441854878 3.7464417652 -1.0074046745 0 -3.1787502051 -1.5530917936 0.4740914976 0 -2.7410667959 -0.2970423253 -0.272138478 0 -1.369476045 0.3260876599 0.1216425113 0 -2.0130364138 -2.5497841267 0.6347560809 0 -3.6610332269 -1.0852177999 1.8711304797 0 -4.339108091 -2.2157137945 -0.279680349 0 0.8767799595 -0.4235935497 -0.3306986176 0 -1.2865532421 2.4473980128 -1.2539037532 0 1.628657181 -1.375042451 -1.0196255246 0 1.4599704959 0.3657485059 0.6586406785 0 -1.4514188606 3.800914046 0.3503945923 0 2.9730849177 -1.5497385073 -0.7155462806 0 2.8089494357 0.1859970236 0.9683584445 0 3.5495385508 -0.7667852047 0.281833956 0 -1.1533124636 0.1647158739 1.1774031935 0 -1.1783543787 -2.1344757918 1.2041166801 0 -2.3758931951 -3.4269766021 1.1773545719 0 -1.6352283935 -2.8793934481 -0.3357114357 0 -2.8563159484 -0.6347424158 2.4578335667 0 -4.0293074445 -1.9548133011 2.4225584488 0 -4.4764258172 -0.3618201035 1.786836744 0 -4.6667970106 -3.1047231796 0.2654267931 0 -4.0323504062 -2.5222313671 -1.2834006608 0 -5.1909159223 -1.539398818 -0.3765701244 0 -1.1960529315 1.9681777929 -2.2151180339 0 1.1515414782 -1.9749818384 -1.7851097378 0 0.8999124833 1.1240061811 1.189391201 0 -1.5229139539 4.7240247697 0.9052424083 0 3.5599171356 -2.2903573079 -1.244069471 0 3.2703374679 0.7949010217 1.7355308907 Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/octanol/CONF8/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 triadimefon CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 16 14 14 14 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 1 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 14.2400000 5.6000000 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 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 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 564 A 544 A 544 865 564 77 77 1669.4677568309 36 36 36 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 -0.0403013464 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.911273 0.000000 8.927494 3.031970 0.000000 7.190633 2.356377 2.761278 0.000000 7.627642 3.539696 3.718227 1.361883 0.000000 8.297605 4.180883 4.065396 2.184620 2.259057 0.000000 8.457273 3.223623 2.419501 3.832284 4.546075 5.800475 0.000000 8.084326 2.337318 1.210168 2.495593 3.420058 4.340698 1.525151 0.000000 6.778957 1.409749 2.387429 1.451849 2.446194 3.601973 2.632301 1.557118 0.000000 7.435959 3.038116 3.582211 4.423833 5.215358 6.541140 1.542108 2.535218 2.991336 0.000000 8.998155 4.197916 3.296559 4.165495 4.414845 6.082654 1.550233 2.461942 3.209942 2.527740 0.000000 9.721728 4.348132 2.765856 4.983842 5.768971 6.711665 1.534168 2.497017 3.929444 2.521588 2.522656 0.000000 4.530717 1.384103 4.399314 3.122321 4.046351 4.772820 4.286115 3.620533 2.410871 3.715350 5.086998 5.515413 0.000000 7.639888 2.947123 3.056422 1.347630 2.218478 1.323479 4.750821 3.257518 2.529617 5.391349 5.280470 5.657898 3.711457 0.000000 4.024849 2.344698 5.280045 4.417187 5.421385 5.921785 5.037267 4.562380 3.631135 4.168804 6.035006 6.071941 1.394702 4.812940 0.000000 4.031900 2.454206 5.179454 3.219101 3.699033 4.697668 5.023319 4.353660 2.880227 4.534609 5.458948 6.416674 1.393544 3.941381 2.423920 0.000000 8.249936 4.381470 4.321589 2.090575 1.319704 1.363116 5.627109 4.340966 3.483312 6.381821 5.573986 6.703399 4.871433 2.105459 6.176921 4.513487 0.000000 2.734054 3.632547 6.630056 5.473680 6.309455 6.839118 6.265806 5.866633 4.803899 