Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization triadimefon CONF10 octanol EM64L-G16RevC.01 16-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-2612513/Gau-12623.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2612513/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimefon/octanol/CONF10/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triadimefon CONF10 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 1.7323 1.3842 1.3617 1.2018 1.3373 1.4493 1.3412 1.3069 1.3077 1.35 1.5236 1.5311 1.5293 1.5385 1.5462 1.0936 1.0894 1.0914 1.0908 1.0918 1.0909 1.0906 1.0907 1.0915 1.0909 1.392 1.3885 1.0792 1.3814 1.0825 1.3897 1.0814 1.0786 1.388 1.0815 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 19 120.3963 121.8208 109.9821 128.1938 102.6061 103.0517 108.2434 112.8557 107.744 109.2873 109.0149 109.6166 122.5211 118.2977 119.1531 111.0925 106.5036 112.6977 109.2073 106.8423 110.4962 112.3678 111.7161 109.4216 108.0511 107.5651 107.5189 112.1445 109.1182 113.137 107.1569 108.3195 106.6542 112.8093 109.1616 111.7721 106.9281 108.3114 107.6192 114.9004 125.0484 120.0512 109.6288 123.6386 126.7319 120.3202 119.5956 120.0839 119.5197 122.539 117.9398 114.7304 121.909 123.36 119.4625 119.7541 120.7834 120.0872 119.2917 120.6204 119.6206 119.8209 120.5583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74.5191 -166.6619 -45.345 177.7539 -2.1721 179.6129 0.2278 -126.3502 116.469 -3.0601 52.9145 -64.2663 176.2046 -0.0885 179.6436 -179.4237 0.3084 -0.3003 179.9458 -0.0891 -179.8107 0.2524 -179.9977 33.0125 -148.9504 154.1007 -27.8621 -84.741 93.2962 -60.8832 60.7561 179.7023 175.8433 -62.5175 56.4288 56.0538 177.693 -63.3608 -57.7485 -176.3125 65.1344 62.7446 -55.8195 -174.3726 -177.8371 63.5988 -54.9543 -67.6996 173.5801 54.6434 175.0465 56.3261 -62.6106 55.4609 -63.2594 177.8039 -13.3483 106.6969 -136.0592 168.5314 -71.4235 45.8205 -179.6599 0.135 0.2701 -179.9351 179.5513 -0.8907 -0.3711 179.1869 -0.0565 179.8968 -179.8504 0.1029 0.2622 179.9741 -179.316 0.3958 -179.9043 -0.0533 0.143 179.9939 179.8004 -0.0503 0.0924 -179.7583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1683.3739669344 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= 1.03D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 7.14D-07 NBFU= 543 Berny optimization. local minimum Step number 12 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00283 0.00359 0.00398 0.00765 0.00908 0.01500 0.01759 0.02219 0.02223 0.02235 0.02257 0.02263 0.02274 0.02285 0.02293 0.02307 0.02404 0.02618 0.02632 0.02783 0.03333 0.03430 0.04992 0.05279 0.05324 0.05468 0.05584 0.05699 0.05708 0.05781 0.06192 0.07107 0.07641 0.08905 0.14758 0.15042 0.15456 0.15878 0.15976 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16021 0.16041 0.16052 0.16084 0.16217 0.16335 0.19138 0.19775 0.21915 0.22073 0.23138 0.23386 0.24575 0.24851 0.25036 0.25440 0.26478 0.28363 0.28847 0.29332 0.29486 0.29859 0.31988 0.34436 0.34593 0.34643 0.34664 0.34694 0.34702 0.34722 0.34780 0.34829 0.34924 0.35569 0.35707 0.35821 0.35824 0.36109 0.36175 0.38462 0.41016 0.43341 0.43855 0.44605 0.46961 0.47916 0.47961 0.48583 0.49508 0.50436 0.52624 0.55281 0.58944 0.61376 0.67852 1.04091 -5.23068859e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.34069 2.64591 2.60964 2.28510 2.57302 2.76612 2.55273 2.49308 2.49707 2.57858 2.90088 2.90838 2.90953 2.92912 2.94903 2.06106 2.06231 2.06680 2.06546 2.06745 2.06577 2.06291 2.06201 2.06678 2.06562 2.63926 2.63417 2.03879 2.62381 2.04736 2.63886 2.04254 2.03961 2.63289 2.04601 2.62193 2.04607 2.09682 2.12801 1.91616 2.23902 1.78985 1.80183 1.88637 1.96151 1.88118 1.91446 1.90314 1.91601 2.13666 2.07131 2.07502 1.93797 1.87160 1.95720 1.91339 1.86432 1.91967 1.94650 1.94018 1.90601 1.88876 1.89105 1.88985 1.94509 1.89892 1.96388 1.88071 1.89815 1.87396 1.96026 1.89496 1.94001 1.87914 1.89900 1.88818 1.99983 2.18050 2.10285 1.91595 2.14337 2.22386 2.09672 2.07995 2.10651 2.08353 2.12887 2.07075 2.00098 2.12712 2.15508 2.07902 2.09883 2.10533 2.08907 2.08924 2.10485 2.08259 2.08545 2.11514 1.28598 -2.90724 -0.79823 3.08685 -0.05734 -3.13615 0.00249 -2.20637 2.01195 -0.06743 0.93877 -1.12609 3.07771 -0.00000 3.13834 3.13839 -0.00645 -0.00423 -3.14122 -0.00241 -3.14056 0.00429 3.14120 0.47052 -2.69280 2.58560 -0.57772 -1.58408 1.53579 -1.04418 1.06540 -3.13369 3.09498 -1.07863 1.00546 0.99627 3.10585 -1.09325 -0.99570 -3.06698 1.14182 1.10321 -0.96807 -3.04246 -3.08911 1.12279 -0.95160 -1.19277 3.01442 0.93949 3.04667 0.97068 -1.10425 0.94892 -1.12708 3.08118 -0.17989 1.92573 -2.31248 2.98261 -1.19496 0.85001 -3.13668 0.00099 0.00738 -3.13813 3.13432 -0.01591 -0.01001 3.12294 -0.00150 3.13881 -3.13912 0.00120 0.00682 -3.14067 -3.12642 0.00928 -3.14000 -0.00165 0.00288 3.14123 3.13731 -0.00104 0.00167 -3.13668 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00006 0.00005 -0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00006 0.00001 0.00002 0.00007 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00008 0.00008 -0.00001 -0.00008 0.00003 0.00002 -0.00001 -0.00009 0.00004 0.00001 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00016 -0.00009 -0.00006 -0.00002 0.00000 -0.00006 -0.00003 -0.00002 0.00003 0.00005 0.00005 -0.00001 -0.00002 -0.00006 0.00005 0.00005 0.00001 -0.00005 -0.00003 -0.00000 0.00004 0.00003 0.00001 0.00005 -0.00003 -0.00003 0.00000 -0.00007 0.00007 0.00001 -0.00001 -0.00000 0.00001 -0.00007 0.00006 -0.00004 0.00002 0.00002 0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00009 0.00012 0.00017 -0.00038 -0.00046 -0.00000 0.00006 0.00043 0.00027 0.00031 0.00036 0.00020 0.00024 -0.00008 0.00001 -0.00001 0.00007 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00003 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0.00007 -0.00003 0.00004 0.00005 0.00003 0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00008 0.00005 0.00003 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00005 0.00033 0.00021 0.00024 -0.00019 -0.00020 0.00007 0.00009 -0.00012 0.00005 -0.00002 -0.00014 0.00003 -0.00004 0.00008 -0.00006 0.00009 -0.00004 -0.00023 0.00002 -0.00020 -0.00006 0.00028 0.00002 0.00008 -0.00009 0.00011 -0.00007 0.00015 -0.00003 0.00011 0.00014 0.00012 0.00006 0.00009 0.00007 0.00008 0.00010 0.00009 -0.00007 -0.00004 -0.00006 -0.00007 -0.00004 -0.00006 -0.00012 -0.00008 -0.00011 -0.00001 -0.00000 0.00000 0.00005 0.00005 0.00006 0.00006 0.00007 0.00007 -0.00002 -0.00012 -0.00006 0.00016 0.00005 0.00011 -0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00006 0.00002 0.00005 0.00003 0.00003 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00003 0.00001 0.00004 -0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00007 -0.00000 -0.00006 0.00001 0.00001 -0.00004 -0.00004 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00010 0.00002 0.00006 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00000 0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00000 -0.00005 0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00003 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00042 0.00032 0.00041 -0.00057 -0.00067 0.00007 0.00015 0.00031 0.00032 0.00030 0.00022 0.00023 0.00020 -0.00000 -0.00006 0.00008 0.00003 -0.00026 0.00001 -0.00015 -0.00009 0.00026 -0.00001 -0.00014 -0.00013 -0.00018 -0.00016 -0.00017 -0.00015 0.00004 0.00004 0.00005 0.00011 0.00010 0.00011 0.00008 0.00008 0.00008 0.00004 0.00005 0.00006 -0.00002 -0.00002 -0.00000 0.00002 0.00002 0.00003 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00007 -0.00007 -0.00005 0.00011 0.00007 0.00007 0.00009 0.00005 0.00005 -0.00008 -0.00006 0.00001 0.00003 0.00007 0.00003 -0.00003 -0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00006 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00002 3.34068 2.64595 2.60966 2.28511 2.57299 2.76611 2.55275 2.49310 2.49705 2.57858 2.90092 2.90839 2.90957 2.92912 2.94899 2.06105 2.06230 2.06679 2.06545 2.06743 2.06576 2.06291 2.06200 2.06677 2.06561 2.63925 2.63418 2.03879 2.62380 2.04736 2.63883 2.04254 2.03960 2.63287 2.04601 2.62193 2.04607 2.09684 2.12807 1.91616 2.23895 1.78986 1.80184 1.88633 1.96147 1.88122 1.91447 1.90316 1.91602 2.13664 2.07135 2.07499 1.93797 1.87164 1.95718 1.91329 1.86434 1.91972 1.94647 1.94016 1.90599 1.88878 1.89108 1.88987 1.94508 1.89890 1.96386 1.88072 1.89819 1.87397 1.96023 1.89494 1.94001 1.87916 1.89903 1.88818 1.99981 2.18052 2.10285 1.91595 2.14332 2.22392 2.09671 2.07995 2.10652 2.08353 2.12884 2.07078 2.00096 2.12712 2.15509 2.07902 2.09885 2.10532 2.08907 2.08926 2.10484 2.08259 2.08545 2.11515 1.28639 -2.90692 -0.79782 3.08628 -0.05800 -3.13607 0.00264 -2.20606 2.01228 -0.06713 0.93899 -1.12586 3.07792 -0.00000 3.13829 3.13847 -0.00642 -0.00449 -3.14121 -0.00255 -3.14065 0.00456 3.14118 0.47038 -2.69292 2.58542 -0.57788 -1.58425 1.53563 -1.04413 1.06544 -3.13365 3.09509 -1.07852 1.00557 0.99635 3.10593 -1.09317 -0.99566 -3.06693 1.14188 1.10319 -0.96809 -3.04246 -3.08910 1.12281 -0.95156 -1.19282 3.01438 0.93946 3.04664 0.97065 -1.10427 0.94885 -1.12714 3.08113 -0.17978 1.92580 -2.31242 2.98270 -1.19490 0.85007 -3.13677 0.00093 0.00739 -3.13810 3.13439 -0.01588 -0.01004 3.12288 -0.00148 