Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization imibenconazole_cis CONF4 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564779/Gau-1328.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564779/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF4 #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 imibenconazole_cis CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.731 1.7339 1.7317 1.814 1.7524 1.334 1.4347 1.3362 1.2571 1.3836 1.308 1.3088 1.3485 1.5147 1.0907 1.0911 1.5013 1.0922 1.0895 1.3905 1.3903 1.3864 1.0833 1.386 1.0823 1.395 1.3957 1.3859 1.0816 1.3852 1.0816 1.079 1.3857 1.3814 1.0817 1.383 1.0813 1.3861 1.0814 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.1487 120.6073 110.0899 129.2846 127.3715 102.4317 102.6443 112.211 109.1155 108.7407 110.5595 109.0918 106.9672 113.7254 103.9295 108.9438 111.1903 111.3083 107.3149 119.7826 111.9832 128.2334 121.3254 120.0882 118.5846 121.0433 120.2805 118.6726 121.2135 119.8557 118.927 123.1048 118.9382 117.6604 119.17 120.1019 120.728 119.038 120.0908 120.8671 109.891 122.9899 127.1169 119.2862 118.9077 121.8041 121.4394 118.6644 119.8959 119.5442 119.5084 120.9473 118.8141 120.1928 120.9911 119.2874 119.844 120.8671 119.292 119.7268 120.9802 114.9417 121.7922 123.2659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -64.5726 174.3761 60.2135 -2.7972 177.5046 -178.7754 -0.187 63.0136 -59.873 -176.2153 -115.2736 121.8398 5.4975 0.3619 179.857 178.7923 -1.7127 178.1657 -2.1906 77.7136 -108.694 -0.0437 -179.8648 -0.3564 -179.8253 0.253 -179.929 -144.1776 36.1558 -22.1094 158.224 95.2542 -84.4124 -54.892 125.5927 62.0061 -117.5092 -178.4004 2.0843 -179.974 0.7296 -0.4516 -179.748 179.6389 -1.0804 0.1104 179.3911 0.262 -179.6645 179.5696 -0.357 0.4118 179.6773 -178.8754 0.3901 -6.292 174.2354 -179.9612 0.5662 -175.3007 4.9145 -1.3593 178.8558 -179.6341 0.2773 0.292 -179.7966 179.3028 -0.6087 0.0432 -179.8683 -179.082 0.4176 0.3926 179.8922 1.1755 -179.2531 -179.0423 0.5291 179.7635 -0.6016 0.268 179.903 179.4668 -0.1665 -0.1 -179.7334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2799.6300621173 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.18D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.94D-07 NBFU= 657 Berny optimization. local minimum Step number 17 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00447 0.00677 0.01167 0.01443 0.01626 0.01828 0.02037 0.02191 0.02215 0.02235 0.02236 0.02256 0.02263 0.02266 0.02272 0.02277 0.02279 0.02282 0.02292 0.02298 0.02302 0.02336 0.02386 0.02433 0.02604 0.02638 0.03200 0.04177 0.05682 0.06489 0.06748 0.06796 0.06934 0.08413 0.10250 0.11827 0.13132 0.14168 0.15804 0.15914 0.15989 0.15999 0.16001 0.16003 0.16005 0.16013 0.16027 0.18014 0.21021 0.22005 0.22453 0.23024 0.23361 0.23662 0.23715 0.23968 0.24257 0.24812 0.24965 0.24995 0.25006 0.25116 0.25308 0.25785 0.26869 0.28306 0.29437 0.30183 0.31457 0.32060 0.32196 0.32451 0.34502 0.34566 0.34821 0.35013 0.35343 0.35623 0.35759 0.35798 0.35813 0.35824 0.35849 0.35914 0.36138 0.36343 0.41042 0.43224 0.43315 0.43396 0.43968 0.46269 0.47417 0.47541 0.47769 0.47987 0.48124 0.48264 0.48453 0.49109 0.51085 0.54461 0.55547 0.61288 0.63696 0.66562 0.89307 -6.15869098e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.33188 3.34220 3.33359 3.49135 3.34282 2.56708 2.74453 2.54505 2.39678 2.64728 2.49672 2.50074 2.57497 2.88970 2.06152 2.06304 2.84537 2.06374 2.05865 2.64454 2.64082 2.62993 2.05030 2.63399 2.04584 2.65052 2.65013 2.63019 2.04638 2.62620 2.04635 2.03851 2.62934 2.62220 2.04655 2.62384 2.04419 2.63010 2.04544 2.03963 1.78004 2.11208 1.91627 2.25483 2.16355 1.79085 1.79869 1.96013 1.89863 1.88201 1.93392 1.90046 1.88661 1.98278 1.80145 1.87860 1.94314 1.95438 1.89535 2.10876 1.96019 2.21410 2.10356 2.10720 2.07241 2.11372 2.09175 2.07771 2.11193 2.08913 2.08209 2.14320 2.08215 2.05435 2.07264 2.10615 2.10439 2.07432 2.10412 2.10472 1.91892 2.14347 2.22070 2.09115 2.06525 2.12679 2.11888 2.06617 2.09787 2.08054 2.08134 2.12130 2.06838 2.10074 2.11405 2.07795 2.10010 2.10512 2.07672 2.08716 2.11929 2.00005 2.12744 2.15569 -1.29611 2.88058 0.87813 -0.03988 3.11862 -3.13637 -0.00000 1.06350 -1.08376 -3.12583 -2.07176 2.06417 0.02210 0.00150 -3.12681 3.13732 0.00901 -3.13160 -0.00955 1.38742 -1.84598 -0.00150 3.14023 -0.00224 3.12533 0.00239 -3.13935 -2.32078 0.83896 -0.19350 2.96624 1.87929 -1.24415 -1.20617 1.94015 0.81857 -2.31829 2.94420 -0.19267 3.13975 0.00355 -0.00647 3.14051 3.14031 -0.01060 0.00336 3.13564 0.00161 -3.14101 3.13786 -0.00476 0.00451 3.13899 -3.12781 0.00668 -0.06006 3.08229 -3.11123 0.03111 -3.09671 0.06989 -0.04227 3.12433 -3.13611 0.00659 0.00650 -3.13398 3.13309 -0.00961 -0.00138 3.13910 3.14007 -0.00781 -0.00226 3.13304 0.02439 -3.11298 3.14053 0.00316 3.12758 -0.01698 -0.00766 3.13096 -3.13843 0.00615 -0.00108 -3.13968 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00022 0.00022 0.00022 -0.00010 -0.00008 -0.00006 -0.00009 0.00015 0.00017 0.00018 0.00019 0.00021 0.00022 0.00007 0.00004 0.00004 0.00000 0.00008 0.00006 0.00009 0.00006 0.00008 0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00017 -0.00014 -0.00018 -0.00016 -0.00020 -0.00018 0.00014 0.00012 0.00015 0.00013 0.00014 0.00012 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00005 -0.00005 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 3.33187 3.34222 3.33359 3.49135 3.34285 2.56709 2.74452 2.54505 2.39677 2.64728 2.49671 2.50074 2.57498 2.88969 2.06152 2.06305 2.84538 2.06374 2.05865 2.64455 2.64081 2.62993 2.05030 2.63399 2.04585 2.65051 2.65013 2.63019 2.04638 2.62620 2.04635 2.03850 2.62935 2.62220 2.04655 2.62384 2.04419 2.63011 2.04544 2.03963 1.78004 2.11204 1.91626 2.25487 2.16358 1.79086 1.79869 1.96012 1.89862 1.88204 1.93391 1.90046 1.88660 1.98278 1.80145 1.87860 1.94314 1.95437 1.89535 2.10873 1.96019 2.21412 2.10357 2.10719 2.07241 2.11372 2.09175 2.07770 2.11193 2.08913 2.08208 2.14319 2.08214 2.05436 2.07264 2.10615 2.10440 2.07432 2.10412 2.10473 1.91893 2.14347 2.22070 2.09113 2.06527 2.12678 2.11887 2.06618 2.09787 2.08054 2.08134 2.12131 2.06837 2.10074 2.11406 2.07796 2.10009 2.10513 2.07673 2.08716 2.11930 2.00004 2.12745 2.15570 -1.29588 2.88080 0.87835 -0.03998 3.11854 -3.13643 -0.00009 1.06365 -1.08359 -3.12565 -2.07156 2.06438 0.02232 0.00157 -3.12677 3.13735 0.00901 -3.13151 -0.00949 1.38751 -1.84591 -0.00143 3.14024 -0.00227 3.12534 0.00235 -3.13932 -2.32095 0.83881 -0.19368 2.96608 1.87909 -1.24433 -1.20603 1.94027 0.81872 -2.31817 2.94434 -0.19255 3.13972 0.00354 -0.00649 3.14052 3.14034 -0.01058 0.00337 3.13564 0.00162 -3.14099 3.13784 -0.00476 0.00451 3.13898 -3.12779 0.00667 -0.06011 3.08224 -3.11125 0.03110 -3.09668 0.06991 -0.04226 3.12433 -3.13610 0.00660 0.00650 -3.13399 3.13308 -0.00962 -0.00138 3.13910 3.14009 -0.00780 -0.00224 3.13305 0.02440 -3.11296 3.14055 0.00318 3.12760 -0.01697 -0.00765 3.13096 -3.13846 0.00613 -0.00110 -3.13970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001325 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.470298e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7632 1.7686 1.7641 1.8475 1.7689 1.3584 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.989 121.013 109.794 129.1922 123.9624 102.6081 103.0572 112.3071 108.7834 107.8313 110.8053 108.8882 108.095 113.6049 103.2156 107.6356 111.3337 111.9778 108.5958 120.823 112.3105 126.8584 120.5251 120.7339 118.7405 121.1071 119.8483 119.0438 121.0046 119.6984 119.2948 122.7962 119.2981 117.7057 118.7536 120.6735 120.5729 118.8499 120.5573 120.5916 109.9463 122.8118 127.2369 119.8141 118.3301 121.8558 121.4026 118.3827 120.1991 119.2062 119.2521 121.5417 118.5094 120.3633 121.1263 119.058 120.3268 120.6148 118.9875 119.5856 121.4266 114.5942 121.8936 123.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -74.2615 165.0453 50.3133 -2.2848 178.6838 -179.7008 -0.0001 60.9338 -62.0948 -179.0968 -118.7029 118.2685 1.2665 0.0859 -179.1531 179.755 0.516 -179.4272 -0.5472 79.4932 -105.7666 -0.0862 179.9219 -0.1285 179.0682 0.1369 -179.8714 -132.971 48.0687 -11.0866 169.953 107.6756 -71.2848 -69.1086 111.1622 46.9008 -132.8284 168.6901 -11.0391 179.8946 0.2034 -0.3708 179.938 179.9264 -0.6073 0.1925 179.6587 0.0923 -179.9664 179.7859 -0.2728 0.2583 179.8508 -179.21 0.3825 -3.4409 176.602 -178.2602 1.7827 -177.4285 4.0042 -2.4217 179.011 -179.6861 0.3774 0.3725 -179.564 179.5131 -0.5504 -0.0793 179.8572 179.913 -0.4477 -0.1293 179.5101 1.3974 -178.3605 179.939 0.1811 179.1974 -0.9728 -0.4391 179.3907 -179.819 0.3522 -0.0619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0532380982 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.957604 0.000000 5.372697 8.553899 0.000000 4.673863 6.952087 8.465044 0.000000 3.896793 7.624827 6.000885 3.907123 0.000000 3.021387 6.189080 5.898874 2.615286 2.942568 0.000000 4.978451 6.752220 6.144604 4.271367 1.333967 3.350836 0.000000 4.852636 8.277065 4.925285 6.014096 2.165292 4.509380 2.239859 0.000000 3.541458 7.811017 6.894134 2.711513 1.434743 2.496276 2.405594 3.566037 0.000000 5.150577 6.014039 8.520567 1.813971 5.123973 2.813978 5.308422 7.028032 4.155059 0.000000 3.361678 6.785274 6.792980 1.752393 2.448614 1.257124 3.006781 4.437188 1.514672 2.755113 0.000000 5.765288 4.512806 8.130072 2.781350 5.237498 2.959480 5.072354 6.884749 4.625751 1.501309 3.227408 0.000000 6.786868 3.987368 8.788494 3.259796 5.457928 3.822140 5.002955 7.043704 4.981763 2.521485 3.835949 1.390458 0.000000 5.723547 3.985220 7.402381 3.886414 5.683595 3.118051 5.499218 7.031103 5.290238 2.505893 3.852907 