5.261636 7.135699 7.355384 2.410561 5.866127 1.389413 2.801249 7.024382 0.000000 2.731252 3.704485 6.553248 4.564726 4.911527 5.816265 6.254700 5.707437 4.265653 5.554038 6.655198 7.643333 2.406747 5.179336 2.789626 1.395700 5.621409 2.423892 0.000000 1.767281 4.144431 7.160874 5.518423 6.081933 6.780847 6.776807 6.332398 5.041501 5.851998 7.390508 8.040239 2.763443 6.006434 2.398658 2.406431 6.773341 1.392868 1.388374 0.000000 6.532691 2.084581 3.223536 2.050423 2.489690 4.199831 2.747346 2.198944 1.089678 2.898638 2.886565 4.235426 2.596489 3.337611 3.864860 2.671849 3.740955 4.852810 3.967830 4.877145 0.000000 6.557750 2.740109 4.004396 4.110043 4.774976 6.285182 2.207380 2.827996 2.694930 1.092404 2.776607 3.492652 3.083237 5.200686 3.660749 3.675517 6.002688 4.611016 4.619390 5.007410 2.299483 0.000000 8.028385 4.114959 4.454078 5.441417 6.126844 7.569381 2.156526 3.468555 4.026524 1.093410 2.759845 2.728428 4.677009 6.450268 5.007352 5.419195 7.333547 5.976509 6.322962 6.556624 3.794069 1.762207 0.000000 7.218512 2.841378 3.670624 4.656278 5.656526 6.666151 2.190278 2.809886 3.248831 1.092332 3.491862 2.784704 3.512999 5.416582 3.658382 4.593467 6.717964 4.811321 5.554092 5.632609 3.433418 1.770510 1.771384 0.000000 8.313912 4.000547 3.737890 3.815123 3.856049 5.786984 2.209652 2.753193 2.931156 2.775269 1.093032 3.491722 4.664386 5.073533 5.723264 4.782092 5.107845 6.699961 5.915013 6.766637 2.275710 2.576152 3.109181 3.785949 0.000000 9.498060 5.036163 4.228278 5.232141 5.457243 7.174875 2.163643 3.416015 4.191829 2.759633 1.093570 2.732424 5.830502 6.357558 6.648107 6.215190 6.638356 7.684093 7.311602 7.964485 3.783406 3.105610 2.539995 3.767561 1.766279 0.000000 9.816632 4.745993 3.173191 4.228458 4.331467 5.873375 2.196905 2.693519 3.591549 3.490382 1.093286 2.779617 5.757133 5.226193 6.795211 6.086295 5.342508 7.947848 7.351646 8.175887 3.419317 3.789346 3.765487 4.349229 1.774677 1.772480 0.000000 10.155375 5.146948 3.842077 5.904960 6.605568 7.719994 2.159950 3.446808 4.760616 2.736203 2.769160 1.093096 6.186685 6.675362 6.654014 7.052381 7.617985 7.857995 8.198155 8.542505 4.885233 3.740555 2.486705 3.098798 3.766337 2.526243 3.142363 0.000000 9.617459 4.240905 2.837969 5.196464 6.176160 6.826322 2.180973 2.764332 4.144631 2.785267 3.486252 1.093393 5.423235 5.677807 5.782095 6.502118 7.022298 7.095373 7.694693 7.938299 4.643716 3.805705 3.101247 2.602282 4.352299 3.749147 3.780336 1.772198 0.000000 10.515697 4.907976 2.638172 5.078835 5.751411 6.567754 2.184634 2.748839 4.281549 3.484620 2.756625 1.091955 6.169608 5.648744 6.851796 6.995394 6.559821 8.171042 8.293592 8.799203 4.649847 4.353543 3.728537 3.800022 3.781878 3.058925 2.564667 1.771186 1.769343 0.000000 7.665925 2.839003 2.999424 2.134873 3.244006 2.154701 4.854099 3.360574 2.861291 5.403816 5.665402 5.579396 3.683510 1.077857 4.537104 4.228561 3.163224 5.657399 5.417632 6.019587 3.842330 5.340716 6.481403 5.217661 5.600727 6.702629 5.674978 6.628234 5.392259 5.625147 0.000000 4.888569 2.530598 5.100623 4.798922 5.953261 6.290323 4.902388 4.500774 3.909751 4.025010 6.109063 5.698377 2.144204 5.077788 1.083297 3.397950 6.685563 2.154720 3.872779 3.388567 4.320549 3.793327 4.829832 3.268762 5.988466 6.674285 6.858215 6.271689 5.236786 6.511565 4.609188 0.000000 4.869688 2.751817 4.965133 2.660654 2.802085 4.091339 4.930922 4.172790 2.631898 4.721189 5.113479 6.384296 2.169395 3.535773 3.414098 