3.13883 -3.13912 0.00119 0.00685 -3.14066 -3.12636 0.00932 -3.14001 -0.00167 0.00286 3.14121 3.13730 -0.00104 0.00168 -3.13666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001607 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.393433e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 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 1.7678 1.4002 1.381 1.2092 1.3616 1.4638 1.3508 1.3193 1.3214 1.3645 1.5351 1.539 1.5397 1.55 1.5606 1.0907 1.0913 1.0937 1.093 1.094 1.0932 1.0916 1.0912 1.0937 1.0931 1.3966 1.3939 1.0789 1.3885 1.0834 1.3964 1.0809 1.0793 1.3933 1.0827 1.3875 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 19 120.1388 121.9258 109.7877 128.2863 102.551 103.2372 108.0811 112.3863 107.7837 109.6903 109.042 109.7791 122.4213 118.6773 118.89 111.0377 107.2348 112.1393 109.6291 106.8177 109.9887 111.5262 111.1644 109.2062 108.218 108.3495 108.2802 111.4455 108.8002 112.5223 107.7565 108.7561 107.3701 112.3144 108.5731 111.1546 107.6669 108.8046 108.1848 114.582 124.9334 120.4844 109.7758 122.8058 127.418 120.1329 119.1726 120.6941 119.3777 121.9752 118.6453 114.6477 121.875 123.4768 119.1193 120.254 120.6267 119.6951 119.7048 120.5993 119.3235 119.4877 121.1885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 73.681 -166.5728 -45.7351 176.8635 -3.2853 -179.688 0.1425 -126.4155 115.2765 -3.8634 53.7878 -64.5202 176.34 -0.0002 179.8138 179.8165 -0.3695 -0.2425 -179.9785 -0.1379 -179.941 0.246 179.9773 26.9589 -154.2858 148.144 -33.1008 -90.7612 87.994 -59.827 61.0431 -179.5474 177.3293 -61.8007 57.6088 57.0821 177.9521 -62.6384 -57.0495 -175.7252 65.4212 63.2091 -55.4665 -174.3201 -176.9931 64.3312 -54.5224 -68.3407 172.7136 53.8291 174.5613 55.6157 -63.2688 54.3689 -64.5768 176.5387 -10.3067 110.3364 -132.4955 170.8909 -68.4659 48.7022 -179.7188 0.0568 0.4228 -179.8016 179.5835 -0.9116 -0.5735 178.9314 -0.0861 179.8406 -179.8582 0.0685 0.391 -179.9469 -179.1305 0.5316 -179.9086 -0.0945 0.165 179.9791 179.7545 -0.0593 0.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410661591 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 5.856353 0.000000 8.348210 2.538461 0.000000 6.998900 2.336769 3.247648 0.000000 7.177773 3.425580 4.444126 1.337260 0.000000 7.917068 4.145732 4.807851 2.164992 2.237585 0.000000 9.313310 3.766172 2.394655 3.182722 3.771380 4.744774 0.000000 8.112085 2.350013 1.201780 2.442483 3.463247 4.240132 1.523595 0.000000 6.736458 1.384182 2.365725 1.449344 2.435713 3.575592 2.647105 1.546172 0.000000 10.311409 4.714739 2.772585 4.625062 5.292310 6.174720 1.531069 2.475087 3.859825 0.000000 9.125008 4.220860 3.635932 3.431380 3.521537 5.102607 1.529318 2.543658 2.947238 2.495957 0.000000 10.111810 4.569661 3.140687 3.321191 3.780042 4.171030 1.538527 2.473297 3.425916 2.499241 2.507136 0.000000 4.499117 1.361667 3.887290 3.015433 3.774945 4.601500 4.958730 3.643853 2.382735 5.953545 5.132235 5.765593 0.000000 7.466516 2.974482 3.566278 1.341174 2.193806 1.307710 3.899558 3.110544 2.510611 5.253687 4.475117 3.602841 3.653624 0.000000 3.985554 2.321165 4.556803 4.257853 5.099890 5.610928 6.057794 4.630786 3.611724 6.877408 6.376812 6.880189 1.391971 4.641469 0.000000 3.995637 2.439963 4.891897 3.157831 3.404728 4.610695 5.411773 4.352809 2.860296 6.565358 5.216418 6.169101 1.388463 3.979383 2.408548 0.000000 7.713769 4.282034 5.170915 2.063772 1.306917 1.350009 4.612589 4.331328 3.461332 6.132878 4.552729 4.207506 4.595472 2.080866 5.793023 4.255556 0.000000 2.702626 3.603157 5.928934 5.294070 5.925489 6.471779 7.309089 5.933784 4.782935 8.166921 7.469512 8.134754 2.405690 5.675408 1.381411 2.784677 6.558051 0.000000 2.700597 3.681438 6.193509 4.461277 4.553075 5.630953 6.788057 5.723262 4.246988 7.910533 6.511500 7.548495 2.400105 5.151985 2.770271 1.389686 5.253879 2.405885 0.000000 1.732294 4.124612 6.624432 5.369891 5.690507 6.474129 7.616747 6.386506 5.029982 8.616135 7.520177 8.419519 2.766824 5.885290 2.391862 2.401678 6.319637 1.388002 1.382312 0.000000 6.605876 2.068823 3.158146 2.053031 2.473593 4.188153 2.838274 2.184175 1.093568 4.015688 2.558979 3.826241 2.637676 3.338363 3.951005 2.691893 3.721145 4.951564 4.021515 4.972008 0.000000 10.706023 4.946720 2.604738 4.984639 5.822729 6.346966 2.191023 2.749404 4.279910 1.089442 3.464960 2.735252 6.264944 5.369931 7.051413 7.048042 6.528810 8.396151 8.397986 8.989085 4.668053 0.000000 9.995804 4.651970 2.946810 5.006226 5.695391 6.790411 2.184475 2.739618 3.971556 1.091409 2.777533 3.467876 5.794838 5.780935 6.628804 6.429519 6.681502 7.870269 7.706977 8.341242 3.973232 1.764918 0.000000 11.197250 5.693554 3.832437 5.332970 5.806578 6.747141 2.155126 3.427751 4.712633 1.090765 2.693399 2.751074 6.895732 5.971030 7.886879 7.386318 6.601024 9.150963 8.728286 9.519246 4.741543 1.758948 1.760015 0.000000 8.702047 4.127169 3.810905 3.871206 4.008368 5.782351 2.188512 2.809407 3.045326 2.785373 1.091791 3.477160 4.903583 5.048737 6.082989 4.967079 5.189450 7.107630 6.183163 7.143563 2.398105 3.808420 2.622202 3.080505 0.000000 10.147919 5.302337 4.475599 4.372369 4.311582 5.816531 2.149782 3.473318 4.020975 2.683341 1.090858 2.758477 6.220664 5.322167 7.465738 6.254870 5.217862 8.551621 7.522681 8.569383 3.629067 3.682210 3.062435 2.418917 1.756313 0.000000 8.661132 4.129453 4.071865 2.877656 2.623300 4.405232 2.199745 2.879817 2.773531 3.471005 1.090582 2.749423 4.870792 3.979817 6.210486 4.725048 3.657350 7.209401 5.982126 7.104510 2.300656 4.342634 3.809831 3.688466 1.769147 1.749642 0.000000 9.700749 4.480853 3.621843 2.735313 2.961255 3.256760 2.204003 2.809487 3.276028 3.472512 2.751034 1.090664 5.533903 2.939730 6.723670 5.765114 3.207098 7.896445 7.103752 8.054422 3.667973 3.775670 4.343985 3.733636 3.765168 3.098075 2.542486 0.000000 11.061498 5.590680 4.077693 4.283281 4.526929 4.998183 2.158865 3.422999 4.391622 2.691156 2.758751 1.091455 6.763860 4.595232 7.909800 7.084643 4.909573 9.150943 8.453869 9.384549 4.629638 2.994973 3.716690 2.488986 3.771210 2.560429 3.091398 1.753297 0.000000 10.416356 4.719201 2.939229 3.697209 4.396371 4.297968 2.191414 2.688267 3.808730 2.781340 3.471774 1.090929 5.993420 3.641778 6.961264 6.587501 4.658402 8.269719 7.963237 8.704315 4.440384 2.571050 3.778338 3.161539 4.339967 3.766828 3.761546 1.768424 1.761314 0.000000 7.675396 2.952643 3.205434 2.137027 3.222660 2.136062 4.125339 3.132600 2.845342 5.277130 4.995663 3.842488 3.765531 1.079169 4.499619 4.417573 3.138644 5.623409 5.561572 6.074633 3.855727 5.185775 5.792524 6.088710 5.526725 5.855342 4.697950 3.416081 4.885899 3.585485 0.000000 4.842461 2.517120 4.242760 4.643012 5.673422 5.959807 6.092305 4.596776 3.900627 6.738169 6.638223 6.902708 2.144239 4.869902 1.082506 3.386329 6.324943 2.139928 3.852760 3.375923 4.416776 6.757889 6.479199 7.797360 6.372452 7.711606 6.613993 6.873046 7.946627 6.833562 4.494730 0.000000 4.823940 2.759627 4.917419 2.704237 2.594711 4.189411 4.950280 4.144277 2.623339 6.217305 4.540882 5.634164 2.170852 3.720920 3.404917 1.081434 3.561900 3.865447 2.123449 3.366506 2.215087 6.809372 6.168212 6.926321 4.373534 5.519702 3.903050 5.142805 6.466240 6.192711 4.386451 4.301530 0.000000 8.182626 5.293031 6.211115 3.104123 2.088485 2.141847 5.435650 5.320755 4.448748 6.954484 5.188603 4.936512 5.485620 3.121015 6.680949 4.950187 1.078647 7.322918 5.791649 6.926606 4.557878 7.405608 7.526941 7.311232 5.844085 5.717970 4.199742 3.877982 5.481155 5.455223 4.149121 7.285937 4.168820 0.000000 2.856525 4.456367 6.604784 6.259946 6.957422 7.351218 8.180128 6.756454 5.720847 8.942299 8.427869 9.011326 3.383822 6.535222 2.135568 3.866115 7.539001 1.081454 3.388817 2.152338 5.948127 9.092385 8.605232 9.958522 8.043484 9.511415 8.224121 8.819469 10.043564 9.066064 6.360336 2.460740 4.946887 8.312756 0.000000 2.852588 4.569226 7.024612 4.970384 4.772189 5.990460 7.337446 6.425293 4.910025 8.522887 6.868679 8.051285 3.376930 5.709264 3.851696 2.138064 5.419458 3.388614 1.081442 2.145494 4.529785 9.096334 8.339300 9.259005 6.544186 7.811214 6.228862 7.522778 8.888853 8.563142 6.261416 4.934175 2.425528 5.770479 4.286933 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6202360 0.1598989 0.1436707 0 0 0 0 0 0 0 0 0 0 0 0 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 5.911751 0.000000 8.443226 2.579480 0.000000 7.048236 2.361039 3.312605 0.000000 7.228495 3.471766 4.518591 1.361582 0.000000 7.978906 4.194251 4.911601 2.186036 2.259189 0.000000 9.401666 3.811370 2.410214 3.186372 3.774909 4.741221 0.000000 8.195852 2.385493 1.209225 2.472386 3.504287 4.287231 1.535081 0.000000 6.798629 1.400153 2.389287 1.463766 2.470715 3.611081 2.665818 1.560562 0.000000 10.470228 4.794479 2.757073 4.639180 5.310523 6.153458 1.539049 2.488303 3.906939 0.000000 9.212893 4.270771 3.634393 3.477369 3.567969 5.155757 1.539657 2.554856 2.983727 2.517147 0.000000 10.119091 4.570844 3.212327 3.245603 3.687265 4.067360 1.550025 2.492491 3.396367 2.515529 2.527506 0.000000 4.535414 1.380963 3.946360 3.038915 3.813463 4.647343 5.015560 3.693684 2.410219 6.060416 5.191575 5.761792 0.000000 7.524705 3.008941 3.660965 1.350849 2.219015 1.321394 3.899846 3.150297 2.533312 5.242748 4.524285 