1.390254 2.390811 0.000000 2.702723 6.400608 4.519343 3.958629 2.886635 1.383616 3.282912 3.796785 3.035985 4.129708 2.367760 4.037485 4.831341 3.816124 0.000000 7.629944 2.701246 8.784491 4.553828 6.072831 4.622213 5.364523 7.332873 5.885541 3.798786 4.828938 2.417347 1.386372 2.770777 5.349438 0.000000 6.698040 2.700208 7.391515 5.027812 6.284428 4.059618 5.840595 7.327860 6.156210 3.789271 4.847240 2.418893 2.774033 1.386025 4.452046 2.411195 0.000000 3.814033 8.468108 5.284868 5.103462 1.336233 3.760373 2.188501 1.308794 2.504352 6.243210 3.523673 6.354900 6.667928 6.615050 3.245778 7.194212 7.151478 0.000000 1.730953 7.683024 3.977675 4.823197 3.373276 2.443133 4.106743 3.924883 3.539999 5.098854 3.213517 5.248413 6.153033 4.969621 1.395022 6.726616 5.660418 3.249477 0.000000 3.986217 5.518877 3.983280 4.832381 3.404737 2.393948 3.281479 3.749426 3.948726 4.814712 3.351967 4.275019 4.834221 3.815737 1.395655 4.980935 3.998328 3.680782 2.387807 0.000000 7.578059 1.733879 8.107763 5.285668 6.450104 4.709092 5.763893 7.462665 6.406160 4.280197 5.251559 2.778957 2.390731 2.388238 5.169988 1.385872 1.385205 7.413207 6.494781 4.584599 0.000000 2.689885 8.168797 2.693524 6.174789 4.193440 3.707645 4.784477 4.019700 4.688072 6.381815 4.522607 6.367479 7.221451 5.895768 2.429804 7.611033 6.361704 3.687997 1.385739 2.773875 7.206400 0.000000 4.495429 6.156844 2.701952 6.175059 4.202890 3.668812 4.073959 3.827916 4.993954 6.152635 4.613934 5.582962 6.121926 4.954544 2.422297 6.104388 4.929288 4.059419 2.764555 1.381440 5.529308 2.409907 0.000000 3.972796 7.482420 1.731691 6.736312 4.536729 4.167670 4.753167 3.957788 5.293989 6.818062 5.077955 6.494876 7.193808 5.877389 2.787652 7.329769 6.037893 4.055031 2.383370 2.388123 6.778594 1.383030 1.386116 0.000000 5.402880 7.214458 5.494973 5.526553 2.059486 4.232743 1.307972 1.348540 3.437167 6.471230 4.116017 6.134292 6.079304 6.358168 3.749827 6.248472 6.529593 2.074655 4.333751 3.459664 6.464352 4.635770 3.803782 4.380307 0.000000 4.546838 8.084511 7.895993 2.670181 2.067119 3.324186 2.701634 4.137010 1.090686 4.357770 2.155028 4.873375 4.995095 5.760191 4.035110 5.946893 6.612557 3.196126 4.627812 4.830566 6.679659 5.766435 5.918757 6.314560 3.831994 0.000000 2.985790 8.749440 6.976879 3.224740 2.062732 2.976574 3.290415 3.891381 1.091088 4.655807 2.136775 5.347932 5.871251 5.947321 3.379054 6.845751 6.916549 2.633229 3.460877 4.496646 7.306245 4.590687 5.409764 5.438760 4.109490 1.753463 0.000000 6.044646 6.493419 9.603768 2.331823 6.031842 3.885730 6.205259 8.009131 4.961159 1.092245 3.680161 2.152300 2.858608 3.215586 5.215184 4.164706 4.418756 7.194410 6.141269 5.896944 4.786633 7.439866 7.235627 7.904554 7.417146 4.990547 5.415873 0.000000 4.549032 6.481609 8.131341 2.400163 5.337298 2.694237 5.700359 7.153860 4.368437 1.089527 2.922378 2.151695 3.422938 2.601313 3.884271 4.568735 3.986038 6.301575 4.640423 4.717405 4.778155 5.903773 5.964605 6.460281 6.770552 4.775470 4.668496 1.757392 0.000000 7.131267 4.831124 9.500552 3.027833 5.495333 4.257396 5.063128 7.223390 4.893702 2.739304 3.941318 2.150768 1.083259 3.379212 5.380734 2.129934 3.857174 6.786332 6.663406 5.517486 3.366382 7.808124 6.841215 7.869864 6.234586 4.674111 5.790057 2.832183 3.793100 0.000000 5.189252 4.831598 7.070895 4.137441 5.882460 3.051269 5.906502 7.194092 5.433620 2.705892 3.961180 2.145318 3.375583 1.082330 3.628070 3.853005 2.131600 6.684689 4.554607 3.822772 3.365173 5.453399 4.857194 5.572169 6.707799 6.040058 5.917873 3.444943 2.340598 4.280722 0.000000 8.501953 2.852826 9.490463 5.202217 6.541470 5.481993 5.686825 7.719711 6.430896 4.664236 5.545952 3.394876 2.143861 3.852407 6.184683 1.081639 3.392968 7.681325 7.577123 5.741931 2.149992 8.433345 6.811211 8.085412 6.529913 6.350742 7.447424 4.921273 5.524854 2.448660 4.934632 0.000000 6.960996 2.853808 7.064116 5.925416 6.882940 4.617306 6.463070 7.705857 6.862473 4.648769 5.570129 3.395690 3.855575 2.143371 4.748625 3.393929 1.081566 7.604609 5.818104 4.150355 2.150782 6.323786 4.823899 5.880575 6.997278 7.426084 7.558224 5.300137 4.651416 4.938726 2.451844 4.290668 0.000000 3.343340 9.331419 5.367990 5.444656 2.126018 4.126115 3.214045 2.140477 2.839795 6.612035 3.889994 6.913228 7.375918 7.151532 3.589121 8.009694 7.808120 1.079029 3.182634 4.267421 8.201782 3.563213 4.551529 4.229785 3.133952 3.583760 2.525360 7.541013 6.531585 7.488552 7.079212 8.564591 8.221233 0.000000 4.838793 4.520703 4.838999 4.662291 3.672942 2.598845 3.207249 4.184844 4.160649 4.521066 3.436398 3.701132 4.034338 3.282018 2.136859 4.003657 3.245356 4.216539 3.367036 1.081677 3.616631 3.855478 2.137280 3.370593 3.539107 4.867137 4.908366 5.552907 4.628539 4.762636 3.575856 4.716376 3.525344 4.960703 0.000000 2.826571 9.221424 2.847435 6.927328 4.906764 4.582832 5.637759 4.600600 5.347808 7.187642 5.307619 7.303306 8.215073 6.837929 3.405260 8.658725 7.359008 4.217878 2.143949 3.855127 8.253996 1.081274 3.393281 2.149870 5.421183 6.422131 5.053002 8.212943 6.622586 8.773673 6.305074 9.493900 7.280886 3.835256 4.936707 0.000000 5.576811 5.807024 2.858165 6.930519 4.924229 4.528881 4.539589 4.302043 5.823016 6.824646 5.448442 6.055430 6.433830 5.346458 3.397196 6.180992 5.036236 4.789507 3.845933 2.136501 5.487335 3.392097 1.081398 2.151465 4.112438 6.667628 6.336594 7.883484 6.720575 7.196924 5.367911 6.792176 4.820483 5.386401 2.458737 4.291061 0.000000 6.373151 6.962026 5.722759 6.285800 3.099576 5.003187 2.088378 2.139696 4.421553 7.106466 4.972592 6.572732 6.354694 6.728270 4.487526 6.296967 6.684241 3.115575 5.159138 3.894050 6.459749 5.317186 4.069643 4.805182 1.078782 4.722514 5.160870 8.035236 7.472370 6.541701 7.174233 6.449913 7.104937 4.146437 3.786098 6.130575 4.093495 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2092837 0.1273984 0.1033341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.552716 0.000000 5.425248 9.868091 0.000000 4.677435 7.002079 8.511074 0.000000 4.268955 7.943795 5.982958 3.880024 0.000000 3.059413 6.629520 5.957866 2.652729 3.014198 0.000000 5.409294 7.044042 6.441997 4.157596 1.358440 3.485832 0.000000 5.505134 8.617738 5.079905 5.999138 2.186553 4.641039 2.258503 0.000000 3.630527 8.131202 6.735937 2.742494 1.452341 2.504737 2.446973 3.604357 0.000000 5.143774 6.058625 8.736113 1.847541 5.167129 2.893661 5.290348 7.094341 4.224930 0.000000 3.412031 7.077142 6.784071 1.768944 2.476606 1.268321 3.037116 4.501824 1.529161 2.810753 0.000000 5.975542 4.552927 8.642981 2.812191 5.377872 3.219565 5.151868 7.032770 4.797417 1.505706 3.397541 0.000000 7.199318 4.023744 9.648957 3.406393 5.922068 4.329057 5.432638 7.510194 5.447945 2.523104 4.258701 1.399433 0.000000 5.870003 4.025381 7.806708 3.812736 5.567528 3.158171 5.321549 6.916854 5.229347 2.524028 3.806756 1.397460 2.406664 0.000000 2.745008 7.119155 4.558492 3.991633 2.952989 1.400878 3.531602 3.984437 2.968833 4.250590 2.357174 4.395827 5.483228 3.985732 0.000000 8.155535 2.732681 9.890216 4.666751 6.570492 5.164162 5.848632 7.852687 6.363544 3.808680 5.249575 2.430565 1.391699 2.790614 6.110747 0.000000 7.001988 2.731567 8.088488 4.975849 6.253589 4.224867 5.748144 7.285843 6.179151 3.810199 4.889799 2.429485 2.788538 1.393845 4.802851 2.427398 0.000000 4.364259 8.813638 5.146899 5.131112 1.346780 3.844819 2.213205 1.323334 2.528869 6.335262 3.581315 6.530177 7.150127 6.532725 3.292230 7.714273 7.144353 0.000000 1.763153 8.456883 4.012779 4.831493 3.556632 2.461358 4.463258 4.361304 3.481765 5.180057 3.205675 5.575493 6.745217 5.179562 1.402597 7.454441 6.064034 3.499159 0.000000 4.033724 6.464165 4.021226 4.887720 3.313374 2.419069 3.439713 3.677766 3.830536 5.006245 3.334270 4.729710 5.649228 4.049998 1.402388 5.962066 4.463935 3.467660 2.400623 0.000000 8.048975 1.768618 9.149326 5.305661 6.705342 5.099662 5.982538 7.732114 6.670657 4.290029 5.497377 2.784326 2.395334 2.396554 5.797625 1.391838 1.389725 7.695301 7.136390 5.418488 0.000000 2.715333 9.141314 2.722826 6.184557 4.313962 3.734589 5.149143 4.447345 4.576949 6.501015 4.504158 6.758262 7.902907 6.186034 2.441974 8.472161 6.886161 3.835992 1.391388 2.789857 7.998090 0.000000 4.541554 7.315903 2.733748 6.221663 4.098551 3.699652 4.267796 3.754656 4.837985 6.358402 4.588411 6.069115 6.977077 5.265786 2.433111 7.176796 5.514025 3.790487 2.778575 1.387607 6.493469 2.424903 0.000000 4.005156 8.619286 1.764060 6.757603 4.524242 4.193848 5.041283 4.139064 5.134771 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3.413027 2.155723 3.873502 7.062877 1.082898 3.406984 8.383567 8.422848 6.868909 2.154791 9.433970 8.058292 9.254464 7.247791 7.011101 8.049833 4.835231 5.543234 2.470927 4.956079 0.000000 7.223513 2.870817 7.674458 5.837879 6.699458 4.660415 6.213512 7.483051 6.760060 4.679320 5.510633 3.411189 3.871412 2.156422 4.956541 3.407432 1.082880 7.431041 6.132874 4.413676 2.153069 6.768272 5.245734 6.370630 6.731401 7.352610 7.453115 5.418408 4.714413 4.956350 2.474143 4.299429 0.000000 3.874280 9.675361 4.923813 5.530320 2.133538 4.163457 3.239082 2.154644 2.857512 6.740200 3.947536 7.111933 7.859845 7.099531 3.493835 8.521790 7.823454 1.078731 3.260343 3.902798 8.487978 3.459842 4.061663 3.840947 3.161576 3.574798 2.524651 7.643966 6.602357 8.140734 6.774393 9.246059 8.074894 0.000000 4.884807 5.453642 4.880695 4.734309 3.490833 2.617659 3.211410 3.913403 4.046797 4.741115 3.418744 4.175757 4.916101 3.471290 2.140906 5.060702 3.661723 3.895084 3.378936 1.082989 4.480587 3.872807 2.147119 3.381893 3.460527 4.881114 4.641882 5.818603 4.681104 