1.081811 3.660398 3.882749 2.138490 3.379241 2.266300 3.864856 5.607361 4.977960 4.337210 5.941131 5.609780 7.051533 6.613393 6.829652 4.086120 4.302871 0.000000 8.869365 5.414478 5.271334 3.132308 2.099832 2.155419 6.506141 5.299173 4.469835 7.295319 6.265125 7.582543 5.812405 3.146555 7.129947 5.287058 1.079398 7.886765 6.273972 7.501160 4.582355 6.873651 8.200027 7.704839 5.736278 7.293225 5.946954 8.460654 7.974689 7.370737 4.175905 7.698532 4.348674 0.000000 2.875776 4.493002 7.403558 6.461975 7.356880 7.781335 6.993231 6.679847 5.745422 5.886858 7.956064 7.958028 3.393859 6.777514 2.148940 3.883939 8.047322 1.082693 3.404573 2.156330 5.839987 5.335647 6.510687 5.306752 7.590336 8.435228 8.802753 8.403606 7.595909 8.825734 6.457345 2.488465 4.965404 8.925036 0.000000 2.872056 4.595428 7.280598 5.054900 5.126795 6.126101 6.978183 6.431179 4.934804 6.349225 7.183114 8.427843 3.388680 5.694973 3.872293 2.149719 5.766255 3.404919 1.082680 2.151756 4.503034 5.352991 7.072180 6.469549 6.332573 7.830565 7.832814 8.964730 8.570097 9.027887 6.077240 4.955447 2.454688 6.253211 4.298918 0.000000 C14H16ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480417 0.1833515 0.1455903 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= 544 RedAO= T EigKep= 2.19D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.14D-07 NBFU= 542 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= 560 559 560 560 560 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.32071688279 -1318.32071688267 0.000000000122 -1318.32071688 2 1.313623973342e+03 -6.430088495295e+03 2.128718268484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679850315 LenY= 3679531655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1998 295.21 0.0085 0.000 75 78 0.23794 76 78 0.52719 77 78 -0.37472 -1318.16637550 2 Singlet-A 4.5328 273.53 0.0379 0.000 75 78 0.13665 76 78 0.33907 77 78 0.59383 3 Singlet-A 4.9253 251.73 0.0314 0.000 75 78 -0.12926 75 80 0.21639 76 80 -0.11443 77 79 0.64028 4 Singlet-A 5.3662 231.05 0.0046 0.000 74 78 0.55858 75 78 0.34521 76 78 -0.22768 5 Singlet-A 5.4853 226.03 0.0110 0.000 74 78 -0.41356 75 78 0.51751 76 78 -0.18135 6 Singlet-A 5.5309 224.17 0.0190 0.000 77 80 -0.22457 77 81 0.65505 7 Singlet-A 5.5901 221.79 0.2119 0.000 75 79 -0.21211 76 79 0.12056 77 80 0.60161 77 81 0.22599 8 Singlet-A 5.7621 215.17 0.0005 0.000 77 82 0.51364 77 83 -0.44020 77 84 -0.13905 9 Singlet-A 5.8562 211.72 0.0021 0.000 73 78 0.66778 73 81 -0.19064 10 Singlet-A 5.9607 208.00 0.0244 0.000 75 79 0.24244 76 79 0.64944 PT18151.900S Sun Aug 15 19:49:43 2021 GINC-FLEROVIO PAULAPLA 15-Aug-2021 0 Electronic spectrum triadimefon CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3207169 RMSD=8.275e-09 PG=C01 [X(C14H16Cl1N3O2)] 0 5.2572400775 -0.9894499808 0.6786421046 0 -0.4475280334 -0.3271302551 -0.7213946157 0 -3.3970491978 0.2397773835 -1.135861802 0 -1.3411925362 1.7613660246 -0.0952488544 0 -1.4536779631 2.6258346818 0.9510618101 0 -1.3441854878 3.7464417652 -1.0074046745 0 -3.1787502051 -1.5530917936 0.4740914976 0 -2.7410667959 -0.2970423253 -0.272138478 0 -1.369476045 0.3260876599 0.1216425113 0 -2.0130364138 -2.5497841267 0.6347560809 0 -3.6610332269 -1.0852177999 1.8711304797 0 -4.339108091 -2.2157137945 -0.279680349 0 0.8767799595 -0.4235935497 -0.3306986176 0 -1.2865532421 2.4473980128 -1.2539037532 0 1.628657181 -1.375042451 -1.0196255246 0 1.4599704959 0.3657485059 0.6586406785 0 -1.4514188606 