3.520478 3.688628 0.000000 4.024731 2.337159 4.618773 4.292173 5.149591 5.676094 6.121068 4.683276 3.640389 6.991552 6.433709 6.894824 1.396636 4.693353 0.000000 4.033820 2.460634 4.944557 3.159864 3.415091 4.623476 5.456405 4.395030 2.883773 6.668588 5.274949 6.130659 1.393943 3.986327 2.422589 0.000000 7.771590 4.336431 5.265366 2.091677 1.319281 1.364528 4.611196 4.379679 3.502729 6.127938 4.604829 4.098478 4.643342 2.105652 5.856792 4.270773 0.000000 2.734749 3.626829 5.996627 5.329246 5.972628 6.534761 7.376765 5.991796 4.817783 8.293368 7.531648 8.143765 2.413579 5.726420 1.388458 2.800819 6.618698 0.000000 2.732202 3.708524 6.254545 4.471126 4.565185 5.648587 6.839359 5.772794 4.277186 8.027114 6.572635 7.512777 2.408917 5.166790 2.787556 1.396424 5.270597 2.422473 0.000000 1.767816 4.144527 6.684178 5.387393 5.715234 6.510028 7.671395 6.435414 5.057393 8.735964 7.576656 8.398412 2.767599 5.913251 2.398282 2.407210 6.353954 1.393263 1.387465 0.000000 6.659394 2.073881 3.156532 2.063000 2.502943 4.219968 2.862594 2.188274 1.090665 4.086909 2.598403 3.799625 2.652445 3.356891 3.963449 2.715552 3.758671 4.972243 4.049417 4.991081 0.000000 10.830519 4.990754 2.580014 4.954931 5.801492 6.273675 2.189122 2.739997 4.289968 1.091328 3.480694 2.745863 6.336409 5.308036 7.136084 7.110933 6.478529 8.492184 8.475606 9.073821 4.704199 0.000000 10.208929 4.756742 2.891791 5.050006 5.749133 6.806056 2.186395 2.745612 4.041199 1.093702 2.785687 3.482216 5.939297 5.801050 6.776696 6.582607 6.715517 8.037819 7.878254 8.511852 4.071939 1.770167 0.000000 11.355157 5.771044 3.824666 5.336237 5.808238 6.700076 2.161036 3.442091 4.757185 1.092995 2.721657 2.757321 6.999808 5.942419 7.999597 7.486527 6.571270 9.276571 8.842314 9.637678 4.816180 1.771062 1.772213 0.000000 8.841246 4.190953 3.762015 3.948405 4.105958 5.869174 2.190709 2.802026 3.103195 2.801670 1.094045 3.493282 4.993935 5.121168 6.158824 5.083421 5.288876 7.198689 6.305412 7.247416 2.481644 3.814958 2.625319 3.115108 0.000000 10.237094 5.353300 4.476770 4.402354 4.334584 5.841869 2.156468 3.485474 4.053903 2.698346 1.093157 2.780293 6.281038 5.350780 7.526459 6.311592 5.240531 8.617329 7.582848 8.627481 3.670399 3.702157 3.063486 2.443202 1.766749 0.000000 8.688476 4.142283 4.077431 2.915576 2.664430 4.476490 2.202235 2.881811 2.777809 3.486698 1.091645 2.756622 4.880653 4.036463 6.220247 4.726597 3.723088 7.219174 5.983330 7.103358 2.285822 4.348455 3.816320 3.711295 1.776699 1.760456 0.000000 9.646696 4.451834 3.704901 2.634106 2.822526 3.158633 2.208524 2.826092 3.217860 3.484667 2.755173 1.091166 5.484900 2.863297 6.697466 5.668082 3.073134 7.857503 7.005659 7.976402 3.595574 3.783717 4.351411 3.736608 3.766316 3.105511 2.533646 0.000000 11.080164 5.601696 4.131327 4.220288 4.439928 4.888301 2.163021 3.438257 4.374794 2.692628 2.781675 1.093692 6.771922 4.515878 7.933897 7.060793 4.795962 9.170381 8.431522 9.375541 4.620705 2.999012 3.718054 2.479246 3.792721 2.586863 3.110390 1.763847 0.000000 10.397212 4.691845 3.016030 3.582794 4.276980 4.136734 2.195518 2.690951 3.751766 2.794204 3.487920 1.093080 5.962411 3.500775 6.952644 6.519774 4.509939 8.254798 7.898980 8.656360 4.393719 2.578185 3.789936 3.168100 4.347551 3.790352 3.762465 1.776064 1.771206 0.000000 7.732669 2.972162 3.301010 2.137289 3.244948 2.154661 4.122836 3.162647 2.852619 5.256134 5.033889 3.782529 3.791806 1.078882 4.546861 4.418446 3.164844 5.671332 5.573016 6.099459 3.859259 5.113912 5.795886 6.052270 5.574964 5.877525 4.742592 3.381338 4.824092 3.465322 0.000000 4.888036 2.518344 4.294990 4.674867 5.722773 6.030831 6.148362 4.638600 3.917208 6.838479 6.681081 6.928486 2.144650 4.925244 1.083419 3.396692 6.391971 2.153450 3.870846 3.388084 4.414538 6.835645 6.602758 7.897055 6.417806 7.760223 6.616309 6.866884 7.979022 6.841681 4.549145 0.000000 4.868811 2.765530 4.948330 2.677141 2.575633 4.168022 4.973172 4.165666 2.629062 6.297144 4.593649 5.563186 2.169579 3.694665 3.413310 1.080868 3.545831 3.881362 2.136679 3.377665 2.237909 6.844343 6.300802 7.004202 4.500330 5.568818 3.900389 5.008621 6.412885 6.090464 4.354553 4.302743 0.000000 8.239644 5.348727 6.303099 3.133280 2.099826 2.156755 5.431391 5.367905 4.491730 6.943947 5.240339 4.823266 5.534461 3.146378 6.745819 4.968247 1.079313 7.385075 5.809597 6.962906 4.599802 7.350115 7.557282 7.273014 5.949416 5.738260 4.270390 3.745573 5.356536 5.304418 4.177292 7.354073 4.161196 0.000000 2.875966 4.484962 6.681199 6.303456 7.011599 7.426772 8.256585 6.821896 5.760762 9.078150 8.492430 9.036405 3.396569 6.598429 2.148225 3.883519 7.609044 1.082702 3.403215 2.156479 5.970368 9.202558 8.778788 10.094145 8.129440 9.580749 8.236813 8.798286 10.077804 9.070892 6.424022 2.486999 4.964018 8.383532 0.000000 2.873603 4.600949 7.087289 4.978912 4.777598 5.996641 7.389272 6.477115 4.944803 8.642452 6.936557 8.006256 3.390002 5.717432 3.870283 2.149593 5.424573 3.403961 1.082732 2.150989 4.568331 9.174478 8.518192 9.376556 6.684916 7.877136 6.235893 7.410426 8.857648 8.488139 6.266594 4.953566 2.451133 5.776128 4.298144 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6156667 0.1574039 0.1412725 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 1671.1321511009 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 -0.0412642750 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 1662.9480586393 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 -0.0399931711 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 1671.4239788054 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 -0.0410505973 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 1671.6380523049 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 -0.0413269876 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 1670.7603208806 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 -0.0411204990 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 1672.1314352970 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 -0.0412741928 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 1671.3280155655 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 -0.0411867164 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 1671.2981328765 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 -0.0411899000 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 1671.4337806664 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 -0.0412084117 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 1671.4324585155 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 -0.0412103969 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 1671.4142463928 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 -0.0412100843 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= 1.09D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 7.48D-07 NBFU= 543 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. 1 Closed 1 1 1 -1317.79126578507 -1317.97839038241 -0.187124597345 -1318.25972843990 -0.281338057492 -1318.30043206459 -0.040703624685 -1318.31435596994 -0.013923905354 -1318.31472068368 -0.000364713733 -1318.31476673003 -0.000046046357 -1318.31477114742 -0.000004417384 -1318.31477131746 -0.000000170045 -1318.31477135130 -0.000000033835 -1318.31477135393 -0.000000002631 -1318.31477135433 -0.000000000401 -1318.31477135438 -0.000000000052 -1318.31477135442 -0.000000000039 -1318.31477135446 -0.000000000040 -1318.31477135 15 1.314199004883e+03 -6.458473297108e+03 2.142628796791e+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. -1.23344992e+00 -3.37766999e-01 1.19950788e+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 0.015270251 0.001879228 0.002279707 -0.001941147 -0.004346473 -0.008492957 -0.002263743 -0.005324647 -0.012929976 0.000487176 -0.007346754 -0.005532035 0.002554652 -0.003475974 0.018358953 -0.002803743 0.014749681 -0.005472069 -0.001417420 -0.000942335 0.001539912 -0.000978507 0.001893155 0.007226762 -0.002343711 -0.005164678 0.007237783 -0.003488267 -0.004609234 -0.001189397 0.001074998 0.000641212 0.006264761 -0.003339063 0.005677602 -0.001007357 0.007030628 0.000761397 0.001078450 -0.001337424 -0.004482928 -0.015912948 -0.001235419 -0.001847168 -0.004399568 -0.002850768 0.002191869 0.004918071 -0.000929733 0.013095660 0.010001690 0.002685032 -0.001639217 -0.004135136 0.001140300 0.001943388 0.004578027 -0.007899616 -0.000953088 -0.001159335 0.000067512 0.000174215 -0.002007461 0.000751797 0.000912848 -0.001784481 0.001873252 -0.000874362 0.000070516 -0.001310410 0.000557498 0.001391586 0.001050965 -0.001475371 -0.000639813 -0.001842701 -0.000336026 0.000342444 0.000695052 0.000968963 -0.000769015 0.001981559 0.000600786 0.000296502 -0.001231429 -0.001119108 0.001227552 0.000511128 -0.000673285 -0.001776188 0.000243619 -0.001636358 0.000634866 -0.001341067 -0.000165048 -0.000273590 -0.000917218 -0.000305598 -0.000977150 0.000033828 0.000371376 0.000575607 0.001210463 -0.000119920 -0.000402220 0.000809175 0.000418694 0.000837506 0.018358953 0.004641711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1318.31799463097 -1318.31799713276 -0.000002501788 -1318.31799715000 -0.000000017244 -1318.31799715647 -0.000000006469 -1318.31799715825 -0.000000001777 -1318.31799715829 -0.000000000040 -1318.31799715829 -0.000000000007 -1318.31799715845 -0.000000000155 -1318.31799716 8 1.313610771837e+03 -6.434138536259e+03 2.130838488503e+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) PT52275.100S Mon Aug 16 01:06:27 2021 -1.26499673e+00 -2.46860847e-01 1.16802973e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1318.3179972 7.238E-9 1.038E-5 -0.6832923,-4.3328156,5.0161079,1.3098674,-7.3038217,0.002179 C01 [X(C14H16Cl1N3O2)] -1.1674568 -0.6297613 1.1251203 0.000011193 0.000010161 -0.000001948 -0.000007467 0.000019795 -0.000017799 -0.000006651 -0.000002755 0.000012722 -0.000019473 -0.000003796 -0.000010677 0.000016004 0.000029193 -0.000018441 0.000022471 -0.000022773 -0.000002339 0.000012279 0.000001431 0.000004286 0.000014485 0.000004365 -0.000010792 -0.000018371 -0.000025195 0.000010563 0.000001156 -0.000006471 0.000003599 0.000001653 0.000000664 0.000005600 -0.000002780 -0.000005231 -0.000000838 0.000027398 -0.000009237 0.000010731 -0.000012758 0.000012590 0.000019409 -0.000011364 -0.000004037 0.000003689 -0.000001134 0.000009156 -0.000005697 -0.000031739 -0.000017321 -0.000010731 0.000014622 0.000005008 -0.000000882 0.000005455 0.000008645 0.000000724 -0.000031113 -0.000000478 -0.000012071 0.000009872 0.000007714 0.000001278 0.000001586 -0.000006445 0.000007487 0.000002860 -0.000002305 0.000009506 0.000004403 -0.000004357 0.000005389 -0.000000522 0.000004122 0.000004967 0.000004006 0.000000263 0.000004802 -0.000001244 0.000001962 0.000003411 0.000001231 -0.000001784 -0.000000648 0.000001184 -0.000003349 0.000001377 -0.000000917 -0.000007633 0.000003373 -0.000003378 -0.000007186 -0.000004660 -0.000000916 -0.000002255 0.000001163 0.000001195 0.000003560 -0.000003332 -0.000002396 0.000003673 -0.000006450 -0.000001811 0.000002684 -0.000000132 0.000000980 0.000007621 -0.000006639 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 CONF10 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 CONF10 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/CONF10/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 1.7678 1.4002 1.381 1.2092 1.3616 1.4638 1.3508 1.3193 1.3214 1.3645 1.5351 1.539 1.5397 1.55 1.5606 1.0907 1.0913 1.0937 1.093 1.094 1.0932 1.0916 1.0912 1.0937 1.0931 1.3966 1.3939 1.0789 1.3885 1.0834 1.3964 1.0809 1.0793 1.3933 1.0827 1.3875 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 19 120.1388 121.9258 109.7877 128.2863 102.551 103.2372 108.0811 112.3863 107.7837 109.6903 109.042 109.7791 122.4213 118.6773 118.89 111.0377 107.2348 112.1393 109.6291 106.8177 109.9887 111.5262 111.1644 109.2062 108.218 108.3495 108.2802 111.4455 108.8002 112.5223 107.7565 108.7561 107.3701 112.3144 108.5731 111.1546 107.6669 108.8046 108.1848 114.582 124.9334 120.4844 109.7758 122.8058 127.418 120.1329 119.1726 120.6941 119.3777 121.9752 118.6453 114.6477 121.875 123.4768 119.1193 120.254 120.6267 119.6951 119.7048 120.5993 119.3235 119.4877 121.1885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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-179.7184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00262 0.00284 0.00388 0.00447 0.00543 0.00728 0.01147 0.01515 0.01723 0.01798 0.02056 0.02388 0.02415 0.02660 0.02769 0.02911 0.02986 0.03273 0.03502 0.03660 0.04279 0.04482 0.04505 0.04569 0.04710 0.04736 0.04870 0.05013 0.05681 0.05763 0.06758 0.07120 0.07282 0.08358 0.10884 0.11029 0.11482 0.11654 0.11850 0.11853 0.11981 0.12428 0.12583 0.13082 0.13599 0.14373 0.14672 0.14826 0.15364 0.15592 0.15786 0.17139 0.17290 0.17542 0.18207 0.18598 0.19254 0.20042 0.21306 0.21446 0.23051 0.24512 0.24890 0.25206 0.27001 0.27607 0.28360 0.29074 0.30782 0.33083 0.33185 0.33255 0.33346 0.33417 0.33514 0.33628 0.33738 0.33922 0.34330 0.34462 0.34634 0.35251 0.35886 0.36019 0.36163 0.36250 0.36911 0.37299 0.37841 0.40004 0.40906 0.42310 0.44263 0.44591 0.46205 0.46917 0.50220 0.50595 0.56013 0.60473 0.82944 Angle between quadratic step and forces= 72.92 degrees. 1 2 3 0.00195522 0.00000336 0.00000000 0.00000098 0.00000000 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 3.34069 2.64591 2.60964 2.28510 2.57302 2.76612 2.55273 2.49308 2.49707 2.57858 2.90088 2.90838 2.90953 2.92912 2.94903 2.06106 2.06231 2.06680 2.06546 2.06745 2.06577 2.06291 2.06201 2.06678 2.06562 2.63926 2.63417 2.03879 2.62381 2.04736 2.63886 2.04254 2.03961 2.63289 2.04601 2.62193 2.04607 2.09682 2.12801 1.91616 2.23902 1.78985 1.80183 1.88637 1.96151 1.88118 1.91446 1.90314 1.91601 2.13666 2.07131 2.07502 1.93797 1.87160 1.95720 1.91339 1.86432 1.91967 1.94650 1.94018 1.90601 1.88876 1.89105 1.88985 1.94509 1.89892 1.96388 1.88071 1.89815 1.87396 1.96026 1.89496 1.94001 1.87914 1.89900 1.88818 1.99983 2.18050 2.10285 1.91595 2.14337 2.22386 2.09672 2.07995 2.10651 2.08353 2.12887 2.07075 2.00098 2.12712 2.15508 2.07902 2.09883 2.10533 2.08907 2.08924 2.10485 2.08259 2.08545 2.11514 1.28598 -2.90724 -0.79823 3.08685 -0.05734 -3.13615 0.00249 -2.20637 2.01195 -0.06743 0.93877 -1.12609 3.07771 -0.00000 3.13834 3.13839 -0.00645 -0.00423 -3.14122 -0.00241 -3.14056 0.00429 3.14120 0.47052 -2.69280 2.58560 -0.57772 -1.58408 1.53579 -1.04418 1.06540 -3.13369 3.09498 -1.07863 1.00546 0.99627 3.10585 -1.09325 -0.99570 -3.06698 1.14182 1.10321 -0.96807 -3.04246 -3.08911 1.12279 -0.95160 -1.19277 3.01442 0.93949 3.04667 0.97068 -1.10425 0.94892 -1.12708 3.08118 -0.17989 1.92573 -2.31248 2.98261 -1.19496 0.85001 -3.13668 0.00099 0.00738 -3.13813 3.13432 -0.01591 -0.01001 3.12294 -0.00150 3.13881 -3.13912 0.00120 0.00682 -3.14067 -3.12642 0.00928 -3.14000 -0.00165 0.00288 3.14123 3.13731 -0.00104 0.00167 -3.13668 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00008 0.00000 0.00005 -0.00001 -0.00000 0.00003 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00007 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00002 0.00006 -0.00001 -0.00003 -0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00007 -0.00003 -0.00018 -0.00001 0.00017 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00005 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00005 0.00007 0.00242 0.00223 0.00247 -0.00352 -0.00389 0.00003 0.00011 0.00032 0.00037 0.00027 0.00024 0.00028 0.00018 0.00000 -0.00003 0.00008 0.00005 -0.00018 -0.00000 -0.00011 -0.00007 0.00019 0.00000 -0.00026 -0.00030 -0.00028 -0.00032 -0.00023 -0.00027 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00011 0.00015 0.00015 0.00008 0.00011 0.00011 0.00002 0.00006 0.00006 -0.00019 -0.00017 -0.00016 -0.00016 -0.00014 -0.00013 -0.00013 -0.00011 -0.00009 0.00024 0.00016 0.00014 0.00029 0.00020 0.00018 -0.00038 -0.00035 -0.00003 0.00000 0.00033 0.00032 -0.00006 -0.00008 0.00009 0.00002 0.00005 -0.00001 0.00009 0.00003 0.00011 0.00004 -0.00007 -0.00006 -0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00008 0.00000 0.00005 -0.00001 -0.00000 0.00003 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00007 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00002 0.00006 -0.00001 -0.00003 -0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00007 -0.00003 -0.00018 -0.00001 0.00017 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00005 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00005 0.00007 0.00242 0.00223 0.00247 -0.00352 -0.00389 0.00003 0.00011 0.00032 0.00037 0.00027 0.00024 0.00028 0.00018 0.00000 -0.00003 0.00008 0.00005 -0.00018 -0.00000 -0.00011 -0.00007 0.00019 0.00000 -0.00026 -0.00030 -0.00028 -0.00032 -0.00023 -0.00027 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00011 0.00015 0.00015 0.00008 0.00011 0.00011 0.00002 0.00006 0.00006 -0.00019 -0.00017 -0.00016 -0.00016 -0.00014 -0.00013 -0.00013 -0.00011 -0.00009 0.00024 0.00016 0.00014 0.00029 0.00020 0.00018 -0.00038 -0.00035 -0.00003 0.00000 0.00033 0.00032 -0.00006 -0.00008 0.00009 0.00002 0.00005 -0.00001 0.00009 0.00003 0.00011 0.00004 -0.00007 -0.00006 -0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00003 3.34076 2.64591 2.60969 2.28510 2.57302 2.76615 2.55270 2.49305 2.49703 2.57855 2.90089 2.90840 2.90954 2.92913 2.94896 2.06107 2.06231 2.06679 2.06545 2.06743 2.06577 2.06291 2.06200 2.06677 2.06561 2.63924 2.63416 2.03880 2.62382 2.04736 2.63886 2.04254 2.03961 2.63286 2.04600 2.62192 2.04606 2.09687 2.12807 1.91613 2.23898 1.78986 1.80183 1.88634 1.96153 1.88124 1.91445 1.90311 1.91600 2.13662 2.07135 2.07501 1.93796 1.87167 1.95717 1.91321 1.86431 1.91984 1.94649 1.94019 1.90602 1.88877 1.89105 1.88984 1.94509 1.89892 1.96391 1.88068 1.89816 1.87395 1.96026 1.89495 1.94002 1.87912 1.89902 1.88817 1.99980 2.18049 2.10290 1.91597 2.14335 2.22386 2.09670 2.07995 2.10653 2.08351 2.12887 2.07078 2.00097 2.12711 2.15510 2.07898 2.09885 2.10535 2.08904 2.08929 2.10484 2.08257 2.08541 2.11521 1.28840 -2.90501 -0.79575 3.08334 -0.06123 -3.13611 0.00259 -2.20604 2.01232 -0.06716 0.93901 -1.12581 3.07789 -0.00000 3.13831 3.13847 -0.00640 -0.00442 -3.14122 -0.00251 -3.14064 0.00448 3.14120 0.47026 -2.69310 2.58532 -0.57804 -1.58431 1.53551 -1.04418 1.06540 -3.13369 3.09497 -1.07862 1.00546 0.99629 3.10588 -1.09321 -0.99559 -3.06683 1.14197 1.10328 -0.96796 -3.04235 -3.08909 1.12285 -0.95153 -1.19296 3.01425 