5.708056 3.304366 5.922457 3.664778 4.548137 0.000000 2.843024 10.193862 2.869695 6.925775 5.077449 4.609579 6.035241 5.142604 5.250895 7.284128 5.292560 7.670876 8.856356 7.132940 3.418826 9.485174 7.887913 4.470378 2.151215 3.871567 9.029576 1.081736 3.407940 2.156578 6.006963 6.293961 4.696694 8.230175 6.606210 9.436620 6.311897 10.457547 7.756263 3.863995 4.954499 0.000000 5.623924 7.123239 2.877762 6.991398 4.750133 4.565888 4.658362 4.039203 5.653226 7.066425 5.424856 6.579284 7.357368 5.683275 3.412156 7.358012 5.669987 4.397214 3.860959 2.147976 6.555489 3.404642 1.082399 2.154775 4.195104 6.603129 5.934172 8.156336 6.806579 8.180392 5.283825 8.173769 5.274038 4.787533 2.478898 4.302027 0.000000 6.984823 7.260473 6.356962 6.170722 3.132748 5.183017 2.101755 2.155382 4.473235 7.089905 5.026605 6.637818 6.754193 6.539454 4.847256 6.776174 6.563533 3.144543 5.708444 4.172282 6.671221 5.960688 4.478946 5.387560 1.079327 4.775477 5.198076 8.010130 7.424007 7.128068 6.754362 7.166926 6.802839 4.174801 3.820602 6.841276 4.395779 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177387 0.1065157 0.0937004 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2712.6055517854 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480283379 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 685 A 660 A 660 1069 685 105 105 2769.6659333333 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528687736 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 685 A 660 A 660 1069 685 105 105 2750.4144199536 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0510670018 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 685 A 660 A 660 1069 685 105 105 2713.4945412939 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505261489 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 685 A 660 A 660 1069 685 105 105 2733.7409319957 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503865964 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 685 A 660 A 660 1069 685 105 105 2735.5751081335 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508018744 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 685 A 660 A 660 1069 685 105 105 2736.3695130177 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0510656827 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 685 A 660 A 660 1069 685 105 105 2733.0116069815 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511149768 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 685 A 660 A 660 1069 685 105 105 2730.4209249216 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511232965 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 685 A 660 A 660 1069 685 105 105 2730.2628282903 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0509299921 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 685 A 660 A 660 1069 685 105 105 2729.9420955543 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508714492 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 685 A 660 A 660 1069 685 105 105 2729.5226650453 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508514521 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 685 A 660 A 660 1069 685 105 105 2729.4849276393 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508576326 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 685 A 660 A 660 1069 685 105 105 2729.5239180818 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508572895 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 685 A 660 A 660 1069 685 105 105 2729.5053663541 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508575651 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 685 A 660 A 660 1069 685 105 105 2729.5092588143 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508627486 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19860471688 -2653.40530682288 -0.206702106005 -2653.73925033291 -0.333943510028 -2653.77843255512 -0.039182222210 -2653.80240016881 -0.023967613689 -2653.80298119519 -0.000581026386 -2653.80312398695 -0.000142791755 -2653.80313310999 -0.000009123036 -2653.80313415717 -0.000001047186 -2653.80313436856 -0.000000211390 -2653.80313437978 -0.000000011220 -2653.80313438215 -0.000000002373 -2653.80313438174 0.000000000412 -2653.80313438181 -0.000000000070 -2653.80313438229 -0.000000000477 -2653.80313438188 0.000000000412 -2653.80313438 16 2.647017414593e+03 -1.186113145354e+04 3.760742328707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -5.89804628e-01 -2.15989574e+00 -7.22638218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000065561 -0.008331515 0.012533725 0.001213478 0.009971164 -0.011290755 -0.009818366 0.010927982 0.000145838 0.001541200 -0.012773601 0.000570591 0.001197099 -0.006374347 0.010147697 0.005725955 0.006075357 0.001383239 0.012512908 -0.001760905 -0.013440199 -0.012696201 0.007873848 -0.002922704 0.000905097 -0.007546607 0.004449331 0.006172102 0.002706346 0.004001843 -0.001403254 -0.005772225 0.000188135 0.001884976 -0.000369438 0.001740441 0.000791623 -0.004392553 -0.002169449 -0.000026424 0.002164440 0.004360962 -0.000802477 0.002051609 -0.001351792 0.000635658 -0.002862075 -0.004406801 -0.000055566 0.004619643 0.002169976 -0.007156774 -0.004877507 0.015145123 -0.001139438 0.004723012 -0.003325429 0.002941583 0.001742806 -0.004484901 -0.000789935 -0.004833818 0.005533380 -0.002957496 0.000307502 0.004254731 0.001159171 0.002530676 -0.004394260 0.004673125 -0.004999497 0.000059621 -0.003575883 0.007973414 -0.016777299 0.000302758 -0.000352550 -0.001294300 -0.000586710 0.001039500 0.000839927 0.000559763 -0.001159651 -0.000611021 -0.000918869 0.000365952 0.000266319 0.000013784 -0.000980241 0.000215814 -0.000467192 0.000029123 0.001092153 0.000188183 0.000293468 -0.001228478 -0.000062921 0.001261309 -0.000564480 0.000519706 0.000133993 0.000118800 0.000700066 -0.000680662 -0.000428129 -0.000468593 0.000040728 0.000435515 -0.000732179 0.000845104 -0.000528602 0.000085603 0.000390217 -0.000434563 0.016777299 0.004970395 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80873643004 -2653.80874444026 -0.000008010226 -2653.80874442245 0.000000017814 -2653.80874452901 -0.000000106564 -2653.80874453376 -0.000000004748 -2653.80874453448 -0.000000000719 -2653.80874453460 -0.000000000116 -2653.80874453426 0.000000000337 -2653.80874453456 -0.000000000304 -2653.80874453472 -0.000000000155 -2653.80874453 10 2.646223511554e+03 -1.171993552559e+04 3.690452813851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT197009S Thu Jul 22 22:21:28 2021 -3.18351671e-01 -2.02433795e+00 -6.31365583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087445 2.477E-9 3.989E-6 -5.6402252,7.2015891,-1.5613639,-0.4225372,0.4098042,-2.7835236 C01 [X(C17H13Cl3N4S1)] 0.8060759 -1.5715592 1.2158774 -0.000000911 0.000002767 -0.000007440 0.000003574 -0.000000505 0.000002349 0.000002611 0.000000300 -0.000002948 0.000003284 -0.000001986 0.000003559 -0.000008183 -0.000006565 0.000011374 0.000004409 -0.000003441 -0.000003615 0.000001284 0.000010617 -0.000004857 0.000003776 0.000001585 -0.000000971 0.000002933 0.000003614 -0.000008685 -0.000003792 -0.000002977 0.000005315 -0.000009566 -0.000000900 -0.000000186 0.000000666 0.000002383 0.000001305 0.000000991 -0.000001086 0.000001748 0.000000542 -0.000002957 0.000001361 -0.000012929 0.000006974 0.000007783 0.000001407 -0.000001449 0.000003838 0.000002680 -0.000002508 0.000000151 -0.000000841 0.000007711 -0.000003922 0.000004985 -0.000007757 0.000004938 0.000002483 -0.000000649 -0.000004596 0.000001012 -0.000000140 0.000004970 -0.000002062 0.000004390 -0.000005346 0.000002946 -0.000000009 -0.000001434 -0.000005205 0.000002828 0.000001659 0.000002719 -0.000006156 -0.000011356 -0.000001046 0.000000692 -0.000003290 -0.000003442 -0.000003526 0.000001400 -0.000000934 -0.000002419 0.000002621 -0.000000647 -0.000001386 0.000001392 0.000000967 -0.000000254 0.000001575 0.000000574 -0.000000555 0.000003301 0.000002435 -0.000001368 0.000003357 0.000001761 -0.000000720 0.000003947 -0.000000195 0.000001904 -0.000003719 0.000000514 0.000001150 0.000000115 -0.000002688 0.000000776 -0.000001486 0.000001852 -0.000000869 -0.000001951 0.000002035 0.000002490 -0.000002257 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization imibenconazole_cis CONF4 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7632 1.7686 1.7641 1.8475 1.7689 1.3584 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.989 121.013 109.794 129.1922 123.9624 102.6081 103.0572 112.3071 108.7834 107.8313 110.8053 108.8882 108.095 113.6049 103.2156 107.6356 111.3337 111.9778 108.5958 120.823 112.3105 126.8584 120.5251 120.7339 118.7405 121.1071 119.8483 119.0438 121.0046 119.6984 119.2948 122.7962 119.2981 117.7057 118.7536 120.6735 120.5729 118.8499 120.5573 120.5916 109.9463 122.8118 127.2369 119.8141 118.3301 121.8558 121.4026 118.3827 120.1991 119.2062 119.2521 121.5417 118.5094 120.3633 121.1263 119.058 120.3268 120.6148 118.9875 119.5856 121.4266 114.5942 121.8936 123.5122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -74.2615 165.0453 50.3133 -2.2848 178.6838 -179.7008 -0.0001 60.9338 -62.0948 -179.0968 -118.7029 118.2685 1.2665 0.0859 -179.1531 179.755 0.516 -179.4272 -0.5472 79.4932 -105.7666 -0.0862 179.9219 -0.1285 179.0682 0.1369 -179.8714 -132.971 48.0687 -11.0866 169.953 107.6756 -71.2848 -69.1086 111.1622 46.9008 -132.8284 168.6901 -11.0391 179.8946 0.2034 -0.3708 179.938 179.9264 -0.6073 0.1925 179.6587 0.0923 -179.9664 179.7859 -0.2728 0.2583 179.8508 -179.21 0.3825 -3.4409 176.602 -178.2602 1.7827 -177.4285 4.0042 -2.4217 179.011 -179.6861 0.3774 0.3725 -179.564 179.5131 -0.5504 -0.0793 179.8572 179.913 -0.4477 -0.1293 179.5101 1.3974 -178.3605 179.939 0.1811 179.1974 -0.9728 -0.4391 179.3907 -179.819 0.3522 -0.0619 -179.8907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00327 0.00453 0.00664 0.00842 0.00980 0.01468 0.01611 0.01701 0.01714 0.01745 0.01778 0.01920 0.02044 0.02209 0.02297 0.02388 0.02459 0.02523 0.02566 0.02642 0.02687 0.02722 0.02893 0.02919 0.02926 0.03083 0.03657 0.04103 0.04886 0.05022 0.05663 0.05837 0.07025 0.07303 0.08667 0.09105 0.09128 0.10888 0.11222 0.11236 0.11524 0.11625 0.11680 0.11857 0.12185 0.12552 0.12746 0.13605 0.14260 0.15148 0.15302 0.15509 0.16454 0.17260 0.17834 0.18170 0.18406 0.19139 0.19385 0.19436 0.19979 0.20117 0.20722 0.21200 0.23322 0.23551 0.24764 0.24915 0.25103 0.25285 0.25483 0.27421 0.29304 0.31570 0.32644 0.33390 0.33732 0.33991 0.34526 0.34899 0.35536 0.35847 0.35962 0.36079 0.36153 0.36201 0.36363 0.36903 0.37093 0.37209 0.37399 0.40305 0.41110 0.41808 0.42302 0.44433 0.44707 0.45709 0.46262 0.46321 0.46577 0.48079 0.49899 0.50436 0.50985 0.55682 0.57495 0.81699 Angle between quadratic step and forces= 68.46 degrees. 