3.800914046 0.3503945923 0 2.9730849177 -1.5497385073 -0.7155462806 0 2.8089494357 0.1859970236 0.9683584445 0 3.5495385508 -0.7667852047 0.281833956 0 -1.1533124636 0.1647158739 1.1774031935 0 -1.1783543787 -2.1344757918 1.2041166801 0 -2.3758931951 -3.4269766021 1.1773545719 0 -1.6352283935 -2.8793934481 -0.3357114357 0 -2.8563159484 -0.6347424158 2.4578335667 0 -4.0293074445 -1.9548133011 2.4225584488 0 -4.4764258172 -0.3618201035 1.786836744 0 -4.6667970106 -3.1047231796 0.2654267931 0 -4.0323504062 -2.5222313671 -1.2834006608 0 -5.1909159223 -1.539398818 -0.3765701244 0 -1.1960529315 1.9681777929 -2.2151180339 0 1.1515414782 -1.9749818384 -1.7851097378 0 0.8999124833 1.1240061811 1.189391201 0 -1.5229139539 4.7240247697 0.9052424083 0 3.5599171356 -2.2903573079 -1.244069471 0 3.2703374679 0.7949010217 1.7355308907 Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/octanol/CONF8/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 triadimefon CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 16 16 14 14 14 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 1 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 14.2400000 5.6000000 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 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 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 1052 A 932 A 932 1353 1052 77 77 1669.4677568309 36 36 36 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 -0.0403013464 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.911273 0.000000 8.927494 3.031970 0.000000 7.190633 2.356377 2.761278 0.000000 7.627642 3.539696 3.718227 1.361883 0.000000 8.297605 4.180883 4.065396 2.184620 2.259057 0.000000 8.457273 3.223623 2.419501 3.832284 4.546075 5.800475 0.000000 8.084326 2.337318 1.210168 2.495593 3.420058 4.340698 1.525151 0.000000 6.778957 1.409749 2.387429 1.451849 2.446194 3.601973 2.632301 1.557118 0.000000 7.435959 3.038116 3.582211 4.423833 5.215358 6.541140 1.542108 2.535218 2.991336 0.000000 8.998155 4.197916 3.296559 4.165495 4.414845 6.082654 1.550233 2.461942 3.209942 2.527740 0.000000 9.721728 4.348132 2.765856 4.983842 5.768971 6.711665 1.534168 2.497017 3.929444 2.521588 2.522656 0.000000 4.530717 1.384103 4.399314 3.122321 4.046351 4.772820 4.286115 3.620533 2.410871 3.715350 5.086998 5.515413 0.000000 7.639888 2.947123 3.056422 1.347630 2.218478 1.323479 4.750821 3.257518 2.529617 5.391349 5.280470 5.657898 3.711457 0.000000 4.024849 2.344698 5.280045 4.417187 5.421385 5.921785 5.037267 4.562380 3.631135 4.168804 6.035006 6.071941 1.394702 4.812940 0.000000 4.031900 2.454206 5.179454 3.219101 3.699033 4.697668 5.023319 4.353660 2.880227 4.534609 5.458948 6.416674 1.393544 3.941381 2.423920 0.000000 8.249936 4.381470 4.321589 2.090575 1.319704 1.363116 5.627109 4.340966 3.483312 6.381821 5.573986 6.703399 4.871433 2.105459 6.176921 4.513487 0.000000 2.734054 3.632547 6.630056 5.473680 6.309455 6.839118 6.265806 5.866633 4.803899 5.261636 7.135699 7.355384 2.410561 5.866127 1.389413 2.801249 7.024382 0.000000 2.731252 3.704485 6.553248 4.564726 4.911527 5.816265 6.254700 5.707437 4.265653 5.554038 6.655198 7.643333 2.406747 5.179336 2.789626 1.395700 5.621409 2.423892 0.000000 1.767281 4.144431 7.160874 5.518423 6.081933 6.780847 6.776807 6.332398 5.041501 5.851998 7.390508 8.040239 2.763443 6.006434 2.398658 2.406431 6.773341 1.392868 1.388374 0.000000 6.532691 2.084581 3.223536 2.050423 