0.93934 3.04651 0.97053 -1.10438 0.94879 -1.12719 3.08109 -0.17964 1.92589 -2.31235 2.98289 -1.19475 0.85019 -3.13707 0.00064 0.00735 -3.13813 3.13466 -0.01559 -0.01007 3.12286 -0.00142 3.13883 -3.13906 0.00118 0.00691 -3.14064 -3.12631 0.00932 -3.14007 -0.00170 0.00287 3.14124 3.13729 -0.00107 0.00171 -3.13665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.009977 0.001956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.103891e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 564 A 544 A 544 865 564 77 77 1671.4142463928 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 -0.0412100843 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.911751 0.000000 8.443226 2.579480 0.000000 7.048236 2.361039 3.312605 0.000000 7.228495 3.471766 4.518591 1.361582 0.000000 7.978906 4.194251 4.911601 2.186036 2.259189 0.000000 9.401666 3.811370 2.410214 3.186372 3.774909 4.741221 0.000000 8.195852 2.385493 1.209225 2.472386 3.504287 4.287231 1.535081 0.000000 6.798629 1.400153 2.389287 1.463766 2.470715 3.611081 2.665818 1.560562 0.000000 10.470228 4.794479 2.757073 4.639180 5.310523 6.153458 1.539049 2.488303 3.906939 0.000000 9.212893 4.270771 3.634393 3.477369 3.567969 5.155757 1.539657 2.554856 2.983727 2.517147 0.000000 10.119091 4.570844 3.212327 3.245603 3.687265 4.067360 1.550025 2.492491 3.396367 2.515529 2.527506 0.000000 4.535414 1.380963 3.946360 3.038915 3.813463 4.647343 5.015560 3.693684 2.410219 6.060416 5.191575 5.761792 0.000000 7.524705 3.008941 3.660965 1.350849 2.219015 1.321394 3.899846 3.150297 2.533312 5.242748 4.524285 3.520478 3.688628 0.000000 4.024731 2.337159 4.618773 4.292173 5.149591 5.676094 6.121068 4.683276 3.640389 6.991552 6.433709 6.894824 1.396636 4.693353 0.000000 4.033820 2.460634 4.944557 3.159864 3.415091 4.623476 5.456405 4.395030 2.883773 6.668588 5.274949 6.130659 1.393943 3.986327 2.422589 0.000000 7.771590 4.336431 5.265366 2.091677 1.319281 1.364528 4.611196 4.379679 3.502729 6.127938 4.604829 4.098478 4.643342 2.105652 5.856792 4.270773 0.000000 2.734749 3.626829 5.996627 5.329246 5.972628 6.534761 7.376765 5.991796 4.817783 8.293368 7.531648 8.143765 2.413579 5.726420 1.388458 2.800819 6.618698 0.000000 2.732202 3.708524 6.254545 4.471126 4.565185 5.648587 6.839359 5.772794 4.277186 8.027114 6.572635 7.512777 2.408917 5.166790 2.787556 1.396424 5.270597 2.422473 0.000000 1.767816 4.144527 6.684178 5.387393 5.715234 6.510028 7.671395 6.435414 5.057393 8.735964 7.576656 8.398412 2.767599 5.913251 2.398282 2.407210 6.353954 1.393263 1.387465 0.000000 6.659394 2.073881 3.156532 2.063000 2.502943 4.219968 2.862594 2.188274 1.090665 4.086909 2.598403 3.799625 2.652445 3.356891 3.963449 2.715552 3.758671 4.972243 4.049417 4.991081 0.000000 10.830519 4.990754 2.580014 4.954931 5.801492 6.273675 2.189122 2.739997 4.289968 1.091328 3.480694 2.745863 6.336409 5.308036 7.136084 7.110933 6.478529 8.492184 8.475606 9.073821 4.704199 0.000000 10.208929 4.756742 2.891791 5.050006 5.749133 6.806056 2.186395 2.745612 4.041199 1.093702 2.785687 3.482216 5.939297 5.801050 6.776696 6.582607 6.715517 8.037819 7.878254 8.511852 4.071939 1.770167 0.000000 11.355157 5.771044 3.824666 5.336237 5.808238 6.700076 2.161036 3.442091 4.757185 1.092995 2.721657 2.757321 6.999808 5.942419 7.999597 7.486527 6.571270 9.276571 8.842314 9.637678 4.816180 1.771062 1.772213 0.000000 8.841246 4.190953 3.762015 3.948405 4.105958 5.869174 2.190709 2.802026 3.103195 2.801670 1.094045 3.493282 4.993935 5.121168 6.158824 5.083421 5.288876 7.198689 6.305412 7.247416 2.481644 3.814958 2.625319 3.115108 0.000000 10.237094 5.353300 4.476770 4.402354 4.334584 5.841869 2.156468 3.485474 4.053903 2.698346 1.093157 2.780293 6.281038 5.350780 7.526459 6.311592 5.240531 8.617329 7.582848 8.627481 3.670399 3.702157 3.063486 2.443202 1.766749 0.000000 8.688476 4.142283 4.077431 2.915576 2.664430 4.476490 2.202235 2.881811 2.777809 3.486698 1.091645 2.756622 4.880653 4.036463 6.220247 4.726597 3.723088 7.219174 5.983330 7.103358 2.285822 4.348455 3.816320 3.711295 1.776699 1.760456 0.000000 9.646696 4.451834 3.704901 2.634106 2.822526 3.158633 2.208524 2.826092 3.217860 3.484667 2.755173 1.091166 5.484900 2.863297 6.697466 5.668082 3.073134 7.857503 7.005659 7.976402 3.595574 3.783717 4.351411 3.736608 3.766316 3.105511 2.533646 0.000000 11.080164 5.601696 4.131327 4.220288 4.439928 4.888301 2.163021 3.438257 4.374794 2.692628 2.781675 1.093692 6.771922 4.515878 7.933897 7.060793 4.795962 9.170381 8.431522 9.375541 4.620705 2.999012 3.718054 2.479246 3.792721 2.586863 3.110390 1.763847 0.000000 10.397212 4.691845 3.016030 3.582794 4.276980 4.136734 2.195518 2.690951 3.751766 2.794204 3.487920 1.093080 5.962411 3.500775 6.952644 6.519774 4.509939 8.254798 7.898980 8.656360 4.393719 2.578185 3.789936 3.168100 4.347551 3.790352 3.762465 1.776064 1.771206 0.000000 7.732669 2.972162 3.301010 2.137289 3.244948 2.154661 4.122836 3.162647 2.852619 5.256134 5.033889 3.782529 3.791806 1.078882 4.546861 4.418446 3.164844 5.671332 5.573016 6.099459 3.859259 5.113912 5.795886 6.052270 5.574964 5.877525 4.742592 3.381338 4.824092 3.465322 0.000000 4.888036 2.518344 4.294990 4.674867 5.722773 6.030831 6.148362 4.638600 3.917208 6.838479 6.681081 6.928486 2.144650 4.925244 1.083419 3.396692 6.391971 2.153450 3.870846 3.388084 4.414538 6.835645 6.602758 7.897055 6.417806 7.760223 6.616309 6.866884 7.979022 6.841681 4.549145 0.000000 4.868811 2.765530 4.948330 2.677141 2.575633 4.168022 4.973172 4.165666 2.629062 6.297144 4.593649 5.563186 2.169579 3.694665 3.413310 1.080868 3.545831 3.881362 2.136679 3.377665 2.237909 6.844343 6.300802 7.004202 4.500330 5.568818 3.900389 5.008621 6.412885 6.090464 4.354553 4.302743 0.000000 8.239644 5.348727 6.303099 3.133280 2.099826 2.156755 5.431391 5.367905 4.491730 6.943947 5.240339 4.823266 5.534461 3.146378 6.745819 4.968247 1.079313 7.385075 5.809597 6.962906 4.599802 7.350115 7.557282 7.273014 5.949416 5.738260 4.270390 3.745573 5.356536 5.304418 4.177292 7.354073 4.161196 0.000000 2.875966 4.484962 6.681199 6.303456 7.011599 7.426772 8.256585 6.821896 5.760762 9.078150 8.492430 9.036405 3.396569 6.598429 2.148225 3.883519 7.609044 1.082702 3.403215 2.156479 5.970368 9.202558 8.778788 10.094145 8.129440 9.580749 8.236813 8.798286 10.077804 9.070892 6.424022 2.486999 4.964018 8.383532 0.000000 2.873603 4.600949 7.087289 4.978912 4.777598 5.996641 7.389272 6.477115 4.944803 8.642452 6.936557 8.006256 3.390002 5.717432 3.870283 2.149593 5.424573 3.403961 1.082732 2.150989 4.568331 9.174478 8.518192 9.376556 6.684916 7.877136 6.235893 7.410426 8.857648 8.488139 6.266594 4.953566 2.451133 5.776128 4.298144 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6156667 0.1574039 0.1412725 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= 1.09D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 7.48D-07 NBFU= 543 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. 1 Closed 1 1 1 -1318.31799715836 -1318.31799715847 -0.000000000115 -1318.31799716 2 1.313610772212e+03 -6.434138535228e+03 2.130838487097e+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. 11142 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= 3.59D-14 1.00D-09 XBig12= 2.04D+02 6.79D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 4.24D+01 1.64D+00. 108 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 3.24D-01 4.96D-02. 108 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.74D-03 3.53D-03. 108 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 4.23D-06 2.09D-04. 97 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 6.90D-09 8.80D-06. 44 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 9.24D-12 2.59D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.20D-14 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 684 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.113 -0.367 253.838 4.164 31.414 240.635 316.429 -0.679 286.427 6.777 42.972 286.599 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83485.100S Mon Aug 16 02:33:32 2021 -1.26499693e+00 -2.46861054e-01 1.16803024e+00 3.04112696e+02 -3.67003558e-01 2.53838085e+02 4.16369668e+00 3.14142930e+01 2.40634929e+02 -10.0163 -0.0010 0.0005 0.0008 5.5896 9.7150 26.7359 44.2998 45.0063 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 21.0899 44.1288 44.4549 48.1054 70.2101 80.0194 88.1962 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4.4523 1.9728 1.4408 1.8970 2.5445 3.6305 5.5137 2.3932 2.4366 10.9869 3.0279 3.2367 2.5734 6.1220 3.8388 5.5057 6.1610 6.3855 3.3080 6.3565 3.6544 4.9911 1.2567 4.4877 2.2541 2.2625 1.4739 1.4305 4.4633 1.8304 2.0592 2.3154 1.7787 1.3460 1.2013 2.7697 3.9269 4.0503 1.5070 1.6841 2.8017 3.5333 1.9734 1.4745 4.0155 1.9952 1.2125 2.4187 3.1885 2.9540 2.5354 2.6497 6.1044 1.5055 2.3608 3.0536 1.2033 1.2292 1.3707 1.2111 2.8683 2.4985 1.0500 1.0439 1.0462 1.0536 1.0625 1.6579 1.2357 3.8988 6.1593 6.2510 12.2910 1.0360 1.0353 1.0367 1.1029 1.1029 1.1022 1.0882 1.0988 1.1014 1.1011 1.0896 1.0912 1.0960 1.0937 1.0969 1.1014 0.0018 0.0041 0.0043 0.0080 0.0214 0.0217 0.0228 0.0673 0.1374 0.1443 0.1100 0.0805 0.0432 0.1995 0.0977 0.0826 0.1174 0.1662 0.2803 0.4399 0.2049 0.2256 1.1348 