1 2 0.00031408 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.33188 3.34220 3.33359 3.49135 3.34282 2.56708 2.74453 2.54505 2.39678 2.64728 2.49672 2.50074 2.57497 2.88970 2.06152 2.06304 2.84537 2.06374 2.05865 2.64454 2.64082 2.62993 2.05030 2.63399 2.04584 2.65052 2.65013 2.63019 2.04638 2.62620 2.04635 2.03851 2.62934 2.62220 2.04655 2.62384 2.04419 2.63010 2.04544 2.03963 1.78004 2.11208 1.91627 2.25483 2.16355 1.79085 1.79869 1.96013 1.89863 1.88201 1.93392 1.90046 1.88661 1.98278 1.80145 1.87860 1.94314 1.95438 1.89535 2.10876 1.96019 2.21410 2.10356 2.10720 2.07241 2.11372 2.09175 2.07771 2.11193 2.08913 2.08209 2.14320 2.08215 2.05435 2.07264 2.10615 2.10439 2.07432 2.10412 2.10472 1.91892 2.14347 2.22070 2.09115 2.06525 2.12679 2.11888 2.06617 2.09787 2.08054 2.08134 2.12130 2.06838 2.10074 2.11405 2.07795 2.10010 2.10512 2.07672 2.08716 2.11929 2.00005 2.12744 2.15569 -1.29611 2.88058 0.87813 -0.03988 3.11862 -3.13637 -0.00000 1.06350 -1.08376 -3.12583 -2.07176 2.06417 0.02210 0.00150 -3.12681 3.13732 0.00901 -3.13160 -0.00955 1.38742 -1.84598 -0.00150 3.14023 -0.00224 3.12533 0.00239 -3.13935 -2.32078 0.83896 -0.19350 2.96624 1.87929 -1.24415 -1.20617 1.94015 0.81857 -2.31829 2.94420 -0.19267 3.13975 0.00355 -0.00647 3.14051 3.14031 -0.01060 0.00336 3.13564 0.00161 -3.14101 3.13786 -0.00476 0.00451 3.13899 -3.12781 0.00668 -0.06006 3.08229 -3.11123 0.03111 -3.09671 0.06989 -0.04227 3.12433 -3.13611 0.00659 0.00650 -3.13398 3.13309 -0.00961 -0.00138 3.13910 3.14007 -0.00781 -0.00226 3.13304 0.02439 -3.11298 3.14053 0.00316 3.12758 -0.01698 -0.00766 3.13096 -3.13843 0.00615 -0.00108 -3.13968 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -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 -0.00001 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0.00007 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00022 0.00023 0.00023 -0.00011 -0.00010 -0.00008 -0.00006 0.00029 0.00033 0.00035 0.00027 0.00031 0.00033 0.00004 0.00004 0.00006 0.00005 0.00011 0.00011 0.00016 0.00014 0.00006 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00014 -0.00013 -0.00019 -0.00019 -0.00020 -0.00020 0.00016 0.00012 0.00014 0.00010 0.00014 0.00010 -0.00008 -0.00006 -0.00003 -0.00002 0.00007 0.00007 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 0.00000 -0.00001 -0.00000 0.00004 0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00007 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00022 0.00023 0.00023 -0.00011 -0.00010 -0.00008 -0.00006 0.00029 0.00033 0.00035 0.00027 0.00031 0.00033 0.00004 0.00004 0.00006 0.00005 0.00011 0.00011 0.00016 0.00014 0.00006 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00014 -0.00013 -0.00019 -0.00019 -0.00020 -0.00020 0.00016 0.00012 0.00014 0.00010 0.00014 0.00010 -0.00008 -0.00006 -0.00003 -0.00002 0.00007 0.00007 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 3.33184 3.34221 3.33358 3.49135 3.34286 2.56711 2.74452 2.54505 2.39677 2.64729 2.49670 2.50073 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64455 2.64081 2.62993 2.05030 2.63399 2.04585 2.65051 2.65013 2.63019 2.04638 2.62619 2.04635 2.03850 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78004 2.11202 1.91625 2.25490 2.16357 1.79086 1.79870 1.96015 1.89859 1.88204 1.93389 1.90048 1.88660 1.98277 1.80144 1.87862 1.94314 1.95437 1.89535 2.10872 1.96020 2.21412 2.10357 2.10720 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14315 2.08216 2.05439 2.07264 2.10615 2.10439 2.07432 2.10411 2.10473 1.91893 2.14347 2.22070 2.09113 2.06529 2.12676 2.11886 2.06619 2.09787 2.08054 2.08135 2.12130 2.06838 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00003 2.12746 2.15569 -1.29588 2.88082 0.87836 -0.03999 3.11852 -3.13645 -0.00006 1.06378 -1.08343 -3.12548 -2.07149 2.06449 0.02244 0.00154 -3.12678 3.13738 0.00906 -3.13148 -0.00944 1.38757 -1.84584 -0.00145 3.14024 -0.00225 3.12533 0.00236 -3.13933 -2.32092 0.83882 -0.19369 2.96605 1.87909 -1.24435 -1.20601 1.94027 0.81872 -2.31819 2.94434 -0.19257 3.13968 0.00349 -0.00651 3.14049 3.14038 -0.01053 0.00339 3.13567 0.00161 -3.14099 3.13785 -0.00476 0.00451 3.13898 -3.12780 0.00666 -0.06009 3.08226 -3.11124 0.03111 -3.09669 0.06991 -0.04227 3.12433 -3.13608 0.00662 0.00652 -3.13396 3.13306 -0.00964 -0.00140 3.13908 3.14009 -0.00780 -0.00225 3.13305 0.02440 -3.11294 3.14053 0.00319 3.12760 -0.01698 -0.00765 3.13096 -3.13845 0.00614 -0.00113 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001493 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.374550e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7632 1.7686 1.7641 1.8475 1.7689 1.3584 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.989 121.013 109.794 129.1922 123.9624 102.6081 103.0572 112.3071 108.7834 107.8313 110.8053 108.8882 108.095 113.6049 103.2156 107.6356 111.3337 111.9778 108.5958 120.823 112.3105 126.8584 120.5251 120.7339 118.7405 121.1071 119.8483 119.0438 121.0046 119.6984 119.2948 122.7962 119.2981 117.7057 118.7536 120.6735 120.5729 118.8499 120.5573 120.5916 109.9463 122.8118 127.2369 119.8141 118.3301 121.8558 121.4026 118.3827 120.1991 119.2062 119.2521 121.5417 118.5094 120.3633 121.1263 119.058 120.3268 120.6148 118.9875 119.5856 121.4266 114.5942 121.8936 123.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -74.2615 165.0453 50.3133 -2.2848 178.6838 -179.7008 -0.0001 60.9338 -62.0948 -179.0968 -118.7029 118.2685 1.2665 0.0859 -179.1531 179.755 0.516 -179.4272 -0.5472 79.4932 -105.7666 -0.0862 179.9219 -0.1285 179.0682 0.1369 -179.8714 -132.971 48.0687 -11.0866 169.953 107.6756 -71.2848 -69.1086 111.1622 46.9008 -132.8284 168.6901 -11.0391 179.8946 0.2034 -0.3708 179.938 179.9264 -0.6073 0.1925 179.6587 0.0923 -179.9664 179.7859 -0.2728 0.2583 179.8508 -179.21 0.3825 -3.4409 176.602 -178.2602 1.7827 -177.4285 4.0042 -2.4217 179.011 -179.6861 0.3774 0.3725 -179.564 179.5131 -0.5504 -0.0793 179.8572 179.913 -0.4477 -0.1293 179.5101 1.3974 -178.3605 179.939 0.1811 179.1974 -0.9728 -0.4391 179.3907 -179.819 0.3522 -0.0619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5092588143 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508627486 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.552716 0.000000 5.425248 9.868091 0.000000 4.677435 7.002079 8.511074 0.000000 4.268955 7.943795 5.982958 3.880024 0.000000 3.059413 6.629520 5.957866 2.652729 3.014198 0.000000 5.409294 7.044042 6.441997 4.157596 1.358440 3.485832 0.000000 5.505134 8.617738 5.079905 5.999138 2.186553 4.641039 2.258503 0.000000 3.630527 8.131202 6.735937 2.742494 1.452341 2.504737 2.446973 3.604357 0.000000 5.143774 6.058625 8.736113 1.847541 5.167129 2.893661 5.290348 7.094341 4.224930 0.000000 3.412031 7.077142 6.784071 1.768944 2.476606 1.268321 3.037116 4.501824 1.529161 2.810753 0.000000 5.975542 4.552927 8.642981 2.812191 5.377872 3.219565 5.151868 7.032770 4.797417 1.505706 3.397541 0.000000 7.199318 4.023744 9.648957 3.406393 5.922068 4.329057 5.432638 7.510194 5.447945 2.523104 4.258701 1.399433 0.000000 5.870003 4.025381 7.806708 3.812736 5.567528 3.158171 5.321549 6.916854 5.229347 2.524028 3.806756 1.397460 2.406664 0.000000 2.745008 7.119155 4.558492 3.991633 2.952989 1.400878 3.531602 3.984437 2.968833 4.250590 2.357174 4.395827 5.483228 3.985732 0.000000 8.155535 2.732681 9.890216 4.666751 6.570492 5.164162 5.848632 7.852687 6.363544 3.808680 5.249575 2.430565 1.391699 2.790614 6.110747 0.000000 7.001988 2.731567 8.088488 4.975849 6.253589 4.224867 5.748144 7.285843 6.179151 3.810199 4.889799 2.429485 2.788538 1.393845 4.802851 2.427398 0.000000 4.364259 8.813638 5.146899 5.131112 1.346780 3.844819 2.213205 1.323334 2.528869 6.335262 3.581315 6.530177 7.150127 6.532725 3.292230 7.714273 7.144353 0.000000 1.763153 8.456883 4.012779 4.831493 3.556632 2.461358 4.463258 4.361304 3.481765 5.180057 3.205675 5.575493 6.745217 5.179562 1.402597 7.454441 6.064034 3.499159 0.000000 4.033724 6.464165 4.021226 4.887720 3.313374 2.419069 3.439713 3.677766 3.830536 5.006245 3.334270 4.729710 5.649228 4.049998 1.402388 5.962066 4.463935 3.467660 2.400623 0.000000 8.048975 1.768618 9.149326 5.305661 6.705342 5.099662 5.982538 7.732114 6.670657 4.290029 5.497377 2.784326 2.395334 2.396554 5.797625 1.391838 1.389725 7.695301 7.136390 5.418488 0.000000 2.715333 9.141314 2.722826 6.184557 4.313962 3.734589 5.149143 4.447345 4.576949 6.501015 4.504158 