2.489690 4.199831 2.747346 2.198944 1.089678 2.898638 2.886565 4.235426 2.596489 3.337611 3.864860 2.671849 3.740955 4.852810 3.967830 4.877145 0.000000 6.557750 2.740109 4.004396 4.110043 4.774976 6.285182 2.207380 2.827996 2.694930 1.092404 2.776607 3.492652 3.083237 5.200686 3.660749 3.675517 6.002688 4.611016 4.619390 5.007410 2.299483 0.000000 8.028385 4.114959 4.454078 5.441417 6.126844 7.569381 2.156526 3.468555 4.026524 1.093410 2.759845 2.728428 4.677009 6.450268 5.007352 5.419195 7.333547 5.976509 6.322962 6.556624 3.794069 1.762207 0.000000 7.218512 2.841378 3.670624 4.656278 5.656526 6.666151 2.190278 2.809886 3.248831 1.092332 3.491862 2.784704 3.512999 5.416582 3.658382 4.593467 6.717964 4.811321 5.554092 5.632609 3.433418 1.770510 1.771384 0.000000 8.313912 4.000547 3.737890 3.815123 3.856049 5.786984 2.209652 2.753193 2.931156 2.775269 1.093032 3.491722 4.664386 5.073533 5.723264 4.782092 5.107845 6.699961 5.915013 6.766637 2.275710 2.576152 3.109181 3.785949 0.000000 9.498060 5.036163 4.228278 5.232141 5.457243 7.174875 2.163643 3.416015 4.191829 2.759633 1.093570 2.732424 5.830502 6.357558 6.648107 6.215190 6.638356 7.684093 7.311602 7.964485 3.783406 3.105610 2.539995 3.767561 1.766279 0.000000 9.816632 4.745993 3.173191 4.228458 4.331467 5.873375 2.196905 2.693519 3.591549 3.490382 1.093286 2.779617 5.757133 5.226193 6.795211 6.086295 5.342508 7.947848 7.351646 8.175887 3.419317 3.789346 3.765487 4.349229 1.774677 1.772480 0.000000 10.155375 5.146948 3.842077 5.904960 6.605568 7.719994 2.159950 3.446808 4.760616 2.736203 2.769160 1.093096 6.186685 6.675362 6.654014 7.052381 7.617985 7.857995 8.198155 8.542505 4.885233 3.740555 2.486705 3.098798 3.766337 2.526243 3.142363 0.000000 9.617459 4.240905 2.837969 5.196464 6.176160 6.826322 2.180973 2.764332 4.144631 2.785267 3.486252 1.093393 5.423235 5.677807 5.782095 6.502118 7.022298 7.095373 7.694693 7.938299 4.643716 3.805705 3.101247 2.602282 4.352299 3.749147 3.780336 1.772198 0.000000 10.515697 4.907976 2.638172 5.078835 5.751411 6.567754 2.184634 2.748839 4.281549 3.484620 2.756625 1.091955 6.169608 5.648744 6.851796 6.995394 6.559821 8.171042 8.293592 8.799203 4.649847 4.353543 3.728537 3.800022 3.781878 3.058925 2.564667 1.771186 1.769343 0.000000 7.665925 2.839003 2.999424 2.134873 3.244006 2.154701 4.854099 3.360574 2.861291 5.403816 5.665402 5.579396 3.683510 1.077857 4.537104 4.228561 3.163224 5.657399 5.417632 6.019587 3.842330 5.340716 6.481403 5.217661 5.600727 6.702629 5.674978 6.628234 5.392259 5.625147 0.000000 4.888569 2.530598 5.100623 4.798922 5.953261 6.290323 4.902388 4.500774 3.909751 4.025010 6.109063 5.698377 2.144204 5.077788 1.083297 3.397950 6.685563 2.154720 3.872779 3.388567 4.320549 3.793327 4.829832 3.268762 5.988466 6.674285 6.858215 6.271689 5.236786 6.511565 4.609188 0.000000 4.869688 2.751817 4.965133 2.660654 2.802085 4.091339 4.930922 4.172790 2.631898 4.721189 5.113479 6.384296 2.169395 3.535773 3.414098 1.081811 3.660398 3.882749 2.138490 3.379241 2.266300 3.864856 5.607361 4.977960 4.337210 5.941131 5.609780 7.051533 6.613393 6.829652 4.086120 4.302871 0.000000 8.869365 5.414478 5.271334 3.132308 2.099832 2.155419 6.506141 5.299173 4.469835 7.295319 6.265125 7.582543 5.812405 3.146555 7.129947 5.287058 1.079398 7.886765 6.273972 7.501160 4.582355 6.873651 8.200027 7.704839 5.736278 7.293225 5.946954 8.460654 7.974689 7.370737 4.175905 7.698532 4.348674 0.000000 