0.3236 0.4276 0.4053 1.2050 0.7860 1.3056 1.5050 1.6188 0.9152 1.7955 1.1031 1.8270 0.4926 1.8334 0.9332 0.9401 0.6886 0.6942 2.2106 0.9638 1.0946 1.2372 0.9534 0.7536 0.6783 1.6675 2.4191 2.5083 0.9785 1.1389 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-0.000007634 0.000003377 -0.000003380 -0.000007187 -0.000004671 -0.000000917 -0.000002258 0.000001158 0.000001198 0.000003559 -0.000003335 -0.000002396 0.000003676 -0.000006451 -0.000001809 0.000002682 -0.000000135 0.000000980 0.000007622 -0.000006639 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 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H16ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 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/CONF10/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimefon CONF10 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 1671.4142463928 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 -0.0412100843 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.911751 0.000000 8.443226 2.579480 0.000000 7.048236 2.361039 3.312605 0.000000 7.228495 3.471766 4.518591 1.361582 0.000000 7.978906 4.194251 4.911601 2.186036 2.259189 0.000000 9.401666 3.811370 2.410214 3.186372 3.774909 4.741221 0.000000 8.195852 2.385493 1.209225 2.472386 3.504287 4.287231 1.535081 0.000000 6.798629 1.400153 2.389287 1.463766 2.470715 3.611081 2.665818 1.560562 0.000000 10.470228 4.794479 2.757073 4.639180 5.310523 6.153458 1.539049 2.488303 3.906939 0.000000 9.212893 4.270771 3.634393 3.477369 3.567969 5.155757 1.539657 2.554856 2.983727 2.517147 0.000000 10.119091 4.570844 3.212327 3.245603 3.687265 4.067360 1.550025 2.492491 3.396367 2.515529 2.527506 0.000000 4.535414 1.380963 3.946360 3.038915 3.813463 4.647343 5.015560 3.693684 2.410219 6.060416 5.191575 5.761792 0.000000 7.524705 3.008941 3.660965 1.350849 2.219015 1.321394 3.899846 3.150297 2.533312 5.242748 4.524285 3.520478 3.688628 0.000000 4.024731 2.337159 4.618773 4.292173 5.149591 5.676094 6.121068 4.683276 3.640389 6.991552 6.433709 6.894824 1.396636 4.693353 0.000000 4.033820 2.460634 4.944557 3.159864 3.415091 4.623476 5.456405 4.395030 2.883773 6.668588 5.274949 6.130659 1.393943 3.986327 2.422589 0.000000 7.771590 4.336431 5.265366 2.091677 1.319281 1.364528 4.611196 4.379679 3.502729 6.127938 4.604829 4.098478 4.643342 2.105652 5.856792 4.270773 0.000000 2.734749 3.626829 5.996627 5.329246 5.972628 6.534761 7.376765 5.991796 4.817783 8.293368 7.531648 8.143765 2.413579 5.726420 1.388458 2.800819 6.618698 0.000000 2.732202 3.708524 6.254545 4.471126 4.565185 5.648587 6.839359 5.772794 4.277186 8.027114 6.572635 7.512777 2.408917 5.166790 2.787556 1.396424 5.270597 2.422473 0.000000 1.767816 4.144527 6.684178 5.387393 5.715234 6.510028 7.671395 6.435414 5.057393 8.735964 7.576656 8.398412 2.767599 5.913251 2.398282 2.407210 6.353954 1.393263 1.387465 0.000000 6.659394 2.073881 3.156532 2.063000 2.502943 4.219968 2.862594 2.188274 1.090665 4.086909 2.598403 3.799625 2.652445 3.356891 3.963449 2.715552 3.758671 4.972243 4.049417 4.991081 0.000000 10.830519 4.990754 2.580014 4.954931 5.801492 6.273675 2.189122 2.739997 4.289968 1.091328 3.480694 2.745863 6.336409 5.308036 7.136084 7.110933 6.478529 8.492184 8.475606 9.073821 4.704199 0.000000 10.208929 4.756742 2.891791 5.050006 5.749133 6.806056 2.186395 2.745612 4.041199 1.093702 2.785687 3.482216 5.939297 5.801050 6.776696 6.582607 6.715517 8.037819 7.878254 8.511852 4.071939 1.770167 0.000000 11.355157 5.771044 3.824666 5.336237 5.808238 6.700076 2.161036 3.442091 4.757185 1.092995 2.721657 2.757321 6.999808 5.942419 7.999597 7.486527 6.571270 9.276571 8.842314 9.637678 4.816180 1.771062 1.772213 0.000000 8.841246 4.190953 3.762015 3.948405 4.105958 5.869174 2.190709 2.802026 3.103195 2.801670 1.094045 3.493282 4.993935 5.121168 6.158824 5.083421 5.288876 7.198689 6.305412 7.247416 2.481644 3.814958 2.625319 3.115108 0.000000 10.237094 5.353300 4.476770 4.402354 4.334584 5.841869 2.156468 3.485474 4.053903 2.698346 1.093157 2.780293 6.281038 5.350780 7.526459 6.311592 5.240531 8.617329 7.582848 8.627481 3.670399 3.702157 3.063486 2.443202 1.766749 0.000000 8.688476 4.142283 4.077431 2.915576 2.664430 4.476490 2.202235 2.881811 2.777809 3.486698 1.091645 2.756622 4.880653 4.036463 6.220247 4.726597 3.723088 7.219174 5.983330 7.103358 2.285822 4.348455 3.816320 3.711295 1.776699 1.760456 0.000000 9.646696 4.451834 3.704901 2.634106 2.822526 3.158633 2.208524 2.826092 3.217860 3.484667 2.755173 1.091166 5.484900 2.863297 6.697466 5.668082 3.073134 7.857503 7.005659 7.976402 3.595574 3.783717 4.351411 3.736608 3.766316 3.105511 2.533646 0.000000 11.080164 5.601696 4.131327 4.220288 4.439928 4.888301 2.163021 3.438257 4.374794 2.692628 2.781675 1.093692 6.771922 4.515878 7.933897 7.060793 4.795962 9.170381 8.431522 9.375541 4.620705 2.999012 3.718054 2.479246 3.792721 2.586863 3.110390 1.763847 0.000000 10.397212 4.691845 3.016030 3.582794 4.276980 4.136734 2.195518 2.690951 3.751766 2.794204 3.487920 1.093080 5.962411 3.500775 6.952644 6.519774 4.509939 8.254798 7.898980 8.656360 4.393719 2.578185 3.789936 3.168100 4.347551 3.790352 3.762465 1.776064 1.771206 0.000000 7.732669 2.972162 3.301010 2.137289 3.244948 2.154661 4.122836 3.162647 2.852619 5.256134 5.033889 3.782529 3.791806 1.078882 4.546861 4.418446 3.164844 5.671332 5.573016 6.099459 3.859259 5.113912 5.795886 6.052270 5.574964 5.877525 4.742592 3.381338 4.824092 3.465322 0.000000 4.888036 2.518344 4.294990 4.674867 5.722773 6.030831 6.148362 4.638600 3.917208 6.838479 6.681081 6.928486 2.144650 4.925244 1.083419 3.396692 6.391971 2.153450 3.870846 3.388084 4.414538 6.835645 6.602758 7.897055 6.417806 7.760223 6.616309 6.866884 7.979022 6.841681 4.549145 0.000000 4.868811 2.765530 4.948330 2.677141 2.575633 4.168022 4.973172 4.165666 2.629062 6.297144 4.593649 5.563186 2.169579 3.694665 3.413310 1.080868 3.545831 3.881362 2.136679 3.377665 2.237909 6.844343 6.300802 7.004202 4.500330 5.568818 3.900389 5.008621 6.412885 6.090464 4.354553 4.302743 0.000000 8.239644 5.348727 6.303099 3.133280 2.099826 2.156755 5.431391 5.367905 4.491730 6.943947 5.240339 4.823266 5.534461 3.146378 6.745819 4.968247 1.079313 7.385075 5.809597 6.962906 4.599802 7.350115 7.557282 7.273014 5.949416 5.738260 4.270390 3.745573 5.356536 5.304418 4.177292 7.354073 4.161196 0.000000 2.875966 4.484962 6.681199 6.303456 7.011599 7.426772 8.256585 6.821896 5.760762 9.078150 8.492430 9.036405 3.396569 6.598429 2.148225 3.883519 7.609044 1.082702 3.403215 2.156479 5.970368 9.202558 8.778788 10.094145 8.129440 9.580749 8.236813 8.798286 10.077804 9.070892 6.424022 2.486999 4.964018 8.383532 0.000000 2.873603 4.600949 7.087289 4.978912 4.777598 5.996641 7.389272 6.477115 4.944803 8.642452 6.936557 8.006256 3.390002 5.717432 3.870283 2.149593 5.424573 3.403961 1.082732 2.150989 4.568331 9.174478 8.518192 9.376556 6.684916 7.877136 6.235893 7.410426 8.857648 8.488139 6.266594 4.953566 2.451133 5.776128 4.298144 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6156667 0.1574039 0.1412725 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= 1.09D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 7.48D-07 NBFU= 543 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. 1 Closed 1 1 1 -1318.31799715843 -1318.31799715844 -0.000000000015 -1318.31799716 2 1.313610771953e+03 -6.434138536819e+03 2.130838488947e+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. PT1061.700S Mon Aug 16 02:34:44 2021 GINC-FLEROVIO PAULAPLA 16-Aug-2021 0 Wavefunction triadimefon CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3179972 RMSD=9.936e-10 Dipole=-1.1674569,-0.6297617,1.1251208 Quadrupole=-0.6832931,-4.3328172,5.0161103,1.3098692,-7.3038216,0.0021801 PG=C01 [X(C14H16Cl1N3O2)] 0 5.7361612484 0.1359805381 0.1339110587 0 -0.0276184612 -0.733221763 -0.8520537287 0 -2.3518895154 -1.6125080172 -1.5436728851 0 -1.2589653464 0.9985145036 0.1772073264 0 -1.2228093169 1.6488614783 1.3728853928 0 -1.6620081522 3.091203709 -0.3095798963 0 -3.566625237 -1.1760479653 0.4917760057 0 -2.340002124 -1.1403504751 -0.4305014423 0 -1.0373594207 -0.4446945475 0.074015794 0 -4.4241772324 -2.39225839 0.0992095302 0 -3.1795400877 -1.2725092282 1.9788553937 0 -4.3823051681 0.1186919206 0.2450149378 0 1.2940354352 -0.4876810174 -0.5358260018 0 -1.5225593575 1.8777961783 -0.8138396914 0 2.2085954266 -0.8815989502 -1.5151111602 0 1.7351734829 0.1043152065 0.646551078 0 -1.4730806394 2.8973832179 1.0278346174 0 3.5694820019 -0.6937896006 -1.3137880855 0 3.1040797749 0.2902208689 0.850351732 0 4.0048022708 -0.107921036 -0.1270121133 0 -0.789769522 -0.7983459419 1.0756046334 0 -4.7550283345 -2.3306169978 -0.9389306191 0 -3.8676797844 -3.3252340248 0.2259042183 0 -5.308460123 -2.4307371164 0.7404591732 0 -2.5570042122 -2.150751175 2.1739846029 0 -4.0909038646 -1.3708901953 2.5744479867 0 -2.6534568776 -0.383767485 2.3324970889 0 -3.8597579761 1.010518366 0.594634732 0 -5.3237888126 0.0478155327 0.7970535406 0 -4.6170775363 0.2409155076 -0.8155355994 0 -1.5956621646 1.5860816777 -1.8499593774 0 1.8421319932 -1.3367241562 -2.4274498844 0 1.0477836553 0.4336695505 1.4129036292 0 -1.5172214549 