Gaussian 16 GINC-CIBELES2-323 PAULAPLA Optimization imibenconazole_trans CONF105 octanol EM64L-G16RevC.01 25-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-2568454/Gau-31073.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568454/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CON #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_trans CONF105 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 1.7238 1.7328 1.7299 1.8131 1.7508 1.3343 1.4376 1.3365 1.2616 1.3884 1.3078 1.3092 1.3491 1.5199 1.0896 1.0909 1.5021 1.0918 1.0895 1.393 1.3904 1.3849 1.083 1.3878 1.0832 1.3959 1.3942 1.387 1.0817 1.384 1.0816 1.0787 1.3841 1.3836 1.0827 1.3847 1.0813 1.385 1.0813 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 38 102.729 120.5341 110.0952 129.3398 122.9587 102.5168 102.7556 110.4531 108.7192 109.4493 110.7072 110.5123 106.914 112.6436 107.1866 106.7416 111.5761 110.8991 107.5099 121.7182 111.4411 126.8253 121.7917 119.6309 118.5726 120.9214 120.6034 118.4711 121.231 119.9547 118.8132 119.9643 122.0529 117.8347 119.3416 120.077 120.5806 119.0303 120.1367 120.8307 109.809 123.1066 127.0843 119.3063 119.1335 121.5598 121.4397 119.3292 119.2257 119.5052 119.5906 120.9028 118.97 120.1808 120.8491 119.1591 119.9564 120.8845 119.1975 119.8073 120.9932 114.8223 121.8823 123.2953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98.9233 -24.1763 -139.1316 6.6913 -171.9718 178.3038 0.1428 -52.3904 -174.0477 69.5013 125.3763 3.719 -112.732 -0.3226 179.7681 -178.2744 1.8163 176.1317 -5.4229 120.9892 -63.5316 0.0801 -179.8021 0.3414 -179.7538 -0.2673 179.613 133.0574 -45.522 -106.4678 74.9529 11.7945 -166.7848 -48.0364 132.7771 72.5773 -106.6091 -167.5995 13.214 -179.304 1.4407 -0.1092 -179.3645 179.2489 -1.1295 0.0362 179.6579 0.0117 -179.6621 179.2826 -0.3913 0.1326 179.582 -179.4933 -0.0439 -2.1322 178.0866 -177.7996 2.4192 -177.4864 1.6627 -1.9152 177.234 -179.3949 0.1626 0.2772 179.8347 179.3239 -0.2332 -0.1215 -179.6787 178.9933 -0.8936 -1.2251 178.888 0.2364 -179.6831 -178.9136 1.1669 179.9643 -0.5444 -0.1495 179.3417 -179.4813 1.0305 0.4375 -179.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2741.6066519928 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= 1.15D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.16D-07 NBFU= 657 Berny optimization. local minimum Step number 66 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00346 0.00640 0.00776 0.01156 0.01322 0.01796 0.01998 0.02091 0.02152 0.02204 0.02227 0.02252 0.02257 0.02266 0.02276 0.02288 0.02293 0.02297 0.02314 0.02322 0.02430 0.02513 0.02592 0.02677 0.03084 0.03374 0.04333 0.05404 0.05960 0.06290 0.06571 0.06780 0.07245 0.09817 0.10157 0.11213 0.13300 0.13960 0.15223 0.15786 0.15848 0.15949 0.15960 0.16012 0.16018 0.16102 0.16192 0.18964 0.19425 0.20535 0.21392 0.22090 0.22275 0.22987 0.23078 0.23339 0.24033 0.24356 0.24812 0.24944 0.25051 0.25471 0.25644 0.26094 0.28464 0.28968 0.29374 0.31266 0.32207 0.32285 0.33272 0.33872 0.34656 0.34906 0.35050 0.35336 0.35647 0.35759 0.35794 0.35844 0.35865 0.35905 0.36042 0.36268 0.36395 0.39396 0.40088 0.42858 0.43548 0.43728 0.44360 0.45318 0.46900 0.47903 0.48015 0.48185 0.48395 0.48975 0.49421 0.52376 0.53873 0.56640 0.59411 0.63646 0.69933 0.85311 0.95871 -3.94978198e-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 3.31792 3.34302 3.33388 3.48453 3.33965 2.56907 2.74644 2.54600 2.39976 2.65064 2.49510 2.50099 2.57611 2.89451 2.06012 2.06075 2.84762 2.05933 2.06534 2.63787 2.64387 2.63292 2.04730 2.62963 2.04993 2.65209 2.64778 2.62475 2.04614 2.63051 2.04636 2.03848 2.62681 2.62703 2.04815 2.62673 2.04423 2.62781 2.04588 2.03946 1.78796 2.11047 1.91550 2.25718 2.13826 1.79135 1.79884 1.95827 1.88098 1.89450 1.90683 1.93638 1.88466 2.00231 1.87946 1.79758 1.94690 1.93855 1.89046 2.11638 1.96042 2.20637 2.09953 2.11060 2.07289 2.11302 2.09067 2.07938 2.11271 2.09348 2.07695 2.10697 2.11680 2.05686 2.07360 2.10433 2.10508 2.07279 2.10551 2.10488 1.91889 2.14430 2.21982 2.08544 2.07366 2.12376 2.11922 2.07132 2.09264 2.08137 2.08051 2.12130 2.07036 2.10014 2.11266 2.07556 2.10128 2.10635 2.07594 2.08708 2.12017 2.00019 2.12769 2.15529 1.28648 -0.89234 -2.88787 -0.00955 3.12574 -3.13408 -0.00052 -1.16382 3.01941 0.98239 1.98754 -0.11242 -2.14943 0.00031 3.12250 3.13300 -0.02799 3.08373 -0.05062 1.95507 -1.26488 0.00058 -3.13831 0.00004 -3.12110 -0.00041 3.13844 2.17234 -0.97595 -2.02596 1.10895 0.04992 -3.09837 -2.10931 1.05199 0.03360 -3.08829 2.14449 -0.97739 -3.11981 0.03798 0.00249 -3.12290 3.12777 -0.02297 0.00559 3.13804 -0.01054 -3.13208 3.11496 -0.00658 -0.00535 3.13572 -3.13788 0.00318 -0.07059 3.09882 -3.13646 0.03296 -3.09044 0.05161 -0.02502 3.11702 -3.12792 0.01084 -0.00638 3.13237 3.13575 -0.00301 -0.00532 3.13911 -3.13186 0.00169 -0.01791 3.11564 0.00246 -3.13729 -3.13959 0.00384 3.13869 -0.00598 0.00520 -3.13947 -3.13112 0.01357 0.00862 -3.12987 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00007 0.00001 0.00033 -0.00014 -0.00005 -0.00003 -0.00008 -0.00010 -0.00016 -0.00007 -0.00004 -0.00008 -0.00005 -0.00010 -0.00002 -0.00029 -0.00002 0.00002 -0.00013 0.00005 0.00001 -0.00000 -0.00009 -0.00002 0.00013 -0.00005 -0.00016 -0.00001 0.00007 0.00000 0.00002 -0.00014 0.00002 0.00000 0.00005 -0.00000 -0.00011 -0.00002 0.00000 -0.00021 -0.00003 -0.00004 0.00007 0.00039 0.00005 0.00001 -0.00014 0.00017 -0.00003 0.00019 -0.00004 -0.00015 0.00021 -0.00021 -0.00032 0.00001 0.00026 0.00002 -0.00004 0.00001 0.00003 -0.00008 0.00004 0.00004 0.00006 -0.00008 0.00002 -0.00007 -0.00009 0.00016 -0.00025 0.00032 -0.00008 -0.00010 0.00008 0.00002 -0.00002 0.00011 -0.00009 0.00001 0.00004 -0.00005 -0.00005 -0.00003 0.00008 0.00002 -0.00011 0.00008 -0.00006 -0.00004 0.00010 -0.00007 0.00017 -0.00010 -0.00001 0.00003 -0.00002 -0.00005 -0.00002 0.00006 -0.00003 0.00003 0.00000 -0.00248 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0.00025 0.00017 0.00016 -0.00008 0.00008 -0.00016 0.00006 -0.00001 0.00015 0.00007 0.00040 0.00028 0.00026 0.00014 -0.00035 -0.00025 -0.00017 -0.00008 0.00029 0.00016 0.00053 0.00041 -0.00040 -0.00027 -0.00032 -0.00020 -0.00015 -0.00007 -0.00003 0.00005 0.00010 0.00008 0.00000 -0.00002 -0.00005 -0.00005 -0.00012 -0.00012 0.00001 0.00001 0.00003 0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00013 -0.00012 -0.00011 0.00005 0.00006 -0.00003 -0.00004 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00008 0.00002 0.00007 0.00001 -0.00005 -0.00006 -0.00004 -0.00006 -0.00001 0.00002 -0.00008 -0.00002 0.00006 0.00003 -0.00005 -0.00004 -0.00007 -0.00005 -0.00007 -0.00006 -0.00001 -0.00008 -0.00005 -0.00012 -0.00001 -0.00008 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 3.31793 3.34302 3.33389 3.48455 3.33965 2.56907 2.74644 2.54600 2.39977 2.65064 2.49510 2.50098 2.57611 2.89450 2.06011 2.06075 2.84758 2.05933 2.06534 2.63787 2.64386 2.63291 2.04730 2.62964 2.04993 2.65210 2.64778 2.62475 2.04614 2.63051 2.04636 2.03848 2.62680 2.62704 2.04814 2.62673 2.04423 2.62780 2.04588 2.03945 1.78797 2.11047 1.91551 2.25717 2.13828 1.79135 1.79884 1.95827 1.88097 1.89451 1.90683 1.93638 1.88466 2.00230 1.87942 1.79758 1.94692 1.93857 1.89047 2.11640 1.96041 2.20636 2.09950 2.11063 2.07290 2.11302 2.09066 2.07939 2.11270 2.09348 2.07697 2.10700 2.11679 2.05684 2.07359 2.10434 2.10508 2.07279 2.10552 2.10487 1.91888 2.14430 2.21981 2.08546 2.07363 2.12376 2.11923 2.07131 2.09264 2.08137 2.08050 2.12131 2.07036 2.10014 2.11266 2.07556 2.10128 2.10635 2.07594 2.08707 2.12017 2.00020 2.12769 2.15529 1.28635 -0.89246 -2.88798 -0.00950 3.12581 -3.13412 -0.00056 -1.16384 3.01940 0.98239 1.98753 -0.11241 -2.14942 0.00039 3.12253 3.13307 -0.02798 3.08368 -0.05068 1.95503 -1.26493 0.00057 -3.13829 -0.00004 -3.12112 -0.00035 3.13846 2.17228 -0.97599 -2.02602 1.10889 0.04985 -3.09843 -2.10932 1.05191 0.03355 -3.08841 2.14448 -0.97748 -3.11985 0.03794 0.00253 -3.12287 3.12779 -0.02296 0.00554 3.13798 -0.01054 -3.13210 3.11496 -0.00659 -0.00533 3.13573 -3.13785 0.00320 -0.07059 3.09882 -3.13644 0.03297 -3.09045 0.05160 -0.02505 3.11700 -3.12795 0.01081 -0.00640 3.13236 3.13577 -0.00299 -0.00529 3.13914 -3.13186 0.00170 -0.01790 3.11565 0.00248 -3.13727 -3.13958 0.00386 3.13869 -0.00600 0.00519 -3.13950 -3.13113 