6.758262 7.902907 6.186034 2.441974 8.472161 6.886161 3.835992 1.391388 2.789857 7.998090 0.000000 4.541554 7.315903 2.733748 6.221663 4.098551 3.699652 4.267796 3.754656 4.837985 6.358402 4.588411 6.069115 6.977077 5.265786 2.433111 7.176796 5.514025 3.790487 2.778575 1.387607 6.493469 2.424903 0.000000 4.005156 8.619286 1.764060 6.757603 4.524242 4.193848 5.041283 4.139064 5.134771 6.986969 5.045984 6.949622 7.983977 6.205756 2.794528 8.332838 6.634968 3.949279 2.389150 2.395525 7.702167 1.388476 1.391791 0.000000 5.989336 7.526056 5.903574 5.445503 2.091524 4.394010 1.321205 1.362617 3.486851 6.483366 4.172112 6.232696 6.513887 6.195153 4.045688 6.747329 6.440923 2.103024 4.816321 3.609733 6.699077 5.156484 4.023316 4.781044 0.000000 4.532686 8.422581 7.773518 2.672331 2.078385 3.358042 2.750320 4.157099 1.090910 4.418630 2.171053 5.047606 5.475436 5.719345 4.014133 6.441568 6.655165 3.197592 4.559248 4.809899 6.957422 5.655860 5.849603 6.199899 3.876976 0.000000 2.941272 9.051850 6.537697 3.360824 2.066924 2.900254 3.322374 3.911041 1.091716 4.773105 2.147331 5.536383 6.326946 5.902080 3.125885 7.304787 6.940175 2.637808 3.172754 4.184675 7.559133 4.215453 5.017431 5.012783 4.144885 1.766845 0.000000 5.919220 6.536040 9.795864 2.351298 6.055348 3.938143 6.176880 8.057425 5.003525 1.092085 3.708598 2.157831 2.764813 3.314907 5.305306 4.107745 4.499984 7.263706 6.155952 6.097712 4.795911 7.499038 7.447616 8.046892 7.417149 5.022555 5.508302 0.000000 4.438617 6.546727 8.213611 2.412409 5.311747 2.627187 5.630423 7.176341 4.345786 1.089390 2.873120 2.163718 3.427605 2.643020 3.857500 4.588255 4.031790 6.337150 4.594383 4.749964 4.806516 5.897756 6.018882 6.491636 6.741517 4.741260 4.687636 1.771494 0.000000 7.564826 4.872728 10.399428 3.276280 6.143859 4.831573 5.689012 7.869708 5.534537 2.727533 4.488362 2.155679 1.084971 3.392994 6.086901 2.140113 3.873486 7.443859 7.292219 6.389219 3.376542 8.520259 7.748473 8.699868 6.856953 5.354076 6.414167 2.642975 3.775497 0.000000 5.117955 4.874223 7.121839 3.991066 5.513743 2.769062 5.491194 6.823851 5.138062 2.726400 3.687186 2.150359 3.390104 1.082614 3.422195 3.873195 2.142796 6.344462 4.452568 3.620020 3.376537 5.421563 4.755176 5.533633 6.300808 5.784774 5.639522 3.597758 2.397735 4.291423 0.000000 9.120716 2.871499 10.785531 5.368900 7.220533 6.112916 6.381585 8.441809 7.059927 4.677840 6.071356 3.413027 2.155723 3.873502 7.062877 1.082898 3.406984 8.383567 8.422848 6.868909 2.154791 9.433970 8.058292 9.254464 7.247791 7.011101 8.049833 4.835231 5.543234 2.470927 4.956079 0.000000 7.223513 2.870817 7.674458 5.837879 6.699458 4.660415 6.213512 7.483051 6.760060 4.679320 5.510633 3.411189 3.871412 2.156422 4.956541 3.407432 1.082880 7.431041 6.132874 4.413676 2.153069 6.768272 5.245734 6.370630 6.731401 7.352610 7.453115 5.418408 4.714413 4.956350 2.474143 4.299429 0.000000 3.874280 9.675361 4.923813 5.530320 2.133538 4.163457 3.239082 2.154644 2.857512 6.740200 3.947536 7.111933 7.859845 7.099531 3.493835 8.521790 7.823454 1.078731 3.260343 3.902798 8.487978 3.459842 4.061663 3.840947 3.161576 3.574798 2.524651 7.643966 6.602357 8.140734 6.774393 9.246059 8.074894 0.000000 4.884807 5.453642 4.880695 4.734309 3.490833 2.617659 3.211410 3.913403 4.046797 4.741115 3.418744 4.175757 4.916101 3.471290 2.140906 5.060702 3.661723 3.895084 3.378936 1.082989 4.480587 3.872807 2.147119 3.381893 3.460527 4.881114 4.641882 5.818603 4.681104 5.708056 3.304366 5.922457 3.664778 4.548137 0.000000 2.843024 10.193862 2.869695 6.925775 5.077449 4.609579 6.035241 5.142604 5.250895 7.284128 5.292560 7.670876 8.856356 7.132940 3.418826 9.485174 7.887913 4.470378 2.151215 3.871567 9.029576 1.081736 3.407940 2.156578 6.006963 6.293961 4.696694 8.230175 6.606210 9.436620 6.311897 10.457547 7.756263 3.863995 4.954499 0.000000 5.623924 7.123239 2.877762 6.991398 4.750133 4.565888 4.658362 4.039203 5.653226 7.066425 5.424856 6.579284 7.357368 5.683275 3.412156 7.358012 5.669987 4.397214 3.860959 2.147976 6.555489 3.404642 1.082399 2.154775 4.195104 6.603129 5.934172 8.156336 6.806579 8.180392 5.283825 8.173769 5.274038 4.787533 2.478898 4.302027 0.000000 6.984823 7.260473 6.356962 6.170722 3.132748 5.183017 2.101755 2.155382 4.473235 7.089905 5.026605 6.637818 6.754193 6.539454 4.847256 6.776174 6.563533 3.144543 5.708444 4.172282 6.671221 5.960688 4.478946 5.387560 1.079327 4.775477 5.198076 8.010130 7.424007 7.128068 6.754362 7.166926 6.802839 4.174801 3.820602 6.841276 4.395779 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177387 0.1065157 0.0937004 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874453442 -2653.80874453430 0.000000000120 -2653.80874453 2 2.646223511369e+03 -1.171993552477e+04 3.690452813216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.83D+02 4.76D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 7.22D+01 1.30D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.05D-01 5.89D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 4.46D-03 5.59D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.35D-05 2.37D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.66D-08 1.11D-05. 66 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.77D-11 4.39D-07. 5 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 7.38D-14 2.60D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.31D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 757 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.994 27.908 437.880 -40.259 24.983 288.382 467.958 28.626 517.742 -54.088 29.877 339.261 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123192.700S Fri Jul 23 00:29:53 2021 -3.18351678e-01 -2.02433793e+00 -6.31365519e-01 4.20993923e+02 2.79075652e+01 4.37880098e+02 -4.02586933e+01 2.49833133e+01 2.88381784e+02 -6.6281 -0.0014 -0.0002 0.0008 7.2166 8.5227 16.2029 20.6355 35.4278 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 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1093 19.0715 35.2814 38.3092 48.7386 50.8350 72.5869 83.9416 98.6868 103.2707 128.0336 151.5259 167.9537 178.2807 202.4372 255.2999 266.3180 268.8738 302.4156 330.7203 336.6875 357.8975 379.0390 394.6426 396.9763 417.9437 423.4421 458.1177 472.8532 492.8989 514.4803 564.2666 577.9508 636.7917 644.6540 650.5600 659.7160 676.1292 687.5674 704.9237 721.1996 735.1055 745.8237 812.1347 821.5385 833.4125 841.8028 846.8147 861.4839 879.7006 880.9769 888.9657 905.0625 945.7735 960.1192 967.0751 971.1522 984.6649 1024.4456 1027.7183 1058.2824 1075.5175 1092.9963 1109.0563 1135.3054 1144.3030 1167.5820 1187.3018 1196.7919 1207.2755 1222.0617 1231.2881 1245.7810 1280.6811 1281.9668 1285.6662 1295.6038 1320.3925 1335.4411 1342.6843 1375.2888 1401.8233 1410.6899 1432.3026 1454.9135 1469.2232 1478.1379 1490.8866 1517.4258 1532.0692 1583.7984 1612.5973 1615.8007 1628.9129 1691.1411 3070.6742 3077.9174 3127.6202 3131.7177 3171.6779 3192.1724 3193.8433 3198.8568 3205.6123 3208.3807 3210.3138 3248.7965 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0.0196799 0.1027616 0.1454146 0.0366792 0.0767256 0.0443964 0.081726 -0.0292043 0.0703506 -0.0413874 -0.0135702 0.1546993 0.0260677 0.0630865 0.0205292 0.109593 -0.0285009 0.0825155 -0.0369868 0.0031081 0.1749148 0.0371057 0.0104075 0.0255526 -0.0314236 0.0046884 0.025818 0.0169805 0.1191762 0.1509788 0.0290039 0.0189954 0.0441002 0.1847204 0.0229042 0.0043022 0.0366702 0.0752373 0.0985953 0.0465748 0.0648607 0.0447157 0.1335396 0.0116676 0.0729588 0.0161852 0.0346012 0.1141235 0.0422029 0.0570518 0.0274169 0.1447706 0.006579 0.0520071 0.0132978 0.0765107 0.1318697 0.0624398 -0.0094047 0.0482235 0.0766797 0.069956 -0.0075093 0.0764935 0.0718605 0.1214823 0.0180142 0.0161498 0.0244251 0.1544683 0.050554 0.0172646 0.0366048 0.0345993 367.5343941|-73.2019809|399.8547315|-48.8970542|-41.3733171|379.8666795 -0.000000911 0.000002767 -0.000007440 0.000003574 -0.000000505 0.000002349 0.000002610 0.000000300 -0.000002948 0.000003283 -0.000001983 0.000003560 -0.000008182 -0.000006567 0.000011374 0.000004406 -0.000003441 -0.000003615 0.000001287 0.000010617 -0.000004857 0.000003776 0.000001585 -0.000000971 0.000002936 0.000003613 -0.000008684 -0.000003795 -0.000002980 0.000005315 -0.000009563 -0.000000901 -0.000000188 0.000000668 0.000002381 0.000001307 0.000000990 -0.000001088 0.000001747 0.000000544 -0.000002951 0.000001359 -0.000012931 0.000006975 0.000007784 0.000001406 -0.000001450 0.000003841 0.000002681 -0.000002510 0.000000150 -0.000000843 0.000007714 -0.000003925 0.000004987 -0.000007756 0.000004935 0.000002482 -0.000000650 -0.000004594 0.000001012 -0.000000138 0.000004971 -0.000002059 0.000004387 -0.000005344 0.000002948 -0.000000010 -0.000001436 -0.000005207 0.000002829 0.000001660 0.000002716 -0.000006155 -0.000011353 -0.000001047 0.000000693 -0.000003289 -0.000003442 -0.000003526 0.000001400 -0.000000933 -0.000002419 0.000002621 -0.000000647 -0.000001386 0.000001391 0.000000967 -0.000000253 0.000001575 0.000000574 -0.000000555 0.000003301 0.000002435 -0.000001368 0.000003357 0.000001761 -0.000000721 0.000003947 -0.000000195 0.000001904 -0.000003718 0.000000513 0.000001150 0.000000115 -0.000002688 0.000000776 -0.000001486 0.000001851 -0.000000868 -0.000001951 0.000002036 0.000002490 -0.000002258 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5092588143 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508627486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552716 0.000000 5.425248 9.868091 0.000000 4.677435 7.002079 8.511074 0.000000 4.268955 7.943795 5.982958 3.880024 0.000000 3.059413 