2.875776 4.493002 7.403558 6.461975 7.356880 7.781335 6.993231 6.679847 5.745422 5.886858 7.956064 7.958028 3.393859 6.777514 2.148940 3.883939 8.047322 1.082693 3.404573 2.156330 5.839987 5.335647 6.510687 5.306752 7.590336 8.435228 8.802753 8.403606 7.595909 8.825734 6.457345 2.488465 4.965404 8.925036 0.000000 2.872056 4.595428 7.280598 5.054900 5.126795 6.126101 6.978183 6.431179 4.934804 6.349225 7.183114 8.427843 3.388680 5.694973 3.872293 2.149719 5.766255 3.404919 1.082680 2.151756 4.503034 5.352991 7.072180 6.469549 6.332573 7.830565 7.832814 8.964730 8.570097 9.027887 6.077240 4.955447 2.454688 6.253211 4.298918 0.000000 C14H16ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480417 0.1833515 0.1455903 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= 932 RedAO= T EigKep= 1.06D-06 NBF= 932 NBsUse= 930 1.00D-06 EigRej= 6.04D-07 NBFU= 930 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= 1036 1036 1036 1036 1036 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1318.32521929229 -1318.38398432953 -0.058765037241 -1318.38397151827 0.000012811259 -1318.38429056291 -0.000319044645 -1318.38433391331 -0.000043350393 -1318.38433756159 -0.000003648282 -1318.38433802717 -0.000000465586 -1318.38433806018 -0.000000033010 -1318.38433806553 -0.000000005344 -1318.38433806590 -0.000000000368 -1318.38433806595 -0.000000000051 -1318.38433806568 0.000000000272 -1318.38433807 12 1.313338782064e+03 -6.430198087580e+03 2.129049430864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678261899 LenY= 3677154143 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. PT19062S Sun Aug 15 20:09:38 2021 GINC-FLEROVIO PAULAPLA 15-Aug-2021 0 Single Point triadimefon CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3843381 RMSD=4.328e-09 Dipole=-0.2790351,-1.9668392,1.0134618 Quadrupole=-6.5451785,1.1013362,5.4438423,8.3641974,-8.1931731,6.9454105 PG=C01 [X(C14H16Cl1N3O2)] 0 5.2572400775 -0.9894499808 0.6786421046 0 -0.4475280334 -0.3271302551 -0.7213946157 0 -3.3970491978 0.2397773835 -1.135861802 0 -1.3411925362 1.7613660246 -0.0952488544 0 -1.4536779631 2.6258346818 0.9510618101 0 -1.3441854878 3.7464417652 -1.0074046745 0 -3.1787502051 -1.5530917936 0.4740914976 0 -2.7410667959 -0.2970423253 -0.272138478 0 -1.369476045 0.3260876599 0.1216425113 0 -2.0130364138 -2.5497841267 0.6347560809 0 -3.6610332269 -1.0852177999 1.8711304797 0 -4.339108091 -2.2157137945 -0.279680349 0 0.8767799595 -0.4235935497 -0.3306986176 0 -1.2865532421 2.4473980128 -1.2539037532 0 1.628657181 -1.375042451 -1.0196255246 0 1.4599704959 0.3657485059 0.6586406785 0 -1.4514188606 3.800914046 0.3503945923 0 2.9730849177 -1.5497385073 -0.7155462806 0 2.8089494357 0.1859970236 0.9683584445 0 3.5495385508 -0.7667852047 0.281833956 0 -1.1533124636 0.1647158739 1.1774031935 0 -1.1783543787 -2.1344757918 1.2041166801 0 -2.3758931951 -3.4269766021 1.1773545719 0 -1.6352283935 -2.8793934481 -0.3357114357 0 -2.8563159484 -0.6347424158 2.4578335667 0 -4.0293074445 -1.9548133011 2.4225584488 0 -4.4764258172 -0.3618201035 1.786836744 0 -4.6667970106 -3.1047231796 0.2654267931 0 -4.0323504062 -2.5222313671 -1.2834006608 0 -5.1909159223 -1.539398818 -0.3765701244 0 -1.1960529315 1.9681777929 -2.2151180339 0 1.1515414782 -1.9749818384 -1.7851097378 0 0.8999124833 1.1240061811 1.189391201 0 -1.5229139539 4.7240247697 0.9052424083 0 3.5599171356 -2.2903573079 -1.244069471 0 3.2703374679 0.7949010217 1.7355308907