0.01358 0.00861 -3.12987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000893 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.260189e-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 1.7558 1.7691 1.7642 1.8439 1.7673 1.3595 1.4534 1.3473 1.2699 1.4027 1.3204 1.3235 1.3632 1.5317 1.0902 1.0905 1.5069 1.0898 1.0929 1.3959 1.3991 1.3933 1.0834 1.3915 1.0848 1.4034 1.4011 1.389 1.0828 1.392 1.0829 1.0787 1.39 1.3902 1.0838 1.39 1.0818 1.3906 1.0826 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 102.4428 120.9211 109.7503 129.3266 122.5136 102.6371 103.066 112.2005 107.7722 108.5467 109.2536 110.9462 107.9832 114.7242 107.685 102.9939 111.5493 111.0705 108.3153 121.2595 112.3237 126.4157 120.2944 120.9286 118.7676 121.0671 119.7869 119.1396 121.0496 119.9478 119.0006 120.7207 121.284 117.8491 118.8085 120.5692 120.6122 118.7622 120.6369 120.6009 109.9441 122.8592 127.1861 119.4869 118.812 121.6823 121.4226 118.6781 119.8993 119.254 119.2044 121.5414 118.6229 120.3289 121.0465 118.9207 120.3943 120.6849 118.9425 119.5806 121.4767 114.6026 121.9079 123.4893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 73.71 -51.1271 -165.4626 -0.5471 179.0919 -179.5698 -0.0297 -66.682 172.9993 56.2871 113.8776 -6.4411 -123.1533 0.0175 178.9064 179.5075 -1.6037 176.6849 -2.9002 112.0173 -72.472 0.033 -179.8122 0.0026 -178.8258 -0.0233 179.8192 124.4657 -55.9177 -116.0787 63.5379 2.8599 -177.5234 -120.8546 60.2744 1.9252 -176.9457 122.8703 -56.0006 -178.7522 2.1759 0.1429 -178.929 179.2079 -1.3159 0.32 179.7962 -0.6038 -179.455 178.474 -0.3772 -0.3065 179.6634 -179.7876 0.1823 -4.0447 177.5494 -179.7059 1.8883 -177.069 2.9569 -1.4337 178.5923 -179.2164 0.621 -0.3658 179.4716 179.6651 -0.1723 -0.3048 179.8578 -179.4424 0.0968 -1.0261 178.5131 0.1409 -179.7536 -179.8854 0.2202 179.8338 -0.3426 0.2982 -179.8783 -179.4001 0.7775 0.494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0511591753 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 6.630531 0.000000 5.366583 11.990440 0.000000 4.974804 6.938172 8.421425 0.000000 4.103335 8.525002 5.900985 3.815122 0.000000 2.948873 7.541160 5.902989 2.641875 2.940773 0.000000 3.529613 7.503956 6.306723 4.032336 1.334307 3.245134 0.000000 4.481718 9.499678 5.044268 5.911140 2.164750 4.542620 2.238708 0.000000 4.625740 8.518326 6.626296 2.705701 1.437650 2.490102 2.407565 3.568688 0.000000 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5.078030 1.336478 3.837758 2.189051 1.309215 2.507791 6.264834 3.568007 6.751424 6.105880 8.136231 3.303854 7.026441 8.862519 0.000000 1.723774 8.178024 3.975946 4.942245 3.444084 2.410864 3.433922 3.787611 3.944170 4.996309 3.403718 5.339030 4.811721 6.583303 1.395905 5.701269 7.271155 3.659301 0.000000 3.979785 9.809177 3.982484 4.687848 3.295272 2.434320 4.120535 4.138007 3.234337 5.207625 3.053561 6.119405 5.988547 7.412901 1.394158 7.175204 8.411726 3.318292 2.389475 0.000000 5.484088 1.732785 10.803074 5.272702 7.183369 5.953933 6.311737 8.402359 7.015996 4.282256 5.977941 2.780433 2.392549 2.388639 6.962633 1.387009 1.383981 8.361929 6.877298 8.295737 0.000000 2.685225 9.310025 2.692010 6.248962 4.199586 3.686610 4.271718 3.885052 4.904857 6.357551 4.623476 6.709042 6.136635 7.928698 2.426296 6.928175 8.568545 3.968421 1.384143 2.772296 8.112883 0.000000 4.491988 10.782532 2.700426 6.047896 4.082894 3.700206 4.850678 4.238020 4.353003 6.523899 4.370268 7.348809 7.104416 8.633435 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4.093993 6.495677 7.899788 2.376797 4.954779 2.329087 4.999613 6.713886 4.177578 1.091779 2.666862 2.157392 2.944332 3.147426 3.559711 4.222111 4.371136 6.048688 4.274822 4.494109 4.790116 5.587597 5.754752 6.205637 6.095786 4.674247 4.600290 0.000000 5.694880 6.471649 9.556488 2.369074 5.947897 3.787822 6.011457 7.916395 4.923465 1.089535 3.607430 2.147305 3.417730 2.597796 5.125460 4.558758 3.981406 7.161626 5.952592 5.926494 4.770149 7.285896 7.261330 7.845857 7.239690 5.408022 4.988726 1.759220 0.000000 3.059577 4.826841 7.893580 2.908121 3.859937 2.920819 3.130167 5.233059 3.790391 2.757490 2.867410 2.156294 1.083007 3.383089 3.864268 2.126239 3.859272 5.039774 3.979761 5.158889 3.366150 5.290976 6.234532 6.275323 4.155303 4.784736 3.984157 2.988398 3.793514 0.000000 6.404851 4.831904 11.044912 4.205774 7.519578 5.467318 7.205451 9.292191 6.748677 2.699109 5.433608 2.147258 3.379509 1.083218 6.744541 3.853044 2.132715 8.782190 7.205377 7.790182 3.365444 8.546945 9.046567 9.372425 8.361758 7.433602 6.727520 3.327870 2.343746 4.287477 0.000000 4.232964 2.849703 9.454711 5.126388 5.814058 5.270476 4.712274 6.653528 6.038443 4.670969 5.296689 3.394994 2.142298 3.851546 6.007579 1.081658 3.391368 6.849855 5.694956 7.366870 2.149489 6.808582 8.270407 8.013835 5.355472 7.089100 6.076745 5.007586 5.514746 2.443344 4.934687 0.000000 7.048169 2.853129 12.217606 5.966901 8.692492 7.018582 8.025757 10.165824 8.231487 4.646083 7.033493 3.397765 3.858093 2.145522 8.172334 3.393471 1.081625 9.938602 8.285071 9.408017 2.149348 9.568744 10.561986 10.623529 9.023481 9.097195 8.149579 5.227243 4.648007 4.940865 2.452970 4.288816 0.000000 5.389508 10.593479 4.969511 5.513827 2.127150 4.266928 3.214862 2.140308 2.844848 6.771500 3.993943 7.440797 6.937067 8.828546 3.628481 7.946793 9.656163 1.078737 4.170008 3.206742 9.252702 4.311729 3.387797 3.938638 3.135787 2.531472 3.505975 6.499905 7.581555 5.897160 9.386299 7.841547 10.722157 0.000000 4.838841 10.210838 4.833208 4.424978 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4.846615 4.592248 4.794614 6.108964 5.903276 6.539577 6.818535 4.706852 4.714024 0.000000 5.950733 6.527424 9.833740 2.345391 6.012020 3.961446 6.116759 7.984992 5.001188 1.092930 3.711269 2.156251 3.256957 2.823161 5.334125 4.452556 4.143746 7.210951 6.191762 6.123494 4.787366 7.537630 7.478626 8.082628 7.340577 5.560256 5.002293 1.769350 0.000000 3.773388 4.872317 7.550869 4.116976 5.906516 3.061939 6.061641 7.250374 5.430146 2.718626 3.943818 2.150534 1.083384 3.390069 3.800597 2.141256 3.872011 6.666220 4.087933 4.780439 3.374603 5.228895 5.785923 5.963257 6.865168 5.864392 6.071107 2.361177 3.511889 0.000000 5.354803 4.872471 10.270163 3.144259 5.773655 4.643933 5.251067 7.363930 5.320439 2.738034 4.291420 2.156258 3.391986 1.084776 5.910455 3.873149 2.139348 7.018303 6.280814 7.083788 3.376181 7.652426 8.329734 8.559413 6.342395 6.256441 5.212683 3.793895 2.759138 4.292053 0.000000 3.796979 2.870742 8.201574 5.949333 7.089222 4.839234 6.857901 7.901335 7.048624 4.673275 5.718985 3.409779 2.155947 3.871138 5.260890 1.082771 3.407012 7.711702 4.866310 6.432634 2.152502 5.775273 7.151976 6.853768 7.366329 7.647680 7.697294 4.685955 5.353077 2.471544 4.955866 0.000000 5.359741 2.872408 10.748120 5.314248 6.962443 5.958960 6.133875 7.987247 6.950841 4.682875 5.953434 3.411824 3.871658 2.155189 6.931082 3.406581 1.082888 8.001494 6.802916 8.280671 2.155231 8.025535 9.321903 9.192588 6.861659 7.940008 7.025718 5.547578 4.893267 4.954858 2.469358 4.299271 0.000000 4.719963 9.502453 4.616392 5.502461 2.134458 4.044372 3.240093 2.154286 2.862084 6.676196 3.890520 6.995337 7.140658 7.572792 3.295017 7.833365 8.224347 1.078718 3.588355 3.115262 8.330848 3.700636 3.245002 3.521090 3.162098 2.536391 3.624364 6.567419 7.600663 6.963577 7.748055 8.185863 8.847799 0.000000 4.877568 9.108796 4.879570 4.488602 3.917115 2.661774 5.109699 5.218914 3.252792 4.982055 3.064194 5.689507 5.641559 6.799608 2.143695 6.703007 7.706027 4.027884 3.382801 1.083832 7.644574 3.872673 2.146945 3.380334 5.710842 2.589863 4.161875 4.347613 5.839268 5.021221 7.143817 6.970110 8.618453 3.521621 0.000000 2.847418 7.417764 2.868822 7.068328 4.921967 4.586988 5.220793 4.288381 5.685316 7.182339 5.473803 6.744714 6.053337 7.406221 3.416809 6.099125 7.447589 4.356766 2.149664 3.870607 6.817810 1.081760 3.407929 2.157147 4.822950 5.770995 6.710351 6.913431 8.274597 5.769026 8.120115 5.868632 8.180599 4.402179 4.954407 0.000000 5.620526 10.330231 2.877912 6.817014 5.138723 4.592460 6.307153 5.478519 5.074132 7.248355 5.194979 7.686309 7.336690 8.761382 3.413964 8.125273 9.436337 4.559989 3.864820 2.151187 9.130307 3.406215 1.082634 2.154612 6.413168 4.347703 6.053878 6.591108 8.182970 