6.629520 5.957866 2.652729 3.014198 0.000000 5.409294 7.044042 6.441997 4.157596 1.358440 3.485832 0.000000 5.505134 8.617738 5.079905 5.999138 2.186553 4.641039 2.258503 0.000000 3.630527 8.131202 6.735937 2.742494 1.452341 2.504737 2.446973 3.604357 0.000000 5.143774 6.058625 8.736113 1.847541 5.167129 2.893661 5.290348 7.094341 4.224930 0.000000 3.412031 7.077142 6.784071 1.768944 2.476606 1.268321 3.037116 4.501824 1.529161 2.810753 0.000000 5.975542 4.552927 8.642981 2.812191 5.377872 3.219565 5.151868 7.032770 4.797417 1.505706 3.397541 0.000000 7.199318 4.023744 9.648957 3.406393 5.922068 4.329057 5.432638 7.510194 5.447945 2.523104 4.258701 1.399433 0.000000 5.870003 4.025381 7.806708 3.812736 5.567528 3.158171 5.321549 6.916854 5.229347 2.524028 3.806756 1.397460 2.406664 0.000000 2.745008 7.119155 4.558492 3.991633 2.952989 1.400878 3.531602 3.984437 2.968833 4.250590 2.357174 4.395827 5.483228 3.985732 0.000000 8.155535 2.732681 9.890216 4.666751 6.570492 5.164162 5.848632 7.852687 6.363544 3.808680 5.249575 2.430565 1.391699 2.790614 6.110747 0.000000 7.001988 2.731567 8.088488 4.975849 6.253589 4.224867 5.748144 7.285843 6.179151 3.810199 4.889799 2.429485 2.788538 1.393845 4.802851 2.427398 0.000000 4.364259 8.813638 5.146899 5.131112 1.346780 3.844819 2.213205 1.323334 2.528869 6.335262 3.581315 6.530177 7.150127 6.532725 3.292230 7.714273 7.144353 0.000000 1.763153 8.456883 4.012779 4.831493 3.556632 2.461358 4.463258 4.361304 3.481765 5.180057 3.205675 5.575493 6.745217 5.179562 1.402597 7.454441 6.064034 3.499159 0.000000 4.033724 6.464165 4.021226 4.887720 3.313374 2.419069 3.439713 3.677766 3.830536 5.006245 3.334270 4.729710 5.649228 4.049998 1.402388 5.962066 4.463935 3.467660 2.400623 0.000000 8.048975 1.768618 9.149326 5.305661 6.705342 5.099662 5.982538 7.732114 6.670657 4.290029 5.497377 2.784326 2.395334 2.396554 5.797625 1.391838 1.389725 7.695301 7.136390 5.418488 0.000000 2.715333 9.141314 2.722826 6.184557 4.313962 3.734589 5.149143 4.447345 4.576949 6.501015 4.504158 6.758262 7.902907 6.186034 2.441974 8.472161 6.886161 3.835992 1.391388 2.789857 7.998090 0.000000 4.541554 7.315903 2.733748 6.221663 4.098551 3.699652 4.267796 3.754656 4.837985 6.358402 4.588411 6.069115 6.977077 5.265786 2.433111 7.176796 5.514025 3.790487 2.778575 1.387607 6.493469 2.424903 0.000000 4.005156 8.619286 1.764060 6.757603 4.524242 4.193848 5.041283 4.139064 5.134771 6.986969 5.045984 6.949622 7.983977 6.205756 2.794528 8.332838 6.634968 3.949279 2.389150 2.395525 7.702167 1.388476 1.391791 0.000000 5.989336 7.526056 5.903574 5.445503 2.091524 4.394010 1.321205 1.362617 3.486851 6.483366 4.172112 6.232696 6.513887 6.195153 4.045688 6.747329 6.440923 2.103024 4.816321 3.609733 6.699077 5.156484 4.023316 4.781044 0.000000 4.532686 8.422581 7.773518 2.672331 2.078385 3.358042 2.750320 4.157099 1.090910 4.418630 2.171053 5.047606 5.475436 5.719345 4.014133 6.441568 6.655165 3.197592 4.559248 4.809899 6.957422 5.655860 5.849603 6.199899 3.876976 0.000000 2.941272 9.051850 6.537697 3.360824 2.066924 2.900254 3.322374 3.911041 1.091716 4.773105 2.147331 5.536383 6.326946 5.902080 3.125885 7.304787 6.940175 2.637808 3.172754 4.184675 7.559133 4.215453 5.017431 5.012783 4.144885 1.766845 0.000000 5.919220 6.536040 9.795864 2.351298 6.055348 3.938143 6.176880 8.057425 5.003525 1.092085 3.708598 2.157831 2.764813 3.314907 5.305306 4.107745 4.499984 7.263706 6.155952 6.097712 4.795911 7.499038 7.447616 8.046892 7.417149 5.022555 5.508302 0.000000 4.438617 6.546727 8.213611 2.412409 5.311747 2.627187 5.630423 7.176341 4.345786 1.089390 2.873120 2.163718 3.427605 2.643020 3.857500 4.588255 4.031790 6.337150 4.594383 4.749964 4.806516 5.897756 6.018882 6.491636 6.741517 4.741260 4.687636 1.771494 0.000000 7.564826 4.872728 10.399428 3.276280 6.143859 4.831573 5.689012 7.869708 5.534537 2.727533 4.488362 2.155679 1.084971 3.392994 6.086901 2.140113 3.873486 7.443859 7.292219 6.389219 3.376542 8.520259 7.748473 8.699868 6.856953 5.354076 6.414167 2.642975 3.775497 0.000000 5.117955 4.874223 7.121839 3.991066 5.513743 2.769062 5.491194 6.823851 5.138062 2.726400 3.687186 2.150359 3.390104 1.082614 3.422195 3.873195 2.142796 6.344462 4.452568 3.620020 3.376537 5.421563 4.755176 5.533633 6.300808 5.784774 5.639522 3.597758 2.397735 4.291423 0.000000 9.120716 2.871499 10.785531 5.368900 7.220533 6.112916 6.381585 8.441809 7.059927 4.677840 6.071356 3.413027 2.155723 3.873502 7.062877 1.082898 3.406984 8.383567 8.422848 6.868909 2.154791 9.433970 8.058292 9.254464 7.247791 7.011101 8.049833 4.835231 5.543234 2.470927 4.956079 0.000000 7.223513 2.870817 7.674458 5.837879 6.699458 4.660415 6.213512 7.483051 6.760060 4.679320 5.510633 3.411189 3.871412 2.156422 4.956541 3.407432 1.082880 7.431041 6.132874 4.413676 2.153069 6.768272 5.245734 6.370630 6.731401 7.352610 7.453115 5.418408 4.714413 4.956350 2.474143 4.299429 0.000000 3.874280 9.675361 4.923813 5.530320 2.133538 4.163457 3.239082 2.154644 2.857512 6.740200 3.947536 7.111933 7.859845 7.099531 3.493835 8.521790 7.823454 1.078731 3.260343 3.902798 8.487978 3.459842 4.061663 3.840947 3.161576 3.574798 2.524651 7.643966 6.602357 8.140734 6.774393 9.246059 8.074894 0.000000 4.884807 5.453642 4.880695 4.734309 3.490833 2.617659 3.211410 3.913403 4.046797 4.741115 3.418744 4.175757 4.916101 3.471290 2.140906 5.060702 3.661723 3.895084 3.378936 1.082989 4.480587 3.872807 2.147119 3.381893 3.460527 4.881114 4.641882 5.818603 4.681104 5.708056 3.304366 5.922457 3.664778 4.548137 0.000000 2.843024 10.193862 2.869695 6.925775 5.077449 4.609579 6.035241 5.142604 5.250895 7.284128 5.292560 7.670876 8.856356 7.132940 3.418826 9.485174 7.887913 4.470378 2.151215 3.871567 9.029576 1.081736 3.407940 2.156578 6.006963 6.293961 4.696694 8.230175 6.606210 9.436620 6.311897 10.457547 7.756263 3.863995 4.954499 0.000000 5.623924 7.123239 2.877762 6.991398 4.750133 4.565888 4.658362 4.039203 5.653226 7.066425 5.424856 6.579284 7.357368 5.683275 3.412156 7.358012 5.669987 4.397214 3.860959 2.147976 6.555489 3.404642 1.082399 2.154775 4.195104 6.603129 5.934172 8.156336 6.806579 8.180392 5.283825 8.173769 5.274038 4.787533 2.478898 4.302027 0.000000 6.984823 7.260473 6.356962 6.170722 3.132748 5.183017 2.101755 2.155382 4.473235 7.089905 5.026605 6.637818 6.754193 6.539454 4.847256 6.776174 6.563533 3.144543 5.708444 4.172282 6.671221 5.960688 4.478946 5.387560 1.079327 4.775477 5.198076 8.010130 7.424007 7.128068 6.754362 7.166926 6.802839 4.174801 3.820602 6.841276 4.395779 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177387 0.1065157 0.0937004 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874453444 -2653.80874453 1 2.646223511438e+03 -1.171993552497e+04 3.690452813344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1114.900S Fri Jul 23 00:31:07 2021 GINC-DEPAZ12 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087445 RMSD=5.493e-09 Dipole=0.8060758,-1.5715591,1.2158773 Quadrupole=-5.6402249,7.2015887,-1.5613638,-0.4225371,0.4098045,-2.7835236 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.2064304735 -0.6999310377 3.6337627405 0 4.1171102243 1.8670023379 -3.8712451506 0 -3.9947640458 3.4469248426 1.5213944572 0 1.6107748693 -2.8924995712 0.611447169 0 -1.9864744549 -1.8503257006 -0.4025848116 0 0.3591033654 -0.587437433 1.0076523814 0 -1.6079307171 -1.6055486404 -1.6840482609 0 -3.6695687055 -0.7721980277 -1.2890648401 0 -1.1092761879 -2.5559067169 0.5150066173 0 3.0168374784 -1.7249598498 0.8820851135 0 0.2112919527 -1.8180522796 0.7386247418 0 3.2926043389 -0.8297236488 -0.2967512207 0 3.815298394 -1.3571765616 -1.4829201869 0 3.0375585359 0.542470372 -0.2265396321 0 -0.701637664 0.3186605238 1.1352181621 0 4.0727422014 -0.5412606948 -2.5805678218 0 3.2921448105 1.3766233733 -1.3138204238 0 -3.2162134507 -1.3457011691 -0.1859894197 0 -1.4850244774 0.4128849598 2.2948319612 0 -0.9357860811 1.2494990997 0.1127675593 0 3.8023222702 0.8203997679 -2.4807270738 0 -2.4892307928 1.3668364295 2.4271446375 0 -1.9405344803 2.2008213319 0.217268137 0 -2.7105924048 2.2462610516 1.3757280294 0 -2.6494796677 -0.9565285009 -2.1734668535 0 -0.9312693631 -3.5603720284 0.1284231358 0 -1.6291256792 -2.6475534706 1.4706225489 0 3.8593769515 -2.3906737042 1.0810866525 0 2.8033951791 -1.1550958893 1.7856714787 0 4.0210572014 -2.4198946736 -1.5567765032 0 2.6280031084 0.9661173471 0.6816680848 0 4.4767672778 -0.9569620486 -3.4952390746 0 3.0895352945 2.4385983326 -1.2522840096 0 -3.7150789825 -1.4109002621 0.7682345474 0 -0.3261147219 1.1969836426 -0.7807697736 0 -3.0842998602 1.4128185514 3.3293262711 0 -2.123369651 2.8939863561 -0.5937071263 0 -2.6752685963 -0.6068027829 -3.1942374995 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5092588143 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508627486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552716 0.000000 5.425248 9.868091 0.000000 4.677435 7.002079 8.511074 0.000000 4.268955 7.943795 5.982958 3.880024 0.000000 3.059413 6.629520 5.957866 2.652729 3.014198 0.000000 5.409294 7.044042 6.441997 4.157596 1.358440 3.485832 0.000000 5.505134 8.617738 5.079905 5.999138 2.186553 4.641039 2.258503 0.000000 3.630527 8.131202 6.735937 2.742494 1.452341 2.504737 2.446973 3.604357 0.000000 5.143774 6.058625 8.736113 1.847541 5.167129 2.893661 5.290348 7.094341 4.224930 0.000000 3.412031 7.077142 6.784071 1.768944 2.476606 1.268321 3.037116 4.501824 1.529161 2.810753 0.000000 5.975542 4.552927 8.642981 2.812191 5.377872 3.219565 5.151868 7.032770 4.797417 1.505706 3.397541 