3.6922149263 1.7566763635 0 4.2803518421 -1.0007819589 -2.0705326945 0 3.4526273481 0.7487221514 1.7671942353 Gaussian 16 16-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/CONF10/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triadimefon CONF10 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 1671.4142463928 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 -0.0412100843 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.911751 0.000000 8.443226 2.579480 0.000000 7.048236 2.361039 3.312605 0.000000 7.228495 3.471766 4.518591 1.361582 0.000000 7.978906 4.194251 4.911601 2.186036 2.259189 0.000000 9.401666 3.811370 2.410214 3.186372 3.774909 4.741221 0.000000 8.195852 2.385493 1.209225 2.472386 3.504287 4.287231 1.535081 0.000000 6.798629 1.400153 2.389287 1.463766 2.470715 3.611081 2.665818 1.560562 0.000000 10.470228 4.794479 2.757073 4.639180 5.310523 6.153458 1.539049 2.488303 3.906939 0.000000 9.212893 4.270771 3.634393 3.477369 3.567969 5.155757 1.539657 2.554856 2.983727 2.517147 0.000000 10.119091 4.570844 3.212327 3.245603 3.687265 4.067360 1.550025 2.492491 3.396367 2.515529 2.527506 0.000000 4.535414 1.380963 3.946360 3.038915 3.813463 4.647343 5.015560 3.693684 2.410219 6.060416 5.191575 5.761792 0.000000 7.524705 3.008941 3.660965 1.350849 2.219015 1.321394 3.899846 3.150297 2.533312 5.242748 4.524285 3.520478 3.688628 0.000000 4.024731 2.337159 4.618773 4.292173 5.149591 5.676094 6.121068 4.683276 3.640389 6.991552 6.433709 6.894824 1.396636 4.693353 0.000000 4.033820 2.460634 4.944557 3.159864 3.415091 4.623476 5.456405 4.395030 2.883773 6.668588 5.274949 6.130659 1.393943 3.986327 2.422589 0.000000 7.771590 4.336431 5.265366 2.091677 1.319281 1.364528 4.611196 4.379679 3.502729 6.127938 4.604829 4.098478 4.643342 2.105652 5.856792 4.270773 0.000000 2.734749 3.626829 5.996627 5.329246 5.972628 6.534761 7.376765 5.991796 4.817783 8.293368 7.531648 8.143765 2.413579 5.726420 1.388458 2.800819 6.618698 0.000000 2.732202 3.708524 6.254545 4.471126 4.565185 5.648587 6.839359 5.772794 4.277186 8.027114 6.572635 7.512777 2.408917 5.166790 2.787556 1.396424 5.270597 2.422473 0.000000 1.767816 4.144527 6.684178 5.387393 5.715234 6.510028 7.671395 6.435414 5.057393 8.735964 7.576656 8.398412 2.767599 5.913251 2.398282 2.407210 6.353954 1.393263 1.387465 0.000000 6.659394 2.073881 3.156532 2.063000 2.502943 4.219968 2.862594 2.188274 1.090665 4.086909 2.598403 3.799625 2.652445 3.356891 3.963449 2.715552 3.758671 4.972243 4.049417 4.991081 0.000000 10.830519 4.990754 2.580014 4.954931 5.801492 6.273675 2.189122 2.739997 4.289968 1.091328 3.480694 2.745863 6.336409 5.308036 7.136084 7.110933 6.478529 8.492184 8.475606 9.073821 4.704199 0.000000 10.208929 4.756742 2.891791 5.050006 5.749133 6.806056 2.186395 2.745612 4.041199 1.093702 2.785687 3.482216 5.939297 5.801050 6.776696 6.582607 6.715517 8.037819 7.878254 8.511852 4.071939 1.770167 0.000000 11.355157 5.771044 3.824666 5.336237 5.808238 6.700076 2.161036 3.442091 4.757185 1.092995 2.721657 2.757321 6.999808 5.942419 7.999597 7.486527 6.571270 9.276571 8.842314 9.637678 4.816180 1.771062 1.772213 0.000000 8.841246 4.190953 3.762015 3.948405 4.105958 5.869174 2.190709 2.802026 3.103195 2.801670 1.094045 3.493282 4.993935 5.121168 6.158824 5.083421 5.288876 7.198689 6.305412 7.247416 2.481644 3.814958 2.625319 3.115108 0.000000 10.237094 5.353300 4.476770 4.402354 4.334584 5.841869 2.156468 3.485474 4.053903 2.698346 1.093157 2.780293 6.281038 5.350780 7.526459 6.311592 5.240531 8.617329 7.582848 8.627481 3.670399 3.702157 3.063486 2.443202 1.766749 0.000000 8.688476 4.142283 4.077431 2.915576 2.664430 4.476490 2.202235 2.881811 2.777809 3.486698 1.091645 2.756622 4.880653 4.036463 6.220247 4.726597 3.723088 7.219174 5.983330 7.103358 2.285822 4.348455 3.816320 3.711295 1.776699 1.760456 0.000000 9.646696 4.451834 3.704901 2.634106 2.822526 3.158633 2.208524 2.826092 3.217860 3.484667 2.755173 1.091166 5.484900 2.863297 6.697466 5.668082 3.073134 7.857503 7.005659 7.976402 3.595574 3.783717 4.351411 3.736608 3.766316 3.105511 2.533646 0.000000 11.080164 5.601696 4.131327 4.220288 4.439928 4.888301 2.163021 3.438257 4.374794 2.692628 2.781675 1.093692 6.771922 4.515878 7.933897 7.060793 4.795962 9.170381 8.431522 9.375541 4.620705 2.999012 3.718054 2.479246 3.792721 2.586863 3.110390 1.763847 0.000000 10.397212 4.691845 3.016030 3.582794 4.276980 4.136734 2.195518 2.690951 3.751766 2.794204 3.487920 1.093080 5.962411 3.500775 6.952644 6.519774 4.509939 8.254798 7.898980 8.656360 4.393719 2.578185 3.789936 3.168100 4.347551 3.790352 3.762465 1.776064 1.771206 0.000000 7.732669 2.972162 3.301010 2.137289 3.244948 2.154661 4.122836 3.162647 2.852619 5.256134 5.033889 3.782529 3.791806 1.078882 4.546861 4.418446 3.164844 5.671332 5.573016 6.099459 3.859259 5.113912 5.795886 6.052270 5.574964 5.877525 4.742592 3.381338 4.824092 3.465322 0.000000 4.888036 2.518344 4.294990 4.674867 5.722773 6.030831 6.148362 4.638600 3.917208 6.838479 6.681081 6.928486 2.144650 4.925244 1.083419 3.396692 6.391971 2.153450 3.870846 3.388084 4.414538 6.835645 6.602758 7.897055 6.417806 7.760223 6.616309 6.866884 7.979022 6.841681 4.549145 0.000000 4.868811 2.765530 4.948330 2.677141 2.575633 4.168022 4.973172 4.165666 2.629062 6.297144 4.593649 5.563186 2.169579 3.694665 3.413310 1.080868 3.545831 3.881362 2.136679 3.377665 2.237909 6.844343 6.300802 7.004202 4.500330 5.568818 3.900389 5.008621 6.412885 6.090464 4.354553 4.302743 0.000000 8.239644 5.348727 6.303099 3.133280 2.099826 2.156755 5.431391 5.367905 4.491730 6.943947 5.240339 4.823266 5.534461 3.146378 6.745819 4.968247 1.079313 7.385075 5.809597 6.962906 4.599802 7.350115 7.557282 7.273014 5.949416 5.738260 4.270390 3.745573 5.356536 5.304418 4.177292 7.354073 4.161196 0.000000 2.875966 4.484962 6.681199 6.303456 7.011599 7.426772 8.256585 6.821896 5.760762 9.078150 8.492430 9.036405 3.396569 6.598429 2.148225 3.883519 7.609044 1.082702 3.403215 2.156479 5.970368 9.202558 8.778788 10.094145 8.129440 9.580749 8.236813 8.798286 10.077804 9.070892 6.424022 2.486999 4.964018 8.383532 0.000000 2.873603 4.600949 7.087289 4.978912 4.777598 5.996641 7.389272 6.477115 4.944803 8.642452 6.936557 8.006256 3.390002 5.717432 3.870283 2.149593 5.424573 3.403961 1.082732 2.150989 4.568331 9.174478 8.518192 9.376556 6.684916 7.877136 6.235893 7.410426 8.857648 8.488139 6.266594 4.953566 2.451133 5.776128 4.298144 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6156667 0.1574039 0.1412725 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= 1.09D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 7.48D-07 NBFU= 543 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. 1 Closed 1 1 1 -1318.31799715842 -1318.31799716 1 1.313610771902e+03 -6.434138537971e+03 2.130838490150e+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 4.2313 293.01 0.0018 0.000 74 78 0.15832 75 78 -0.15022 76 78 0.64369 77 78 -0.11431 -1318.16249820 2 Singlet-A 4.4448 278.94 0.0129 0.000 76 78 0.10927 77 78 0.69459 3 Singlet-A 4.9110 252.46 0.0314 0.000 75 81 0.23097 77 79 0.64813 4 Singlet-A 5.2828 234.70 0.0133 0.000 77 80 0.68098 77 81 -0.17131 5 Singlet-A 5.4571 227.20 0.0028 0.000 75 78 0.67527 76 78 0.17396 6 Singlet-A 5.5600 222.99 0.2365 0.000 75 79 -0.22961 77 80 0.15932 77 81 0.62708 7 Singlet-A 5.6550 219.25 0.0236 0.000 74 78 0.67110 76 78 -0.15219 8 Singlet-A 5.7221 216.68 0.0005 0.000 77 82 0.49673 77 83 0.45246 77 84 0.17484 9 Singlet-A 5.8787 210.90 0.0104 0.000 73 78 0.44658 73 80 -0.20332 76 79 0.31484 76 80 0.35203 76 81 -0.11211 10 Singlet-A 5.9231 209.32 0.0211 0.000 73 78 -0.36127 73 80 0.15854 75 79 -0.11300 76 79 0.56756 PT33091.600S Mon Aug 16 03:09:19 2021 GINC-FLEROVIO PAULAPLA 16-Aug-2021 0 Electronic spectrum triadimefon CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3179972 RMSD=5.509e-09 PG=C01 [X(C14H16Cl1N3O2)] 0 5.7361612484 0.1359805381 0.1339110587 0 -0.0276184612 -0.733221763 -0.8520537287 0 -2.3518895154 -1.6125080172 -1.5436728851 0 -1.2589653464 0.9985145036 0.1772073264 0 -1.2228093169 1.6488614783 1.3728853928 0 -1.6620081522 3.091203709 -0.3095798963 0 -3.566625237 -1.1760479653 0.4917760057 0 -2.340002124 -1.1403504751 -0.4305014423 0 -1.0373594207 -0.4446945475 0.074015794 0 -4.4241772324 -2.39225839 0.0992095302 0 -3.1795400877 -1.2725092282 1.9788553937 0 -4.3823051681 0.1186919206 0.2450149378 0 1.2940354352 -0.4876810174 -0.5358260018 0 -1.5225593575 1.8777961783 -0.8138396914 0 2.2085954266 -0.8815989502 -1.5151111602 0 1.7351734829 0.1043152065 0.646551078 0 -1.4730806394 2.8973832179 1.0278346174 0 3.5694820019 -0.6937896006 -1.3137880855 0 3.1040797749 0.2902208689 0.850351732 0 4.0048022708 -0.107921036 -0.1270121133 0 -0.789769522 -0.7983459419 1.0756046334 0 -4.7550283345 -2.3306169978 -0.9389306191 0 -3.8676797844 -3.3252340248 0.2259042183 0 -5.308460123 -2.4307371164 0.7404591732 0 -2.5570042122 -2.150751175 2.1739846029 0 -4.0909038646 -1.3708901953 2.5744479867 0 -2.6534568776 -0.383767485 2.3324970889 0 -3.8597579761 1.010518366 0.594634732 0 -5.3237888126 0.0478155327 0.7970535406 0 -4.6170775363 0.2409155076 -0.8155355994 0 -1.5956621646 