6.644645 9.232375 8.122663 10.338979 3.721853 2.478198 4.302572 0.000000 4.248640 7.552315 7.154589 6.030021 3.133376 5.360160 2.101053 2.155622 4.473785 7.078196 5.066243 6.692004 6.981396 6.494207 5.225467 7.089527 6.596343 3.145011 4.753265 6.103340 6.888821 5.235831 6.502042 6.093720 1.079233 5.195462 4.740202 7.525217 7.922438 7.397264 6.572472 7.580290 6.756272 4.174944 6.730556 5.262136 7.361252 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328588 0.1125784 0.0977282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 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 2698.0191533817 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 -0.0487300967 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 2639.9700957077 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 -0.0471589661 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 2747.9840146653 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 -0.0535271720 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 2809.9875646171 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 -0.0534761663 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 2770.8783853291 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 -0.0536977724 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 2701.8688586241 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 -0.0490028310 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 2716.7647489315 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 -0.0505847970 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 2679.6842982042 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 -0.0484281526 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 2701.4041465653 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 -0.0497110141 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 2702.5519102510 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 -0.0502496821 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 2697.5035967960 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 -0.0498563993 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 2696.6855107583 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 -0.0498290938 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 2694.2768695389 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 -0.0497727038 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 2690.4692992287 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 -0.0495766766 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 2690.5446590798 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 -0.0495592132 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 2696.6166955660 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 -0.0497551790 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 2697.6544554948 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 -0.0497104516 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 2721.5970148115 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 -0.0531149510 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 2686.9867238112 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 -0.0487863092 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 2695.7871874596 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 -0.0495938102 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 2707.2684442805 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 -0.0496334574 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 2715.9067688413 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 -0.0506249750 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 2693.6278822349 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 -0.0495988718 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 2701.9035057044 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 -0.0496373995 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 2730.5114456159 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 -0.0505672004 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 2726.4809130182 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 -0.0501028718 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 2725.0626920501 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 -0.0508087999 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 2734.1065655818 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 -0.0504989601 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 2745.2357964435 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 -0.0510129302 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 2752.3626628960 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 -0.0512757156 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 2758.6226932841 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 -0.0513948071 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 2755.4440000071 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 -0.0511736573 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 2754.0866445312 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 -0.0510857844 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 2755.3225024422 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 -0.0511004254 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 2755.2854520294 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 -0.0510997091 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 2755.7012718087 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 -0.0511024592 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 2755.7369804957 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 -0.0511027653 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 2757.0314254126 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 -0.0511196124 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 2773.3829710785 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 -0.0507050101 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 2785.2463392666 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 -0.0516785855 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 2760.0689357097 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 -0.0511054043 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 2791.6708507044 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 -0.0522984206 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 2789.5857085505 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 -0.0519330121 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 2762.6153879114 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 -0.0511087103 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 2766.7315214402 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 -0.0512791545 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 2743.1936627528 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 -0.0515096941 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 2756.9490937896 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 -0.0512049450 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 2763.1484355786 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 -0.0511612531 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 2761.9630454058 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 -0.0511343137 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 2760.4596997494 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 -0.0511458819 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 2812.4012342774 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 -0.0548624705 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 2765.2961209649 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 -0.0517548124 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 2762.0603303733 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 -0.0511545188 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 2761.9914142146 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 -0.0511402348 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 2773.3909358444 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 -0.0513685115 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 2766.4777921802 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 -0.0513246241 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 2765.8698334115 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 -0.0513299698 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 2767.4585228928 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 -0.0514032226 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 2766.9828765422 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 -0.0513950860 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 2767.0542471798 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 -0.0514054453 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 2767.3064728083 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 -0.0514040291 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 2766.7836144703 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 -0.0513836913 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 2766.8165554044 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 -0.0513868630 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 2767.2449936418 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 -0.0514018702 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 2766.7320704389 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 -0.0513827252 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= 1.16D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.25D-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= 663 663 663 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20635197317 -2653.41847429706 -0.212122323886 -2653.74512822232 -0.326653925263 -2653.77673592707 -0.031607704755 -2653.80014424104 -0.023408313969 -2653.80069503548 -0.000550794436 -2653.80080027425 -0.000105238772 -2653.80080953332 -0.000009259068 -2653.80081066570 -0.000001132382 -2653.80081086775 -0.000000202052 -2653.80081087862 -0.000000010868 -2653.80081088061 -0.000000001988 -2653.80081088055 0.000000000057 -2653.80081088067 -0.000000000120 -2653.80081088055 0.000000000118 -2653.80081088 15 2.647006095003e+03 -1.174526430962e+04 3.702909979202e+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. 4.91800658e-01 2.86728417e+00 -1.09959501e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 -0.012027740 -0.006564729 0.007006993 -0.009657251 -0.006579449 0.010201806 0.013084012 -0.007641572 0.001314786 -0.003155868 0.011627267 -0.000152366 0.003044073 0.008017332 -0.008080221 -0.004038151 -0.005550964 -0.004362011 -0.017103673 -0.002401173 0.005319908 0.011398687 -0.006699245 0.008423067 0.000114401 0.008202636 -0.004474120 -0.003278862 -0.003102540 -0.005779822 0.000858197 0.005651575 0.000280655 0.000768672 -0.000180989 -0.001847808 0.004918410 -0.000100055 0.002054115 -0.002324798 0.001661744 -0.004029819 0.001712589 -0.000540147 -0.001270451 0.002703585 -0.001521753 0.004194826 -0.004739119 -0.000269200 -0.002290685 0.011772619 0.008541835 -0.008823321 0.005864974 0.000728112 -0.002478258 0.001915091 0.003408429 -0.004258772 0.005013275 0.003281754 -0.005158217 0.000624490 -0.004623569 0.002628216 0.002843579 0.002938852 -0.003167606 -0.006576113 0.003579735 -0.000334619 -0.002873704 -0.010369542 0.014750146 0.000861399 -0.001038765 -0.000770501 -0.000751194 -0.000084768 0.000896558 0.001251819 -0.000176693 0.000639299 -0.000608911 0.000891139 -0.000119579 0.000038192 -0.000270685 -0.000495303 -0.000028036 0.000494498 -0.001272276 0.000055168 -0.000540284 0.001088744 -0.001195223 -0.000418508 0.000341599 -0.000496729 -0.000298034 -0.000657168 -0.000900103 0.000887338 0.000252728 0.000034105 -0.000319094 0.000434212 0.001199312 -0.000215893 -0.000323328 -0.000321175 -0.000404597 0.000318591 0.017103673 0.004965037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80783884564 -2653.80797864918 -0.000139803540 -2653.80797911290 -0.000000463722 -2653.80797982325 -0.000000710349 -2653.80797989537 -0.000000072121 -2653.80797991314 -0.000000017769 -2653.80797991475 -0.000000001605 -2653.80797991505 -0.000000000305 -2653.80797991483 0.000000000219 -2653.80797991521 -0.000000000375 -2653.80797992 10 2.646229671569e+03 -1.179512110094e+04 3.728410487403e+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) PT763731.400S Sun Jul 25 18:19:34 2021 4.38242298e-01 2.42176828e+00 -2.28441980e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8079799 7.075E-9 4.306E-6 -6.1204716,3.2352695,2.8852022,0.895855,-5.975322,-5.3909192 C01[X(C17H13Cl3N4S1)] 0.387918 1.8883086 -2.7494367 0.000002103 -0.000000886 0.000006151 0.000000751 0.000004155 0.000007171 0.000002131 0.000000086 0.000004642 0.000001506 -0.000002719 -0.000005371 0.000000277 -0.000005673 -0.000002663 0.000004723 -0.000005713 0.000000588 0.000000066 0.000006953 -0.000002564 -0.000003545 -0.000002697 -0.000006504 -0.000003142 -0.000000628 -0.000006176 -0.000009620 -0.000015246 0.000000965 -0.000004908 0.000004564 -0.000003130 -0.000003532 0.000005013 -0.000002242 0.000004031 -0.000002872 0.000002481 0.000001644 -0.000001709 0.000000767 -0.000001869 0.000000850 -0.000001717 0.000001321 -0.000001967 0.000006021 -0.000000157 -0.000001695 0.000002412 0.000003164 0.000015176 0.000000070 0.000005509 0.000000372 -0.000000053 -0.000002822 -0.000004054 -0.000002551 0.000001436 0.000003601 0.000005387 -0.000004973 0.000001963 0.000007717 0.000003376 -0.000005667 0.000002009 0.000000083 0.000005021 -0.000000656 0.000003494 0.000012674 -0.000007070 -0.000002317 -0.000001639 -0.000004036 -0.000000916 -0.000000988 -0.000007730 0.000001220 -0.000004288 -0.000000538 -0.000001242 -0.000005615 -0.000001849 -0.000001002 -0.000002393 0.000003321 0.000000995 0.000000167 -0.000002595 0.000000976 -0.000001474 0.000007738 0.000000343 0.000000955 0.000002862 0.000000491 0.000002913 -0.000003922 -0.000002105 -0.000004912 -0.000001660 0.000001701 0.000002889 0.000004416 -0.000000439 -0.000003238 0.000001693 0.000001251 0.000008720 -0.000003384 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-CIBELES2-323 PAULAPLA Optimization imibenconazole_trans CONF105 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_trans CONF105 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_trans/octanol/CONF105/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 1.7558 1.7691 1.7642 1.8439 1.7673 1.3595 1.4534 1.3473 1.2699 1.4027 1.3204 1.3235 1.3632 1.5317 1.0902 1.0905 1.5069 1.0898 1.0929 1.3959 1.3991 1.3933 1.0834 1.3915 1.0848 1.4034 1.4011 1.389 1.0828 1.392 1.0829 1.0787 1.39 1.3902 1.0838 1.39 1.0818 1.3906 1.0826 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 102.4428 120.9211 109.7503 129.3266 122.5136 102.6371 103.066 112.2005 107.7722 108.5467 109.2536 110.9462 107.9832 114.7242 107.685 102.9939 111.5493 111.0705 108.3153 121.2595 112.3237 126.4157 120.2944 120.9286 118.7676 121.0671 119.7869 119.1396 121.0496 119.9478 119.0006 120.7207 121.284 117.8491 118.8085 120.5692 120.6122 118.7622 120.6369 120.6009 109.9441 122.8592 127.1861 119.4869 118.812 121.6823 121.4226 118.6781 119.8993 119.254 119.2044 121.5414 118.6229 120.3289 121.0465 118.9207 120.3943 120.6849 118.9425 119.5806 121.4767 114.6026 121.9079 123.4893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 73.71 -51.1271 -165.4626 -0.5471 179.0919 -179.5698 -0.0297 -66.682 172.9993 56.2871 113.8776 -6.4411 -123.1533 0.0175 178.9064 179.5075 -1.6037 176.6849 -2.9002 112.0173 -72.472 0.033 -179.8122 0.0026 -178.8258 -0.0233 179.8192 124.4657 -55.9177 -116.0787 63.5379 2.8599 -177.5234 -120.8546 60.2744 1.9252 -176.9457 122.8703 -56.0006 -178.7522 2.1759 0.1429 -178.929 179.2079 -1.3159 0.32 179.7962 -0.6038 -179.455 178.474 -0.3772 -0.3065 179.6634 -179.7876 0.1823 -4.0447 177.5494 -179.7059 1.8883 -177.069 2.9569 -1.4337 178.5923 -179.2164 0.621 -0.3658 179.4716 179.6651 -0.1723 -0.3048 179.8578 -179.4424 0.0968 -1.0261 178.5131 0.1409 -179.7536 -179.8854 0.2202 179.8338 -0.3426 0.2982 -179.8783 -179.4001 0.7775 0.494 -179.3284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00283 0.00319 0.00433 0.00738 0.00865 0.01360 0.01583 0.01702 0.01706 0.01724 0.01785 0.01829 0.02050 0.02199 0.02230 0.02364 0.02463 0.02565 0.02574 0.02601 0.02671 0.02840 0.02878 0.02923 0.02932 0.03227 0.03661 0.03800 0.04902 0.05134 0.05568 0.05786 0.06451 0.07303 0.08789 0.09074 0.09278 0.10989 0.11230 0.11285 0.11518 0.11743 0.11757 0.11855 0.12214 0.12532 0.12832 0.13033 0.15042 0.15120 0.15472 0.15766 0.16718 0.17563 0.17901 0.18168 0.18515 0.19100 0.19261 0.19359 0.20037 0.20452 0.21427 0.22105 0.23005 0.23199 0.24276 0.24876 0.25198 0.25334 0.25702 0.27403 0.29245 0.31661 0.32416 0.32530 0.33582 0.34018 0.34406 0.34895 0.35565 0.35626 0.35925 0.36020 0.36126 0.36154 0.36360 0.36557 0.36969 0.37257 0.37411 0.40261 0.41027 0.41806 0.42075 0.42931 0.44605 0.45745 0.46271 0.46360 0.46442 0.47772 0.49981 0.50482 0.50953 0.55810 0.59137 0.77659 Angle between quadratic step and forces= 60.94 degrees. 