0.000000 7.199318 4.023744 9.648957 3.406393 5.922068 4.329057 5.432638 7.510194 5.447945 2.523104 4.258701 1.399433 0.000000 5.870003 4.025381 7.806708 3.812736 5.567528 3.158171 5.321549 6.916854 5.229347 2.524028 3.806756 1.397460 2.406664 0.000000 2.745008 7.119155 4.558492 3.991633 2.952989 1.400878 3.531602 3.984437 2.968833 4.250590 2.357174 4.395827 5.483228 3.985732 0.000000 8.155535 2.732681 9.890216 4.666751 6.570492 5.164162 5.848632 7.852687 6.363544 3.808680 5.249575 2.430565 1.391699 2.790614 6.110747 0.000000 7.001988 2.731567 8.088488 4.975849 6.253589 4.224867 5.748144 7.285843 6.179151 3.810199 4.889799 2.429485 2.788538 1.393845 4.802851 2.427398 0.000000 4.364259 8.813638 5.146899 5.131112 1.346780 3.844819 2.213205 1.323334 2.528869 6.335262 3.581315 6.530177 7.150127 6.532725 3.292230 7.714273 7.144353 0.000000 1.763153 8.456883 4.012779 4.831493 3.556632 2.461358 4.463258 4.361304 3.481765 5.180057 3.205675 5.575493 6.745217 5.179562 1.402597 7.454441 6.064034 3.499159 0.000000 4.033724 6.464165 4.021226 4.887720 3.313374 2.419069 3.439713 3.677766 3.830536 5.006245 3.334270 4.729710 5.649228 4.049998 1.402388 5.962066 4.463935 3.467660 2.400623 0.000000 8.048975 1.768618 9.149326 5.305661 6.705342 5.099662 5.982538 7.732114 6.670657 4.290029 5.497377 2.784326 2.395334 2.396554 5.797625 1.391838 1.389725 7.695301 7.136390 5.418488 0.000000 2.715333 9.141314 2.722826 6.184557 4.313962 3.734589 5.149143 4.447345 4.576949 6.501015 4.504158 6.758262 7.902907 6.186034 2.441974 8.472161 6.886161 3.835992 1.391388 2.789857 7.998090 0.000000 4.541554 7.315903 2.733748 6.221663 4.098551 3.699652 4.267796 3.754656 4.837985 6.358402 4.588411 6.069115 6.977077 5.265786 2.433111 7.176796 5.514025 3.790487 2.778575 1.387607 6.493469 2.424903 0.000000 4.005156 8.619286 1.764060 6.757603 4.524242 4.193848 5.041283 4.139064 5.134771 6.986969 5.045984 6.949622 7.983977 6.205756 2.794528 8.332838 6.634968 3.949279 2.389150 2.395525 7.702167 1.388476 1.391791 0.000000 5.989336 7.526056 5.903574 5.445503 2.091524 4.394010 1.321205 1.362617 3.486851 6.483366 4.172112 6.232696 6.513887 6.195153 4.045688 6.747329 6.440923 2.103024 4.816321 3.609733 6.699077 5.156484 4.023316 4.781044 0.000000 4.532686 8.422581 7.773518 2.672331 2.078385 3.358042 2.750320 4.157099 1.090910 4.418630 2.171053 5.047606 5.475436 5.719345 4.014133 6.441568 6.655165 3.197592 4.559248 4.809899 6.957422 5.655860 5.849603 6.199899 3.876976 0.000000 2.941272 9.051850 6.537697 3.360824 2.066924 2.900254 3.322374 3.911041 1.091716 4.773105 2.147331 5.536383 6.326946 5.902080 3.125885 7.304787 6.940175 2.637808 3.172754 4.184675 7.559133 4.215453 5.017431 5.012783 4.144885 1.766845 0.000000 5.919220 6.536040 9.795864 2.351298 6.055348 3.938143 6.176880 8.057425 5.003525 1.092085 3.708598 2.157831 2.764813 3.314907 5.305306 4.107745 4.499984 7.263706 6.155952 6.097712 4.795911 7.499038 7.447616 8.046892 7.417149 5.022555 5.508302 0.000000 4.438617 6.546727 8.213611 2.412409 5.311747 2.627187 5.630423 7.176341 4.345786 1.089390 2.873120 2.163718 3.427605 2.643020 3.857500 4.588255 4.031790 6.337150 4.594383 4.749964 4.806516 5.897756 6.018882 6.491636 6.741517 4.741260 4.687636 1.771494 0.000000 7.564826 4.872728 10.399428 3.276280 6.143859 4.831573 5.689012 7.869708 5.534537 2.727533 4.488362 2.155679 1.084971 3.392994 6.086901 2.140113 3.873486 7.443859 7.292219 6.389219 3.376542 8.520259 7.748473 8.699868 6.856953 5.354076 6.414167 2.642975 3.775497 0.000000 5.117955 4.874223 7.121839 3.991066 5.513743 2.769062 5.491194 6.823851 5.138062 2.726400 3.687186 2.150359 3.390104 1.082614 3.422195 3.873195 2.142796 6.344462 4.452568 3.620020 3.376537 5.421563 4.755176 5.533633 6.300808 5.784774 5.639522 3.597758 2.397735 4.291423 0.000000 9.120716 2.871499 10.785531 5.368900 7.220533 6.112916 6.381585 8.441809 7.059927 4.677840 6.071356 3.413027 2.155723 3.873502 7.062877 1.082898 3.406984 8.383567 8.422848 6.868909 2.154791 9.433970 8.058292 9.254464 7.247791 7.011101 8.049833 4.835231 5.543234 2.470927 4.956079 0.000000 7.223513 2.870817 7.674458 5.837879 6.699458 4.660415 6.213512 7.483051 6.760060 4.679320 5.510633 3.411189 3.871412 2.156422 4.956541 3.407432 1.082880 7.431041 6.132874 4.413676 2.153069 6.768272 5.245734 6.370630 6.731401 7.352610 7.453115 5.418408 4.714413 4.956350 2.474143 4.299429 0.000000 3.874280 9.675361 4.923813 5.530320 2.133538 4.163457 3.239082 2.154644 2.857512 6.740200 3.947536 7.111933 7.859845 7.099531 3.493835 8.521790 7.823454 1.078731 3.260343 3.902798 8.487978 3.459842 4.061663 3.840947 3.161576 3.574798 2.524651 7.643966 6.602357 8.140734 6.774393 9.246059 8.074894 0.000000 4.884807 5.453642 4.880695 4.734309 3.490833 2.617659 3.211410 3.913403 4.046797 4.741115 3.418744 4.175757 4.916101 3.471290 2.140906 5.060702 3.661723 3.895084 3.378936 1.082989 4.480587 3.872807 2.147119 3.381893 3.460527 4.881114 4.641882 5.818603 4.681104 5.708056 3.304366 5.922457 3.664778 4.548137 0.000000 2.843024 10.193862 2.869695 6.925775 5.077449 4.609579 6.035241 5.142604 5.250895 7.284128 5.292560 7.670876 8.856356 7.132940 3.418826 9.485174 7.887913 4.470378 2.151215 3.871567 9.029576 1.081736 3.407940 2.156578 6.006963 6.293961 4.696694 8.230175 6.606210 9.436620 6.311897 10.457547 7.756263 3.863995 4.954499 0.000000 5.623924 7.123239 2.877762 6.991398 4.750133 4.565888 4.658362 4.039203 5.653226 7.066425 5.424856 6.579284 7.357368 5.683275 3.412156 7.358012 5.669987 4.397214 3.860959 2.147976 6.555489 3.404642 1.082399 2.154775 4.195104 6.603129 5.934172 8.156336 6.806579 8.180392 5.283825 8.173769 5.274038 4.787533 2.478898 4.302027 0.000000 6.984823 7.260473 6.356962 6.170722 3.132748 5.183017 2.101755 2.155382 4.473235 7.089905 5.026605 6.637818 6.754193 6.539454 4.847256 6.776174 6.563533 3.144543 5.708444 4.172282 6.671221 5.960688 4.478946 5.387560 1.079327 4.775477 5.198076 8.010130 7.424007 7.128068 6.754362 7.166926 6.802839 4.174801 3.820602 6.841276 4.395779 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177387 0.1065157 0.0937004 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874453444 -2653.80874453446 -0.000000000019 -2653.80874453 2 2.646223511411e+03 -1.171993552512e+04 3.690452813526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 4.1436 299.22 0.0766 0.000 105 106 0.66503 105 108 -0.11738 -2653.65646890 2 Singlet-A 4.5979 269.66 0.0409 0.000 102 106 0.18015 102 110 0.10686 105 107 0.57454 105 108 0.29690 3 Singlet-A 4.8087 257.84 0.1144 0.000 104 106 -0.28355 105 106 0.14431 105 107 -0.29091 105 108 0.50017 105 109 0.12930 105 110 0.11595 4 Singlet-A 4.8823 253.94 0.0877 0.000 104 106 0.56407 105 107 -0.17296 105 108 0.29701 105 110 -0.14334 5 Singlet-A 4.9805 248.94 0.0162 0.000 101 107 -0.11274 101 108 0.11358 103 106 0.36370 103 107 -0.21685 103 108 0.18227 104 106 -0.14093 104 107 -0.13803 104 109 -0.23298 104 110 0.17562 105 109 0.22302 105 110 -0.25859 6 Singlet-A 5.0415 245.93 0.1103 0.000 103 106 -0.28538 103 108 0.12622 104 106 0.21855 105 108 -0.10142 105 109 0.50177 105 110 0.16543 105 112 -0.14660 7 Singlet-A 5.1215 242.08 0.0077 0.000 103 106 0.16930 104 107 -0.19252 104 108 0.18455 104 109 0.10782 105 110 0.33091 105 111 -0.26226 105 112 0.38899 8 Singlet-A 5.1389 241.27 0.0139 0.000 103 106 -0.24495 104 107 0.15051 104 108 -0.21370 104 109 -0.10803 105 110 -0.20104 105 112 0.51084 9 Singlet-A 5.1670 239.95 0.0180 0.000 103 106 0.28981 103 107 0.34700 103 108 -0.24983 104 107 0.23042 104 109 0.14043 105 109 0.31498 105 110 -0.14097 105 111 -0.13105 10 Singlet-A 5.2197 237.53 0.0316 0.000 101 107 -0.14703 103 106 0.15943 104 107 0.29893 104 108 -0.15482 104 109 -0.24547 104 110 0.18399 105 109 -0.17695 105 110 0.32502 105 111 -0.23524 PT50843.500S Fri Jul 23 01:24:28 2021 GINC-DEPAZ12 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087445 RMSD=1.807e-10 PG=C01[X(C17H13Cl3N4S1)] 0 -1.2064304735 -0.6999310377 3.6337627405 0 4.1171102243 1.8670023379 -3.8712451506 0 -3.9947640458 3.4469248426 1.5213944572 0 1.6107748693 -2.8924995712 0.611447169 0 -1.9864744549 -1.8503257006 -0.4025848116 0 0.3591033654 -0.587437433 1.0076523814 0 -1.6079307171 -1.6055486404 -1.6840482609 0 -3.6695687055 -0.7721980277 -1.2890648401 0 -1.1092761879 -2.5559067169 0.5150066173 0 3.0168374784 -1.7249598498 0.8820851135 0 0.2112919527 -1.8180522796 0.7386247418 0 3.2926043389 -0.8297236488 -0.2967512207 0 3.815298394 -1.3571765616 -1.4829201869 0 3.0375585359 0.542470372 -0.2265396321 0 -0.701637664 0.3186605238 1.1352181621 0 4.0727422014 -0.5412606948 -2.5805678218 0 3.2921448105 1.3766233733 -1.3138204238 0 -3.2162134507 -1.3457011691 -0.1859894197 0 -1.4850244774 0.4128849598 2.2948319612 0 -0.9357860811 1.2494990997 0.1127675593 0 3.8023222702 0.8203997679 -2.4807270738 0 -2.4892307928 1.3668364295 2.4271446375 0 -1.9405344803 2.2008213319 0.217268137 0 -2.7105924048 2.2462610516 1.3757280294 0 -2.6494796677 -0.9565285009 -2.1734668535 0 -0.9312693631 -3.5603720284 0.1284231358 0 -1.6291256792 -2.6475534706 1.4706225489 0 3.8593769515 -2.3906737042 1.0810866525 0 2.8033951791 -1.1550958893 1.7856714787 0 4.0210572014 -2.4198946736 -1.5567765032 0 2.6280031084 0.9661173471 0.6816680848 0 4.4767672778 -0.9569620486 -3.4952390746 0 3.0895352945 2.4385983326 -1.2522840096 0 -3.7150789825 -1.4109002621 0.7682345474 0 -0.3261147219 1.1969836426 -0.7807697736 0 -3.0842998602 1.4128185514 3.3293262711 0 -2.123369651 2.8939863561 -0.5937071263 0 -2.6752685963 -0.6068027829 -3.1942374995 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2729.5092588143 