1.5860816777 -1.8499593774 0 1.8421319932 -1.3367241562 -2.4274498844 0 1.0477836553 0.4336695505 1.4129036292 0 -1.5172214549 3.6922149263 1.7566763635 0 4.2803518421 -1.0007819589 -2.0705326945 0 3.4526273481 0.7487221514 1.7671942353 Gaussian 16 16-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/CONF10/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimefon CONF10 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 1671.4142463928 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 -0.0412100843 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.911751 0.000000 8.443226 2.579480 0.000000 7.048236 2.361039 3.312605 0.000000 7.228495 3.471766 4.518591 1.361582 0.000000 7.978906 4.194251 4.911601 2.186036 2.259189 0.000000 9.401666 3.811370 2.410214 3.186372 3.774909 4.741221 0.000000 8.195852 2.385493 1.209225 2.472386 3.504287 4.287231 1.535081 0.000000 6.798629 1.400153 2.389287 1.463766 2.470715 3.611081 2.665818 1.560562 0.000000 10.470228 4.794479 2.757073 4.639180 5.310523 6.153458 1.539049 2.488303 3.906939 0.000000 9.212893 4.270771 3.634393 3.477369 3.567969 5.155757 1.539657 2.554856 2.983727 2.517147 0.000000 10.119091 4.570844 3.212327 3.245603 3.687265 4.067360 1.550025 2.492491 3.396367 2.515529 2.527506 0.000000 4.535414 1.380963 3.946360 3.038915 3.813463 4.647343 5.015560 3.693684 2.410219 6.060416 5.191575 5.761792 0.000000 7.524705 3.008941 3.660965 1.350849 2.219015 1.321394 3.899846 3.150297 2.533312 5.242748 4.524285 3.520478 3.688628 0.000000 4.024731 2.337159 4.618773 4.292173 5.149591 5.676094 6.121068 4.683276 3.640389 6.991552 6.433709 6.894824 1.396636 4.693353 0.000000 4.033820 2.460634 4.944557 3.159864 3.415091 4.623476 5.456405 4.395030 2.883773 6.668588 5.274949 6.130659 1.393943 3.986327 2.422589 0.000000 7.771590 4.336431 5.265366 2.091677 1.319281 1.364528 4.611196 4.379679 3.502729 6.127938 4.604829 4.098478 4.643342 2.105652 5.856792 4.270773 0.000000 2.734749 3.626829 5.996627 5.329246 5.972628 6.534761 7.376765 5.991796 4.817783 8.293368 7.531648 8.143765 2.413579 5.726420 1.388458 2.800819 6.618698 0.000000 2.732202 3.708524 6.254545 4.471126 4.565185 5.648587 6.839359 5.772794 4.277186 8.027114 6.572635 7.512777 2.408917 5.166790 2.787556 1.396424 5.270597 2.422473 0.000000 1.767816 4.144527 6.684178 5.387393 5.715234 6.510028 7.671395 6.435414 5.057393 8.735964 7.576656 8.398412 2.767599 5.913251 2.398282 2.407210 6.353954 1.393263 1.387465 0.000000 6.659394 2.073881 3.156532 2.063000 2.502943 4.219968 2.862594 2.188274 1.090665 4.086909 2.598403 3.799625 2.652445 3.356891 3.963449 2.715552 3.758671 4.972243 4.049417 4.991081 0.000000 10.830519 4.990754 2.580014 4.954931 5.801492 6.273675 2.189122 2.739997 4.289968 1.091328 3.480694 2.745863 6.336409 5.308036 7.136084 7.110933 6.478529 8.492184 8.475606 9.073821 4.704199 0.000000 10.208929 4.756742 2.891791 5.050006 5.749133 6.806056 2.186395 2.745612 4.041199 1.093702 2.785687 3.482216 5.939297 5.801050 6.776696 6.582607 6.715517 8.037819 7.878254 8.511852 4.071939 1.770167 0.000000 11.355157 5.771044 3.824666 5.336237 5.808238 6.700076 2.161036 3.442091 4.757185 1.092995 2.721657 2.757321 6.999808 5.942419 7.999597 7.486527 6.571270 9.276571 8.842314 9.637678 4.816180 1.771062 1.772213 0.000000 8.841246 4.190953 3.762015 3.948405 4.105958 5.869174 2.190709 2.802026 3.103195 2.801670 1.094045 3.493282 4.993935 5.121168 6.158824 5.083421 5.288876 7.198689 6.305412 7.247416 2.481644 3.814958 2.625319 3.115108 0.000000 10.237094 5.353300 4.476770 4.402354 4.334584 5.841869 2.156468 3.485474 4.053903 2.698346 1.093157 2.780293 6.281038 5.350780 7.526459 6.311592 5.240531 8.617329 7.582848 8.627481 3.670399 3.702157 3.063486 2.443202 1.766749 0.000000 8.688476 4.142283 4.077431 2.915576 2.664430 4.476490 2.202235 2.881811 2.777809 3.486698 1.091645 2.756622 4.880653 4.036463 6.220247 4.726597 3.723088 7.219174 5.983330 7.103358 2.285822 4.348455 3.816320 3.711295 1.776699 1.760456 0.000000 9.646696 4.451834 3.704901 2.634106 2.822526 3.158633 2.208524 2.826092 3.217860 3.484667 2.755173 1.091166 5.484900 2.863297 6.697466 5.668082 3.073134 7.857503 7.005659 7.976402 3.595574 3.783717 4.351411 3.736608 3.766316 3.105511 2.533646 0.000000 11.080164 5.601696 4.131327 4.220288 4.439928 4.888301 2.163021 3.438257 4.374794 2.692628 2.781675 1.093692 6.771922 4.515878 7.933897 7.060793 4.795962 9.170381 8.431522 9.375541 4.620705 2.999012 3.718054 2.479246 3.792721 2.586863 3.110390 1.763847 0.000000 10.397212 4.691845 3.016030 3.582794 4.276980 4.136734 2.195518 2.690951 3.751766 2.794204 3.487920 1.093080 5.962411 3.500775 6.952644 6.519774 4.509939 8.254798 7.898980 8.656360 4.393719 2.578185 3.789936 3.168100 4.347551 3.790352 3.762465 1.776064 1.771206 0.000000 7.732669 2.972162 3.301010 2.137289 3.244948 2.154661 4.122836 3.162647 2.852619 5.256134 5.033889 3.782529 3.791806 1.078882 4.546861 4.418446 3.164844 5.671332 5.573016 6.099459 3.859259 5.113912 5.795886 6.052270 5.574964 5.877525 4.742592 3.381338 4.824092 3.465322 0.000000 4.888036 2.518344 4.294990 4.674867 5.722773 6.030831 6.148362 4.638600 3.917208 6.838479 6.681081 6.928486 2.144650 4.925244 1.083419 3.396692 6.391971 2.153450 3.870846 3.388084 4.414538 6.835645 6.602758 7.897055 6.417806 7.760223 6.616309 6.866884 7.979022 6.841681 4.549145 0.000000 4.868811 2.765530 4.948330 2.677141 2.575633 4.168022 4.973172 4.165666 2.629062 6.297144 4.593649 5.563186 2.169579 3.694665 3.413310 1.080868 3.545831 3.881362 2.136679 3.377665 2.237909 6.844343 6.300802 7.004202 4.500330 5.568818 3.900389 5.008621 6.412885 6.090464 4.354553 4.302743 0.000000 8.239644 5.348727 6.303099 3.133280 2.099826 2.156755 5.431391 5.367905 4.491730 6.943947 5.240339 4.823266 5.534461 3.146378 6.745819 4.968247 1.079313 7.385075 5.809597 6.962906 4.599802 7.350115 7.557282 7.273014 5.949416 5.738260 4.270390 3.745573 5.356536 5.304418 4.177292 7.354073 4.161196 0.000000 2.875966 4.484962 6.681199 6.303456 7.011599 7.426772 8.256585 6.821896 5.760762 9.078150 8.492430 9.036405 3.396569 6.598429 2.148225 3.883519 7.609044 1.082702 3.403215 2.156479 5.970368 9.202558 8.778788 10.094145 8.129440 9.580749 8.236813 8.798286 10.077804 9.070892 6.424022 2.486999 4.964018 8.383532 0.000000 2.873603 4.600949 7.087289 4.978912 4.777598 5.996641 7.389272 6.477115 4.944803 8.642452 6.936557 8.006256 3.390002 5.717432 3.870283 2.149593 5.424573 3.403961 1.082732 2.150989 4.568331 9.174478 8.518192 9.376556 6.684916 7.877136 6.235893 7.410426 8.857648 8.488139 6.266594 4.953566 2.451133 5.776128 4.298144 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6156667 0.1574039 0.1412725 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= 1.02D-06 NBF= 932 NBsUse= 930 1.00D-06 EigRej= 7.66D-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 -1318.32248236479 -1318.38105768019 -0.058575315404 -1318.38102429860 0.000033381588 -1318.38136040405 -0.000336105450 -1318.38141162898 -0.000051224931 -1318.38141564230 -0.000004013320 -1318.38141624347 -0.000000601166 -1318.38141628154 -0.000000038066 -1318.38141628782 -0.000000006282 -1318.38141628787 -0.000000000048 -1318.38141628788 -0.000000000018 -1318.38141628781 0.000000000074 -1318.38141629 12 1.313330676384e+03 -6.434251906271e+03 2.131168534838e+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. PT19118.900S Mon Aug 16 03:29:18 2021 GINC-FLEROVIO PAULAPLA 16-Aug-2021 0 Single Point triadimefon CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1318.3814163 RMSD=3.307e-09 Dipole=-1.1816314,-0.6302153,1.0909552 Quadrupole=-1.0655889,-4.0431443,5.1087332,1.2477898,-7.1877189,-0.0570171 PG=C01 [X(C14H16Cl1N3O2)] 0 5.7361612484 0.1359805381 0.1339110587 0 -0.0276184612 -0.733221763 -0.8520537287 0 -2.3518895154 -1.6125080172 -1.5436728851 0 -1.2589653464 0.9985145036 0.1772073264 0 -1.2228093169 1.6488614783 1.3728853928 0 -1.6620081522 3.091203709 -0.3095798963 0 -3.566625237 -1.1760479653 0.4917760057 0 -2.340002124 -1.1403504751 -0.4305014423 0 -1.0373594207 -0.4446945475 0.074015794 0 -4.4241772324 -2.39225839 0.0992095302 0 -3.1795400877 -1.2725092282 1.9788553937 0 -4.3823051681 0.1186919206 0.2450149378 0 1.2940354352 -0.4876810174 -0.5358260018 0 -1.5225593575 1.8777961783 -0.8138396914 0 2.2085954266 -0.8815989502 -1.5151111602 0 1.7351734829 0.1043152065 0.646551078 0 -1.4730806394 2.8973832179 1.0278346174 0 3.5694820019 -0.6937896006 -1.3137880855 0 3.1040797749 0.2902208689 0.850351732 0 4.0048022708 -0.107921036 -0.1270121133 0 -0.789769522 -0.7983459419 1.0756046334 0 -4.7550283345 -2.3306169978 -0.9389306191 0 -3.8676797844 -3.3252340248 0.2259042183 0 -5.308460123 -2.4307371164 0.7404591732 0 -2.5570042122 -2.150751175 2.1739846029 0 -4.0909038646 -1.3708901953 2.5744479867 0 -2.6534568776 -0.383767485 2.3324970889 0 -3.8597579761 1.010518366 0.594634732 0 -5.3237888126 0.0478155327 0.7970535406 0 -4.6170775363 0.2409155076 -0.8155355994 0 -1.5956621646 1.5860816777 -1.8499593774 0 1.8421319932 -1.3367241562 -2.4274498844 0 1.0477836553 0.4336695505 1.4129036292 0 -1.5172214549 3.6922149263 1.7566763635 0 4.2803518421 -1.0007819589 -2.0705326945 0 3.4526273481 0.7487221514 1.7671942353