1 2 0.00019857 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.31792 3.34302 3.33388 3.48453 3.33965 2.56907 2.74644 2.54600 2.39976 2.65064 2.49510 2.50099 2.57611 2.89451 2.06012 2.06075 2.84762 2.05933 2.06534 2.63787 2.64387 2.63292 2.04730 2.62963 2.04993 2.65209 2.64778 2.62475 2.04614 2.63051 2.04636 2.03848 2.62681 2.62703 2.04815 2.62673 2.04423 2.62781 2.04588 2.03946 1.78796 2.11047 1.91550 2.25718 2.13826 1.79135 1.79884 1.95827 1.88098 1.89450 1.90683 1.93638 1.88466 2.00231 1.87946 1.79758 1.94690 1.93855 1.89046 2.11638 1.96042 2.20637 2.09953 2.11060 2.07289 2.11302 2.09067 2.07938 2.11271 2.09348 2.07695 2.10697 2.11680 2.05686 2.07360 2.10433 2.10508 2.07279 2.10551 2.10488 1.91889 2.14430 2.21982 2.08544 2.07366 2.12376 2.11922 2.07132 2.09264 2.08137 2.08051 2.12130 2.07036 2.10014 2.11266 2.07556 2.10128 2.10635 2.07594 2.08708 2.12017 2.00019 2.12769 2.15529 1.28648 -0.89234 -2.88787 -0.00955 3.12574 -3.13408 -0.00052 -1.16382 3.01941 0.98239 1.98754 -0.11242 -2.14943 0.00031 3.12250 3.13300 -0.02799 3.08373 -0.05062 1.95507 -1.26488 0.00058 -3.13831 0.00004 -3.12110 -0.00041 3.13844 2.17234 -0.97595 -2.02596 1.10895 0.04992 -3.09837 -2.10931 1.05199 0.03360 -3.08829 2.14449 -0.97739 -3.11981 0.03798 0.00249 -3.12290 3.12777 -0.02297 0.00559 3.13804 -0.01054 -3.13208 3.11496 -0.00658 -0.00535 3.13572 -3.13788 0.00318 -0.07059 3.09882 -3.13646 0.03296 -3.09044 0.05161 -0.02502 3.11702 -3.12792 0.01084 -0.00638 3.13237 3.13575 -0.00301 -0.00532 3.13911 -3.13186 0.00169 -0.01791 3.11564 0.00246 -3.13729 -3.13959 0.00384 3.13869 -0.00598 0.00520 -3.13947 -3.13112 0.01357 0.00862 -3.12987 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -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 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00015 -0.00014 -0.00014 0.00006 0.00005 -0.00001 -0.00004 -0.00002 -0.00000 -0.00001 0.00003 0.00004 0.00004 0.00008 0.00002 0.00004 -0.00002 -0.00004 -0.00002 -0.00009 -0.00011 -0.00001 0.00003 -0.00008 -0.00002 0.00006 0.00002 -0.00004 -0.00005 -0.00005 -0.00007 -0.00005 -0.00007 0.00000 -0.00006 -0.00003 -0.00009 0.00001 -0.00005 -0.00003 -0.00005 0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00005 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00015 -0.00014 -0.00014 0.00006 0.00005 -0.00001 -0.00004 -0.00002 -0.00000 -0.00001 0.00003 0.00004 0.00004 0.00008 0.00002 0.00004 -0.00002 -0.00004 -0.00002 -0.00009 -0.00011 -0.00001 0.00003 -0.00008 -0.00002 0.00006 0.00002 -0.00004 -0.00005 -0.00005 -0.00007 -0.00005 -0.00007 0.00000 -0.00006 -0.00003 -0.00009 0.00001 -0.00005 -0.00003 -0.00005 0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00005 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 3.31793 3.34302 3.33389 3.48455 3.33964 2.56907 2.74644 2.54600 2.39977 2.65064 2.49510 2.50099 2.57611 2.89450 2.06012 2.06075 2.84758 2.05933 2.06534 2.63787 2.64387 2.63292 2.04730 2.62964 2.04993 2.65210 2.64778 2.62475 2.04614 2.63051 2.04636 2.03848 2.62680 2.62704 2.04814 2.62673 2.04423 2.62780 2.04588 2.03945 1.78798 2.11047 1.91551 2.25717 2.13828 1.79135 1.79884 1.95827 1.88097 1.89450 1.90683 1.93638 1.88467 2.00230 1.87943 1.79757 1.94693 1.93857 1.89047 2.11640 1.96041 2.20635 2.09950 2.11063 2.07290 2.11302 2.09066 2.07940 2.11271 2.09348 2.07697 2.10700 2.11679 2.05684 2.07359 2.10433 2.10508 2.07279 2.10553 2.10487 1.91888 2.14430 2.21982 2.08546 2.07363 2.12377 2.11923 2.07131 2.09264 2.08138 2.08050 2.12131 2.07036 2.10014 2.11266 2.07555 2.10128 2.10635 2.07593 2.08708 2.12017 2.00020 2.12769 2.15529 1.28633 -0.89248 -2.88800 -0.00949 3.12579 -3.13409 -0.00056 -1.16384 3.01940 0.98239 1.98757 -0.11237 -2.14939 0.00039 3.12253 3.13304 -0.02801 3.08369 -0.05064 1.95498 -1.26499 0.00057 -3.13829 -0.00004 -3.12112 -0.00035 3.13846 2.17230 -0.97600 -2.02600 1.10888 0.04987 -3.09844 -2.10931 1.05193 0.03357 -3.08838 2.14450 -0.97745 -3.11984 0.03793 0.00253 -3.12289 3.12779 -0.02295 0.00554 3.13799 -0.01054 -3.13209 3.11498 -0.00657 -0.00533 3.13573 -3.13786 0.00320 -0.07059 3.09883 -3.13643 0.03298 -3.09046 0.05160 -0.02506 3.11700 -3.12795 0.01082 -0.00641 3.13236 3.13578 -0.00300 -0.00528 3.13913 -3.13186 0.00170 -0.01790 3.11566 0.00248 -3.13726 -3.13958 0.00386 3.13869 -0.00600 0.00519 -3.13950 -3.13113 0.01358 0.00860 -3.12988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000863 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.386331e-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 1.7558 1.7691 1.7642 1.8439 1.7673 1.3595 1.4534 1.3473 1.2699 1.4027 1.3204 1.3235 1.3632 1.5317 1.0902 1.0905 1.5069 1.0898 1.0929 1.3959 1.3991 1.3933 1.0834 1.3915 1.0848 1.4034 1.4011 1.389 1.0828 1.392 1.0829 1.0787 1.39 1.3902 1.0838 1.39 1.0818 1.3906 1.0826 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 102.4428 120.9211 109.7503 129.3266 122.5136 102.6371 103.066 112.2005 107.7722 108.5467 109.2536 110.9462 107.9832 114.7242 107.685 102.9939 111.5493 111.0705 108.3153 121.2595 112.3237 126.4157 120.2944 120.9286 118.7676 121.0671 119.7869 119.1396 121.0496 119.9478 119.0006 120.7207 121.284 117.8491 118.8085 120.5692 120.6122 118.7622 120.6369 120.6009 109.9441 122.8592 127.1861 119.4869 118.812 121.6823 121.4226 118.6781 119.8993 119.254 119.2044 121.5414 118.6229 120.3289 121.0465 118.9207 120.3943 120.6849 118.9425 119.5806 121.4767 114.6026 121.9079 123.4893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 73.71 -51.1271 -165.4626 -0.5471 179.0919 -179.5698 -0.0297 -66.682 172.9993 56.2871 113.8776 -6.4411 -123.1533 0.0175 178.9064 179.5075 -1.6037 176.6849 -2.9002 112.0173 -72.472 0.033 -179.8122 0.0026 -178.8258 -0.0233 179.8192 124.4657 -55.9177 -116.0787 63.5379 2.8599 -177.5234 -120.8546 60.2744 1.9252 -176.9457 122.8703 -56.0006 -178.7522 2.1759 0.1429 -178.929 179.2079 -1.3159 0.32 179.7962 -0.6038 -179.455 178.474 -0.3772 -0.3065 179.6634 -179.7876 0.1823 -4.0447 177.5494 -179.7059 1.8883 -177.069 2.9569 -1.4337 178.5923 -179.2164 0.621 -0.3658 179.4716 179.6651 -0.1723 -0.3048 179.8578 -179.4424 0.0968 -1.0261 178.5131 0.1409 -179.7536 -179.8854 0.2202 179.8338 -0.3426 0.2982 -179.8783 -179.4001 0.7775 0.494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2766.7320704389 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 -0.0513827252 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.023883 0.000000 5.425660 10.133562 0.000000 4.955910 7.046143 8.491740 0.000000 3.911283 8.040586 6.113525 3.814098 0.000000 3.003119 6.622674 5.959101 2.658014 3.057686 0.000000 3.747947 7.327612 6.894233 4.042070 1.359496 3.654236 0.000000 4.191182 8.606310 5.461188 5.905526 2.187047 4.680083 2.258405 0.000000 4.462341 8.249458 6.656107 2.743312 1.453353 2.503630 2.447663 3.606389 0.000000 4.898943 6.058874 8.779444 1.843934 5.147085 2.912715 5.294100 7.048500 4.230183 0.000000 3.783513 7.131072 6.756825 1.767268 2.478029 1.269900 3.085235 4.493087 1.531707 2.815602 0.000000 4.168868 4.552072 8.745881 2.827567 5.384150 3.221126 5.235164 6.979323 4.837700 1.506893 3.417233 0.000000 3.652259 4.024381 8.114435 3.901618 5.813343 3.309787 5.733946 7.143899 5.430836 2.518220 3.969891 1.395900 0.000000 4.622570 4.024179 9.637986 3.351931 5.730418 4.211943 5.258592 7.200632 5.363012 2.528894 4.161089 1.399077 2.405352 0.000000 2.734612 7.182372 4.557365 3.987217 3.049415 1.402660 3.838914 4.131075 2.934169 4.279384 2.344127 4.434946 4.206674 5.395971 0.000000 3.659157 2.731348 8.455042 5.062096 6.513619 4.339592 6.217656 7.519586 6.391713 3.806293 5.040478 2.428383 1.393280 2.788404 5.009428 0.000000 4.628481 2.733186 9.931844 4.643582 6.430635 5.061709 5.769155 