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508627486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552716 0.000000 5.425248 9.868091 0.000000 4.677435 7.002079 8.511074 0.000000 4.268955 7.943795 5.982958 3.880024 0.000000 3.059413 6.629520 5.957866 2.652729 3.014198 0.000000 5.409294 7.044042 6.441997 4.157596 1.358440 3.485832 0.000000 5.505134 8.617738 5.079905 5.999138 2.186553 4.641039 2.258503 0.000000 3.630527 8.131202 6.735937 2.742494 1.452341 2.504737 2.446973 3.604357 0.000000 5.143774 6.058625 8.736113 1.847541 5.167129 2.893661 5.290348 7.094341 4.224930 0.000000 3.412031 7.077142 6.784071 1.768944 2.476606 1.268321 3.037116 4.501824 1.529161 2.810753 0.000000 5.975542 4.552927 8.642981 2.812191 5.377872 3.219565 5.151868 7.032770 4.797417 1.505706 3.397541 0.000000 7.199318 4.023744 9.648957 3.406393 5.922068 4.329057 5.432638 7.510194 5.447945 2.523104 4.258701 1.399433 0.000000 5.870003 4.025381 7.806708 3.812736 5.567528 3.158171 5.321549 6.916854 5.229347 2.524028 3.806756 1.397460 2.406664 0.000000 2.745008 7.119155 4.558492 3.991633 2.952989 1.400878 3.531602 3.984437 2.968833 4.250590 2.357174 4.395827 5.483228 3.985732 0.000000 8.155535 2.732681 9.890216 4.666751 6.570492 5.164162 5.848632 7.852687 6.363544 3.808680 5.249575 2.430565 1.391699 2.790614 6.110747 0.000000 7.001988 2.731567 8.088488 4.975849 6.253589 4.224867 5.748144 7.285843 6.179151 3.810199 4.889799 2.429485 2.788538 1.393845 4.802851 2.427398 0.000000 4.364259 8.813638 5.146899 5.131112 1.346780 3.844819 2.213205 1.323334 2.528869 6.335262 3.581315 6.530177 7.150127 6.532725 3.292230 7.714273 7.144353 0.000000 1.763153 8.456883 4.012779 4.831493 3.556632 2.461358 4.463258 4.361304 3.481765 5.180057 3.205675 5.575493 6.745217 5.179562 1.402597 7.454441 6.064034 3.499159 0.000000 4.033724 6.464165 4.021226 4.887720 3.313374 2.419069 3.439713 3.677766 3.830536 5.006245 3.334270 4.729710 5.649228 4.049998 1.402388 5.962066 4.463935 3.467660 2.400623 0.000000 8.048975 1.768618 9.149326 5.305661 6.705342 5.099662 5.982538 7.732114 6.670657 4.290029 5.497377 2.784326 2.395334 2.396554 5.797625 1.391838 1.389725 7.695301 7.136390 5.418488 0.000000 2.715333 9.141314 2.722826 6.184557 4.313962 3.734589 5.149143 4.447345 4.576949 6.501015 4.504158 6.758262 7.902907 6.186034 2.441974 8.472161 6.886161 3.835992 1.391388 2.789857 7.998090 0.000000 4.541554 7.315903 2.733748 6.221663 4.098551 3.699652 4.267796 3.754656 4.837985 6.358402 4.588411 6.069115 6.977077 5.265786 2.433111 7.176796 5.514025 3.790487 2.778575 1.387607 6.493469 2.424903 0.000000 4.005156 8.619286 1.764060 6.757603 4.524242 4.193848 5.041283 4.139064 5.134771 6.986969 5.045984 6.949622 7.983977 6.205756 2.794528 8.332838 6.634968 3.949279 2.389150 2.395525 7.702167 1.388476 1.391791 0.000000 5.989336 7.526056 5.903574 5.445503 2.091524 4.394010 1.321205 1.362617 3.486851 6.483366 4.172112 6.232696 6.513887 6.195153 4.045688 6.747329 6.440923 2.103024 4.816321 3.609733 6.699077 5.156484 4.023316 4.781044 0.000000 4.532686 8.422581 7.773518 2.672331 2.078385 3.358042 2.750320 4.157099 1.090910 4.418630 2.171053 5.047606 5.475436 5.719345 4.014133 6.441568 6.655165 3.197592 4.559248 4.809899 6.957422 5.655860 5.849603 6.199899 3.876976 0.000000 2.941272 9.051850 6.537697 3.360824 2.066924 2.900254 3.322374 3.911041 1.091716 4.773105 2.147331 5.536383 6.326946 5.902080 3.125885 7.304787 6.940175 2.637808 3.172754 4.184675 7.559133 4.215453 5.017431 5.012783 4.144885 1.766845 0.000000 5.919220 6.536040 9.795864 2.351298 6.055348 3.938143 6.176880 8.057425 5.003525 1.092085 3.708598 2.157831 2.764813 3.314907 5.305306 4.107745 4.499984 7.263706 6.155952 6.097712 4.795911 7.499038 7.447616 8.046892 7.417149 5.022555 5.508302 0.000000 4.438617 6.546727 8.213611 2.412409 5.311747 2.627187 5.630423 7.176341 4.345786 1.089390 2.873120 2.163718 3.427605 2.643020 3.857500 4.588255 4.031790 6.337150 4.594383 4.749964 4.806516 5.897756 6.018882 6.491636 6.741517 4.741260 4.687636 1.771494 0.000000 7.564826 4.872728 10.399428 3.276280 6.143859 4.831573 5.689012 7.869708 5.534537 2.727533 4.488362 2.155679 1.084971 3.392994 6.086901 2.140113 3.873486 7.443859 7.292219 6.389219 3.376542 8.520259 7.748473 8.699868 6.856953 5.354076 6.414167 2.642975 3.775497 0.000000 5.117955 4.874223 7.121839 3.991066 5.513743 2.769062 5.491194 6.823851 5.138062 2.726400 3.687186 2.150359 3.390104 1.082614 3.422195 3.873195 2.142796 6.344462 4.452568 3.620020 3.376537 5.421563 4.755176 5.533633 6.300808 5.784774 5.639522 3.597758 2.397735 4.291423 0.000000 9.120716 2.871499 10.785531 5.368900 7.220533 6.112916 6.381585 8.441809 7.059927 4.677840 6.071356 3.413027 2.155723 3.873502 7.062877 1.082898 3.406984 8.383567 8.422848 6.868909 2.154791 9.433970 8.058292 9.254464 7.247791 7.011101 8.049833 4.835231 5.543234 2.470927 4.956079 0.000000 7.223513 2.870817 7.674458 5.837879 6.699458 4.660415 6.213512 7.483051 6.760060 4.679320 5.510633 3.411189 3.871412 2.156422 4.956541 3.407432 1.082880 7.431041 6.132874 4.413676 2.153069 6.768272 5.245734 6.370630 6.731401 7.352610 7.453115 5.418408 4.714413 4.956350 2.474143 4.299429 0.000000 3.874280 9.675361 4.923813 5.530320 2.133538 4.163457 3.239082 2.154644 2.857512 6.740200 3.947536 7.111933 7.859845 7.099531 3.493835 8.521790 7.823454 1.078731 3.260343 3.902798 8.487978 3.459842 4.061663 3.840947 3.161576 3.574798 2.524651 7.643966 6.602357 8.140734 6.774393 9.246059 8.074894 0.000000 4.884807 5.453642 4.880695 4.734309 3.490833 2.617659 3.211410 3.913403 4.046797 4.741115 3.418744 4.175757 4.916101 3.471290 2.140906 5.060702 3.661723 3.895084 3.378936 1.082989 4.480587 3.872807 2.147119 3.381893 3.460527 4.881114 4.641882 5.818603 4.681104 5.708056 3.304366 5.922457 3.664778 4.548137 0.000000 2.843024 10.193862 2.869695 6.925775 5.077449 4.609579 6.035241 5.142604 5.250895 7.284128 5.292560 7.670876 8.856356 7.132940 3.418826 9.485174 7.887913 4.470378 2.151215 3.871567 9.029576 1.081736 3.407940 2.156578 6.006963 6.293961 4.696694 8.230175 6.606210 9.436620 6.311897 10.457547 7.756263 3.863995 4.954499 0.000000 5.623924 7.123239 2.877762 6.991398 4.750133 4.565888 4.658362 4.039203 5.653226 7.066425 5.424856 6.579284 7.357368 5.683275 3.412156 7.358012 5.669987 4.397214 3.860959 2.147976 6.555489 3.404642 1.082399 2.154775 4.195104 6.603129 5.934172 8.156336 6.806579 8.180392 5.283825 8.173769 5.274038 4.787533 2.478898 4.302027 0.000000 6.984823 7.260473 6.356962 6.170722 3.132748 5.183017 2.101755 2.155382 4.473235 7.089905 5.026605 6.637818 6.754193 6.539454 4.847256 6.776174 6.563533 3.144543 5.708444 4.172282 6.671221 5.960688 4.478946 5.387560 1.079327 4.775477 5.198076 8.010130 7.424007 7.128068 6.754362 7.166926 6.802839 4.174801 3.820602 6.841276 4.395779 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177387 0.1065157 0.0937004 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= 1124 RedAO= T EigKep= 1.08D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.41D-07 NBFU= 1119 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= 1253 1252 1252 1253 1253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81263824307 -2653.89116846285 -0.078530219785 -2653.89097883405 0.000189628804 -2653.89174909536 -0.000770261310 -2653.89178477824 -0.000035682880 -2653.89178995819 -0.000005179948 -2653.89179101257 -0.000001054386 -2653.89179103919 -0.000000026616 -2653.89179104959 -0.000000010396 -2653.89179105050 -0.000000000919 -2653.89179105062 -0.000000000116 -2653.89179105068 -0.000000000057 -2653.89179105 12 2.645858808983e+03 -1.172014052092e+04 3.690939465236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT49955.900S Fri Jul 23 02:18:07 2021 GINC-DEPAZ12 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8917911 RMSD=5.277e-09 Dipole=0.8460505,-1.5802525,1.2058787 Quadrupole=-5.4791056,7.1203352,-1.6412296,-0.37343,0.6629181,-2.640254 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.2064304735 -0.6999310377 3.6337627405 0 4.1171102243 1.8670023379 -3.8712451506 0 -3.9947640458 3.4469248426 1.5213944572 0 1.6107748693 -2.8924995712 0.611447169 0 -1.9864744549 -1.8503257006 -0.4025848116 0 0.3591033654 -0.587437433 1.0076523814 0 -1.6079307171 -1.6055486404 -1.6840482609 0 -3.6695687055 -0.7721980277 -1.2890648401 0 -1.1092761879 -2.5559067169 0.5150066173 0 3.0168374784 -1.7249598498 0.8820851135 0 0.2112919527 -1.8180522796 0.7386247418 0 3.2926043389 -0.8297236488 -0.2967512207 0 3.815298394 -1.3571765616 -1.4829201869 0 3.0375585359 0.542470372 -0.2265396321 0 -0.701637664 0.3186605238 1.1352181621 0 4.0727422014 -0.5412606948 -2.5805678218 0 3.2921448105 1.3766233733 -1.3138204238 0 -3.2162134507 -1.3457011691 -0.1859894197 0 -1.4850244774 0.4128849598 2.2948319612 0 -0.9357860811 1.2494990997 0.1127675593 0 3.8023222702 0.8203997679 -2.4807270738 0 -2.4892307928 1.3668364295 2.4271446375 0 -1.9405344803 2.2008213319 0.217268137 0 -2.7105924048 2.2462610516 1.3757280294 0 -2.6494796677 -0.9565285009 -2.1734668535 0 -0.9312693631 -3.5603720284 0.1284231358 0 -1.6291256792 -2.6475534706 1.4706225489 0 3.8593769515 -2.3906737042 1.0810866525 0 2.8033951791 -1.1550958893 1.7856714787 0 4.0210572014 -2.4198946736 -1.5567765032 0 2.6280031084 0.9661173471 0.6816680848 0 4.4767672778 -0.9569620486 -3.4952390746 0 3.0895352945 2.4385983326 -1.2522840096 0 -3.7150789825 -1.4109002621 0.7682345474 0 -0.3261147219 1.1969836426 -0.7807697736 0 -3.0842998602 1.4128185514 3.3293262711 0 -2.123369651 2.8939863561 -0.5937071263 0 -2.6752685963 -0.6068027829 -3.1942374995