7.564747 6.326469 3.812285 5.187621 2.429428 2.788779 1.391542 6.044871 2.426872 0.000000 4.172998 8.759017 5.190879 5.071833 1.347286 3.817138 2.213889 1.323466 2.531650 6.287718 3.552814 6.463022 6.685804 6.877112 3.288029 7.288476 7.457212 0.000000 1.755769 6.622627 4.013232 4.951591 3.459687 2.438917 3.910702 3.835305 3.860383 5.100123 3.379824 4.849790 4.372203 5.638159 1.403425 4.793337 5.973252 3.420412 0.000000 4.024503 8.530142 4.021832 4.745366 3.617890 2.443723 4.708652 4.591915 3.338758 5.152332 3.117714 5.578546 5.362960 6.633750 1.401147 6.255257 7.377084 3.551498 2.402083 0.000000 4.161532 1.769052 9.364342 5.344200 6.778708 5.095527 6.215829 7.707287 6.770769 4.289828 5.545139 2.783049 2.394894 2.395451 5.857971 1.388956 1.392008 7.636424 5.576459 7.191668 0.000000 2.714294 7.548595 2.723605 6.269784 4.259565 3.718346 4.782946 4.022348 4.840366 6.448917 4.616997 6.202851 5.605883 6.988295 2.439471 5.892693 7.224242 3.772154 1.390047 2.788876 6.704219 0.000000 4.537915 9.279857 2.732814 6.106472 4.394506 3.719066 5.465013 4.761411 4.434258 6.488067 4.426846 6.790511 6.411675 7.819737 2.434493 7.139576 8.431201 3.898002 2.782208 1.390166 8.107059 2.425770 0.000000 4.003940 8.830813 1.764215 6.740650 4.652504 4.194921 5.476591 4.478040 5.059980 7.027275 5.019827 7.039397 6.499791 7.955161 2.793214 6.969592 8.347970 3.980598 2.390717 2.394993 7.880254 1.390004 1.390578 0.000000 3.893997 7.717203 6.496476 5.324021 2.092119 4.531114 1.320351 1.363219 3.487665 6.464309 4.199141 6.259166 6.565655 6.255753 4.351883 6.862815 6.554838 2.103730 4.063840 5.134924 6.841936 4.601404 5.583563 5.326496 0.000000 5.025935 9.100163 6.254662 3.431824 2.065897 2.857015 3.318907 3.913341 1.090170 4.807599 2.153100 5.567381 6.045819 6.256087 2.971874 7.077929 7.253079 2.642529 4.054909 2.885401 7.604097 4.831256 3.894624 4.743792 4.143206 0.000000 5.309017 8.663095 7.699853 2.665865 2.075972 3.364371 2.708250 4.162356 1.090502 4.420199 2.174759 5.134967 5.955501 5.474479 3.991854 6.934029 6.514822 3.221415 4.897388 4.381109 7.160362 5.902933 5.481380 6.134790 3.851728 1.764013 0.000000 4.946233 6.533782 8.260617 2.410086 5.338472 2.676001 5.713282 7.211750 4.350410 1.089751 2.887758 2.159770 2.618604 3.434276 3.907362 4.009797 4.588098 6.341452 4.846615 4.592248 4.794614 6.108964 5.903276 6.539577 6.818535 4.706852 4.714024 0.000000 5.950733 6.527424 9.833740 2.345391 6.012020 3.961446 6.116759 7.984992 5.001188 1.092930 3.711269 2.156251 3.256957 2.823161 5.334125 4.452556 4.143746 7.210951 6.191762 6.123494 4.787366 7.537630 7.478626 8.082628 7.340577 5.560256 5.002293 1.769350 0.000000 3.773388 4.872317 7.550869 4.116976 5.906516 3.061939 6.061641 7.250374 5.430146 2.718626 3.943818 2.150534 1.083384 3.390069 3.800597 2.141256 3.872011 6.666220 4.087933 4.780439 3.374603 5.228895 5.785923 5.963257 6.865168 5.864392 6.071107 2.361177 3.511889 0.000000 5.354803 4.872471 10.270163 3.144259 5.773655 4.643933 5.251067 7.363930 5.320439 2.738034 4.291420 2.156258 3.391986 1.084776 5.910455 3.873149 2.139348 7.018303 6.280814 7.083788 3.376181 7.652426 8.329734 8.559413 6.342395 6.256441 5.212683 3.793895 2.759138 4.292053 0.000000 3.796979 2.870742 8.201574 5.949333 7.089222 4.839234 6.857901 7.901335 7.048624 4.673275 5.718985 3.409779 2.155947 3.871138 5.260890 1.082771 3.407012 7.711702 4.866310 6.432634 2.152502 5.775273 7.151976 6.853768 7.366329 7.647680 7.697294 4.685955 5.353077 2.471544 4.955866 0.000000 5.359741 2.872408 10.748120 5.314248 6.962443 5.958960 6.133875 7.987247 6.950841 4.682875 5.953434 3.411824 3.871658 2.155189 6.931082 3.406581 1.082888 8.001494 6.802916 8.280671 2.155231 8.025535 9.321903 9.192588 6.861659 7.940008 7.025718 5.547578 4.893267 4.954858 2.469358 4.299271 0.000000 4.719963 9.502453 4.616392 5.502461 2.134458 4.044372 3.240093 2.154286 2.862084 6.676196 3.890520 6.995337 7.140658 7.572792 3.295017 7.833365 8.224347 1.078718 3.588355 3.115262 8.330848 3.700636 3.245002 3.521090 3.162098 2.536391 3.624364 6.567419 7.600663 6.963577 7.748055 8.185863 8.847799 0.000000 4.877568 9.108796 4.879570 4.488602 3.917115 2.661774 5.109699 5.218914 3.252792 4.982055 3.064194 5.689507 5.641559 6.799608 2.143695 6.703007 7.706027 4.027884 3.382801 1.083832 7.644574 3.872673 2.146945 3.380334 5.710842 2.589863 4.161875 4.347613 5.839268 5.021221 7.143817 6.970110 8.618453 3.521621 0.000000 2.847418 7.417764 2.868822 7.068328 4.921967 4.586988 5.220793 4.288381 5.685316 7.182339 5.473803 6.744714 6.053337 7.406221 3.416809 6.099125 7.447589 4.356766 2.149664 3.870607 6.817810 1.081760 3.407929 2.157147 4.822950 5.770995 6.710351 6.913431 8.274597 5.769026 8.120115 5.868632 8.180599 4.402179 4.954407 0.000000 5.620526 10.330231 2.877912 6.817014 5.138723 4.592460 6.307153 5.478519 5.074132 7.248355 5.194979 7.686309 7.336690 8.761382 3.413964 8.125273 9.436337 4.559989 3.864820 2.151187 9.130307 3.406215 1.082634 2.154612 6.413168 4.347703 6.053878 6.591108 8.182970 6.644645 9.232375 8.122663 10.338979 3.721853 2.478198 4.302572 0.000000 4.248640 7.552315 7.154589 6.030021 3.133376 5.360160 2.101053 2.155622 4.473785 7.078196 5.066243 6.692004 6.981396 6.494207 5.225467 7.089527 6.596343 3.145011 4.753265 6.103340 6.888821 5.235831 6.502042 6.093720 1.079233 5.195462 4.740202 7.525217 7.922438 7.397264 6.572472 7.580290 6.756272 4.174944 6.730556 5.262136 7.361252 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328588 0.1125784 0.0977282 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= 1.16D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.25D-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= 663 663 663 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80797991498 -2653.80797991509 -0.000000000103 -2653.80797992 2 2.646229672289e+03 -1.179512110606e+04 3.728410491803e+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. 11696 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= 3.42D+02 5.52D+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= 6.92D+01 1.22D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.81D-01 8.59D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 4.04D-03 3.99D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.25D-05 2.24D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.70D-08 1.19D-05. 64 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.94D-11 5.17D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 6.89D-14 2.20D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.04D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 753 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. 428.582 -35.530 397.812 -43.641 -42.837 320.860 473.765 -41.645 470.845 -58.689 -51.952 381.973 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT114019.300S Sun Jul 25 20:18:29 2021 4.38242234e-01 2.42176867e+00 -2.28441995e+00 4.28581794e+02 -3.55301267e+01 3.97811736e+02 -4.36409857e+01 -4.28372186e+01 3.20859525e+02 -4.7306 0.0003 0.0017 0.0018 4.1858 8.2862 12.5308 23.5322 27.8729 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 12.4371 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0.000000588 0.000000048 0.000006954 -0.000002555 -0.000003549 -0.000002692 -0.000006511 -0.000003143 -0.000000629 -0.000006185 -0.000009606 -0.000015229 0.000000969 -0.000004921 0.000004583 -0.000003123 -0.000003539 0.000005013 -0.000002240 0.000004020 -0.000002885 0.000002485 0.000001655 -0.000001701 0.000000766 -0.000001854 0.000000852 -0.000001722 0.000001335 -0.000001966 0.000005995 -0.000000150 -0.000001670 0.000002402 0.000003179 0.000015161 0.000000092 0.000005491 0.000000385 -0.000000057 -0.000002826 -0.000004057 -0.000002548 0.000001423 0.000003576 0.000005411 -0.000004966 0.000001963 0.000007708 0.000003359 -0.000005656 0.000002005 0.000000100 0.000005012 -0.000000651 0.000003508 0.000012672 -0.000007074 -0.000002317 -0.000001640 -0.000004036 -0.000000916 -0.000000986 -0.000007729 0.000001217 -0.000004288 -0.000000536 -0.000001242 -0.000005616 -0.000001849 -0.000001004 -0.000002392 0.000003324 0.000000995 0.000000161 -0.000002595 0.000000975 -0.000001475 0.000007740 0.000000341 0.000000955 0.000002864 0.000000491 0.000002914 -0.000003925 -0.000002105 -0.000004917 -0.000001655 0.000001701 0.000002888 0.000004418 -0.000000438 -0.000003239 0.000001694 0.000001249 0.000008721 -0.000003384 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 25-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_trans/octanol/ #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_trans CONF105 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 2766.7320704389 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 -0.0513827252 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.023883 0.000000 5.425660 10.133562 0.000000 4.955910 7.046143 8.491740 0.000000 3.911283 8.040586 6.113525 3.814098 0.000000 3.003119 6.622674 5.959101 2.658014 3.057686 0.000000 3.747947 7.327612 6.894233 4.042070 1.359496 3.654236 0.000000 4.191182 8.606310 5.461188 5.905526 2.187047 4.680083 2.258405 0.000000 4.462341 8.249458 6.656107 2.743312 1.453353 2.503630 2.447663 3.606389 0.000000 4.898943 6.058874 8.779444 1.843934 5.147085 2.912715 5.294100 7.048500 4.230183 0.000000 3.783513 7.131072 6.756825 1.767268 2.478029 1.269900 3.085235 4.493087 1.531707 2.815602 0.000000 4.168868 4.552072 8.745881 2.827567 5.384150 3.221126 5.235164 6.979323 4.837700 1.506893 3.417233 0.000000 3.652259 4.024381 8.114435 3.901618 5.813343 3.309787 5.733946 7.143899 5.430836 2.518220 3.969891 1.395900 0.000000 4.622570 4.024179 9.637986 3.351931 5.730418 4.211943 5.258592 7.200632 5.363012 2.528894 4.161089 1.399077 2.405352 0.000000 2.734612 7.182372 4.557365 3.987217 3.049415 1.402660 3.838914 4.131075 2.934169 4.279384 2.344127 4.434946 4.206674 5.395971 0.000000 3.659157 2.731348 8.455042 5.062096 6.513619 4.339592 6.217656 7.519586 6.391713 3.806293 5.040478 2.428383 1.393280 2.788404 5.009428 0.000000 4.628481 2.733186 9.931844 4.643582 6.430635 5.061709 5.769155 7.564747 6.326469 3.812285 5.187621 2.429428 2.788779 1.391542 6.044871 2.426872 0.000000 4.172998 8.759017 5.190879 5.071833 1.347286 3.817138 2.213889 1.323466 2.531650 6.287718 3.552814 6.463022 6.685804 6.877112 3.288029 7.288476 7.457212 0.000000 1.755769 6.622627 4.013232 4.951591 3.459687 2.438917 3.910702 3.835305 3.860383 5.100123 3.379824 4.849790 4.372203 5.638159 1.403425 4.793337 5.973252 3.420412 0.000000 4.024503 8.530142 4.021832 4.745366 3.617890 2.443723 4.708652 4.591915 3.338758 5.152332 3.117714 5.578546 5.362960 6.633750 1.401147 6.255257 7.377084 3.551498 2.402083 0.000000 4.161532 1.769052 9.364342 5.344200 6.778708 5.095527 6.215829 7.707287 6.770769 4.289828 5.545139 2.783049 2.394894 2.395451 5.857971 1.388956 1.392008 7.636424 5.576459 7.191668 0.000000 2.714294 7.548595 2.723605 6.269784 4.259565 3.718346 4.782946 4.022348 4.840366 6.448917 4.616997 6.202851 5.605883 6.988295 2.439471 5.892693 7.224242 3.772154 1.390047 2.788876 6.704219 0.000000 4.537915 9.279857 2.732814 6.106472 4.394506 3.719066 5.465013 4.761411 4.434258 6.488067 4.426846 6.790511 6.411675 7.819737 2.434493 7.139576 8.431201 3.898002 2.782208 1.390166 8.107059 2.425770 0.000000 4.003940 8.830813 1.764215 6.740650 4.652504 4.194921 5.476591 4.478040 5.059980 7.027275 5.019827 7.039397 6.499791 7.955161 2.793214 6.969592 8.347970 3.980598 2.390717 2.394993 7.880254 1.390004 1.390578 0.000000 3.893997 7.717203 6.496476 5.324021 2.092119 4.531114 1.320351 1.363219 3.487665 6.464309 4.199141 6.259166 6.565655 6.255753 4.351883 6.862815 6.554838 2.103730 4.063840 5.134924 6.841936 4.601404 5.583563 5.326496 0.000000 5.025935 9.100163 6.254662 3.431824 2.065897 2.857015 3.318907 3.913341 1.090170 4.807599 2.153100 5.567381 6.045819 6.256087 2.971874 7.077929 7.253079 2.642529 4.054909 2.885401 7.604097 4.831256 3.894624 4.743792 4.143206 0.000000 5.309017 8.663095 7.699853 2.665865 2.075972 3.364371 2.708250 4.162356 1.090502 4.420199 2.174759 5.134967 5.955501 5.474479 3.991854 6.934029 6.514822 3.221415 4.897388 4.381109 7.160362 5.902933 5.481380 6.134790 3.851728 1.764013 0.000000 4.946233 6.533782 8.260617 2.410086 5.338472 2.676001 5.713282 7.211750 4.350410 1.089751 2.887758 2.159770 2.618604 3.434276 3.907362 4.009797 4.588098 6.341452 4.846615 4.592248 4.794614 6.108964 5.903276 6.539577 6.818535 4.706852 4.714024 0.000000 5.950733 6.527424 9.833740 2.345391 6.012020 3.961446 6.116759 7.984992 5.001188 1.092930 3.711269 2.156251 3.256957 2.823161 5.334125 4.452556 4.143746 7.210951 6.191762 6.123494 4.787366 7.537630 7.478626 8.082628 7.340577 5.560256 5.002293 1.769350 0.000000 3.773388 4.872317 7.550869 4.116976 5.906516 3.061939 6.061641 7.250374 5.430146 2.718626 3.943818 2.150534 1.083384 3.390069 3.800597 2.141256 3.872011 6.666220 4.087933 4.780439 3.374603 5.228895 5.785923 5.963257 6.865168 5.864392 6.071107 2.361177 3.511889 0.000000 5.354803 4.872471 10.270163 3.144259 5.773655 4.643933 5.251067 7.363930 5.320439 2.738034 4.291420 2.156258 3.391986 1.084776 5.910455 3.873149 2.139348 7.018303 6.280814 7.083788 3.376181 7.652426 8.329734 8.559413 6.342395 6.256441 5.212683 3.793895 2.759138 4.292053 0.000000 3.796979 2.870742 8.201574 5.949333 7.089222 4.839234 6.857901 7.901335 7.048624 4.673275 5.718985 3.409779 2.155947 3.871138 5.260890 1.082771 3.407012 7.711702 4.866310 6.432634 2.152502 5.775273 7.151976 6.853768 7.366329 7.647680 7.697294 4.685955 5.353077 2.471544 4.955866 0.000000 5.359741 2.872408 10.748120 5.314248 6.962443 5.958960 6.133875 7.987247 6.950841 4.682875 5.953434 3.411824 3.871658 2.155189 6.931082 3.406581 1.082888 8.001494 6.802916 8.280671 2.155231 8.025535 9.321903 9.192588 6.861659 7.940008 7.025718 5.547578 4.893267 4.954858 2.469358 4.299271 0.000000 4.719963 9.502453 4.616392 5.502461 2.134458 4.044372 3.240093 2.154286 2.862084 6.676196 3.890520 6.995337 7.140658 7.572792 3.295017 7.833365 8.224347 1.078718 3.588355 3.115262 8.330848 3.700636 3.245002 3.521090 3.162098 2.536391 3.624364 6.567419 7.600663 6.963577 7.748055 8.185863 8.847799 0.000000 4.877568 9.108796 4.879570 4.488602 3.917115 2.661774 5.109699 5.218914 3.252792 4.982055 3.064194 5.689507 5.641559 6.799608 2.143695 6.703007 7.706027 4.027884 3.382801 1.083832 7.644574 3.872673 2.146945 3.380334 5.710842 2.589863 4.161875 4.347613 5.839268 5.021221 7.143817 6.970110 8.618453 3.521621 0.000000 2.847418 7.417764 2.868822 7.068328 4.921967 4.586988 5.220793 4.288381 5.685316 7.182339 5.473803 6.744714 6.053337 7.406221 3.416809 6.099125 7.447589 4.356766 2.149664 3.870607 6.817810 1.081760 3.407929 2.157147 4.822950 5.770995 6.710351 6.913431 8.274597 5.769026 8.120115 5.868632 8.180599 4.402179 4.954407 0.000000 5.620526 10.330231 2.877912 6.817014 5.138723 4.592460 6.307153 5.478519 5.074132 7.248355 5.194979 7.686309 7.336690 8.761382 3.413964 8.125273 9.436337 4.559989 3.864820 2.151187 9.130307 3.406215 1.082634 2.154612 6.413168 4.347703 6.053878 6.591108 8.182970 6.644645 9.232375 8.122663 10.338979 3.721853 2.478198 4.302572 0.000000 4.248640 7.552315 7.154589 6.030021 3.133376 5.360160 2.101053 2.155622 4.473785 7.078196 5.066243 6.692004 6.981396 6.494207 5.225467 7.089527 6.596343 3.145011 4.753265 6.103340 6.888821 5.235831 6.502042 6.093720 1.079233 5.195462 4.740202 7.525217 7.922438 7.397264 6.572472 7.580290 6.756272 4.174944 6.730556 5.262136 7.361252 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328588 0.1125784 0.0977282 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= 1.16D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.25D-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= 663 663 663 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80797991478 -2653.80797991 1 2.646229672069e+03 -1.179512110359e+04 3.728410489555e+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. PT1031.599S Sun Jul 25 20:19:38 2021 GINC-CIBELES2-323 PAULAPLA 25-Jul-2021 0 Wavefunction imibenconazole_trans CONF105 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8079799 RMSD=3.822e-09 Dipole=0.3879182,1.8883087,-2.7494367 Quadrupole=-6.1204721,3.2352663,2.8852057,0.8958546,-5.9753195,-5.3909191 PG=C01 [X(C17H13Cl3N4S1)] 0 0.0039895201 -1.2874748051 1.0819076478 0 -4.8536114356 -2.3177592319 1.8445513292 0 5.0418855887 -2.7584984776 -0.2941305662 0 -1.2697804587 2.8161484298 -1.3876727661 0 1.7143454124 2.2259784954 0.9132045927 0 0.2248666688 0.6243182802 -1.2235177563 0 0.8803213622 2.2424720341 1.9866849441 0 2.8878220786 1.3754206684 2.5510933485 0 1.2796166348 2.7316782462 -0.3781182404 0 -2.389130301 1.546146701 -2.1185938273 0 0.1710296588 1.8719531479 -0.9929620809 0 -2.9945009369 0.5912690077 -1.122369574 0 -2.7713343427 -0.7818354457 -1.2377702492 0 -3.8064193812 1.0563891746 -0.0822408461 0 1.3779588792 -0.1375669547 -0.9840111661 0 -3.3441159184 -1.6812250061 -0.3409710372 0 -4.379989509 0.1753367152 0.8294352753 0 2.9051016639 1.7062141214 1.2697506786 0 1.3997700605 -1.1049207033 0.0325285626 0 2.5076128822 -0.0255701821 -1.8053211656 0 -4.1375497152 -1.1879568567 0.6868174075 0 2.5141112145 -1.9056596852 0.2545454337 0 3.6295614421 -0.8221550077 -1.6072139959 0 3.6213369445 -1.7496687297 -0.5711843591 0 1.6289630944 1.7228785196 2.9421357362 0 2.1436723924 2.7333659512 -1.0428547989 0 0.9489312273 3.7632948854 -0.2531831705 0 -1.8307199253 1.017890491 -2.8910450724 0 -3.1607902489 2.1488995072 -2.6041098327 0 -2.1313283747 -1.1586608767 -2.026512949 0 -3.9899569291 2.119896505 0.0273313895 0 -3.1585045857 -2.7440137612 -0.4327455298 0 -5.0029666199 0.5431147217 1.6352181532 0 3.7197737986 1.5784214957 0.5743294379 0 2.4961800935 0.7012419981 -2.6092520694 0 2.5159891107 -2.6280563382 1.0597430633 0 4.4949975951 -0.7188731058 -2.2494367052 0 1.2589551979 1.5878766933 3.9469306391 Gaussian 16 25-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_trans/octanol/ #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_trans CONF105 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 2766.7320704389 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 -0.0513827252 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.023883 0.000000 5.425660 10.133562 0.000000 4.955910 7.046143 8.491740 0.000000 3.911283 8.040586 6.113525 3.814098 0.000000 3.003119 6.622674 5.959101 2.658014 3.057686 0.000000 3.747947 7.327612 6.894233 4.042070 1.359496 3.654236 0.000000 4.191182 8.606310 5.461188 5.905526 2.187047 4.680083 2.258405 0.000000 4.462341 8.249458 6.656107 2.743312 1.453353 2.503630 2.447663 3.606389 0.000000 4.898943 6.058874 8.779444 1.843934 5.147085 2.912715 5.294100 7.048500 4.230183 0.000000 3.783513 7.131072 6.756825 1.767268 2.478029 1.269900 3.085235 4.493087 1.531707 2.815602 0.000000 4.168868 4.552072 8.745881 2.827567 5.384150 3.221126 5.235164 6.979323 4.837700 1.506893 3.417233 0.000000 3.652259 4.024381 8.114435 3.901618 5.813343 3.309787 5.733946 7.143899 5.430836 2.518220 3.969891 1.395900 0.000000 4.622570 4.024179 9.637986 3.351931 5.730418 4.211943 5.258592 7.200632 5.363012 2.528894 4.161089 1.399077 2.405352 0.000000 2.734612 7.182372 4.557365 3.987217 3.049415 1.402660 3.838914 4.131075 2.934169 4.279384 2.344127 4.434946 4.206674 5.395971 0.000000 3.659157 2.731348 8.455042 5.062096 6.513619 4.339592 6.217656 7.519586 6.391713 3.806293 5.040478 2.428383 1.393280 2.788404 5.009428 0.000000 4.628481 2.733186 9.931844 4.643582 6.430635 5.061709 5.769155 7.564747 6.326469 3.812285 5.187621 2.429428 2.788779 1.391542 6.044871 2.426872 0.000000 4.172998 8.759017 5.190879 5.071833 1.347286 3.817138 2.213889 1.323466 2.531650 6.287718 3.552814 6.463022 6.685804 6.877112 3.288029 7.288476 7.457212 0.000000 1.755769 6.622627 4.013232 4.951591 3.459687 2.438917 3.910702 3.835305 3.860383 5.100123 3.379824 4.849790 4.372203 5.638159 1.403425 4.793337 5.973252 3.420412 0.000000 4.024503 8.530142 4.021832 4.745366 3.617890 2.443723 4.708652 4.591915 3.338758 5.152332 3.117714 5.578546 5.362960 6.633750 1.401147 6.255257 7.377084 3.551498 2.402083 0.000000 4.161532 1.769052 9.364342 5.344200 6.778708 5.095527 6.215829 7.707287 6.770769 4.289828 5.545139 2.783049 2.394894 2.395451 5.857971 1.388956 1.392008 7.636424 5.576459 7.191668 0.000000 2.714294 7.548595 2.723605 6.269784 4.259565 3.718346 4.782946 4.022348 4.840366 6.448917 4.616997 6.202851 5.605883 6.988295 2.439471 5.892693 7.224242 3.772154 1.390047 2.788876 6.704219 0.000000 4.537915 9.279857 2.732814 6.106472 4.394506 3.719066 5.465013 4.761411 4.434258 6.488067 4.426846 6.790511 6.411675 7.819737 2.434493 7.139576 8.431201 3.898002 2.782208 1.390166 8.107059 2.425770 0.000000 4.003940 8.830813 1.764215 6.740650 4.652504 4.194921 5.476591 4.478040 5.059980 7.027275 5.019827 7.039397 6.499791 7.955161 2.793214 6.969592 8.347970 3.980598 2.390717 2.394993 7.880254 1.390004 1.390578 0.000000 3.893997 7.717203 6.496476 5.324021 2.092119 4.531114 1.320351 1.363219 3.487665 6.464309 4.199141 6.259166 6.565655 6.255753 4.351883 6.862815 6.554838 2.103730 4.063840 5.134924 6.841936 4.601404 5.583563 5.326496 0.000000 5.025935 9.100163 6.254662 3.431824 2.065897 2.857015 3.318907 3.913341 1.090170 4.807599 2.153100 5.567381 6.045819 6.256087 2.971874 7.077929 7.253079 2.642529 4.054909 2.885401 7.604097 4.831256 3.894624 4.743792 4.143206 0.000000 5.309017 8.663095 7.699853 2.665865 2.075972 3.364371 2.708250 4.162356 1.090502 4.420199 2.174759 5.134967 5.955501 5.474479 3.991854 6.934029 6.514822 3.221415 4.897388 4.381109 7.160362 5.902933 5.481380 6.134790 3.851728 1.764013 0.000000 4.946233 6.533782 8.260617 2.410086 5.338472 2.676001 5.713282 7.211750 4.350410 1.089751 2.887758 2.159770 2.618604 3.434276 3.907362 4.009797 4.588098 6.341452 4.846615 4.592248 4.794614 6.108964 5.903276 6.539577 6.818535 4.706852 4.714024 0.000000 5.950733 6.527424 9.833740 2.345391 6.012020 3.961446 6.116759 7.984992 5.001188 1.092930 3.711269 2.156251 3.256957 2.823161 5.334125 4.452556 4.143746 7.210951 6.191762 6.123494 4.787366 7.537630 7.478626 8.082628 7.340577 5.560256 5.002293 1.769350 0.000000 3.773388 4.872317 7.550869 4.116976 5.906516 3.061939 6.061641 7.250374 5.430146 2.718626 3.943818 2.150534 1.083384 3.390069 3.800597 2.141256 3.872011 6.666220 4.087933 4.780439 3.374603 5.228895 5.785923 5.963257 6.865168 5.864392 6.071107 2.361177 3.511889 0.000000 5.354803 4.872471 10.270163 3.144259 5.773655 4.643933 5.251067 7.363930 5.320439 2.738034 4.291420 2.156258 3.391986 1.084776 5.910455 3.873149 2.139348 7.018303 6.280814 7.083788 3.376181 7.652426 8.329734 8.559413 6.342395 6.256441 5.212683 3.793895 2.759138 4.292053 0.000000 3.796979 2.870742 8.201574 5.949333 7.089222 4.839234 6.857901 7.901335 7.048624 4.673275 5.718985 3.409779 2.155947 3.871138 5.260890 1.082771 3.407012 7.711702 4.866310 6.432634 2.152502 5.775273 7.151976 6.853768 7.366329 7.647680 7.697294 4.685955 5.353077 2.471544 4.955866 0.000000 5.359741 2.872408 10.748120 5.314248 6.962443 5.958960 6.133875 7.987247 6.950841 4.682875 5.953434 3.411824 3.871658 2.155189 6.931082 3.406581 1.082888 8.001494 6.802916 8.280671 2.155231 8.025535 9.321903 9.192588 6.861659 7.940008 7.025718 5.547578 4.893267 4.954858 2.469358 4.299271 0.000000 4.719963 9.502453 4.616392 5.502461 2.134458 4.044372 3.240093 2.154286 2.862084 6.676196 3.890520 6.995337 7.140658 7.572792 3.295017 7.833365 8.224347 1.078718 3.588355 3.115262 8.330848 3.700636 3.245002 3.521090 3.162098 2.536391 3.624364 6.567419 7.600663 6.963577 7.748055 8.185863 8.847799 0.000000 4.877568 9.108796 4.879570 4.488602 3.917115 2.661774 5.109699 5.218914 3.252792 4.982055 3.064194 5.689507 5.641559 6.799608 2.143695 6.703007 7.706027 4.027884 3.382801 1.083832 7.644574 3.872673 2.146945 3.380334 5.710842 2.589863 4.161875 4.347613 5.839268 5.021221 7.143817 6.970110 8.618453 3.521621 0.000000 2.847418 7.417764 2.868822 7.068328 4.921967 4.586988 5.220793 4.288381 5.685316 7.182339 5.473803 6.744714 6.053337 7.406221 3.416809 6.099125 7.447589 4.356766 2.149664 3.870607 6.817810 1.081760 3.407929 2.157147 4.822950 5.770995 6.710351 6.913431 8.274597 5.769026 8.120115 5.868632 8.180599 4.402179 4.954407 0.000000 5.620526 10.330231 2.877912 6.817014 5.138723 4.592460 6.307153 5.478519 5.074132 7.248355 5.194979 7.686309 7.336690 8.761382 3.413964 8.125273 9.436337 4.559989 3.864820 2.151187 9.130307 3.406215 1.082634 2.154612 6.413168 4.347703 6.053878 6.591108 8.182970 6.644645 9.232375 8.122663 10.338979 3.721853 2.478198 4.302572 0.000000 4.248640 7.552315 7.154589 6.030021 3.133376 5.360160 2.101053 2.155622 4.473785 7.078196 5.066243 6.692004 6.981396 6.494207 5.225467 7.089527 6.596343 3.145011 4.753265 6.103340 6.888821 5.235831 6.502042 6.093720 1.079233 5.195462 4.740202 7.525217 7.922438 7.397264 6.572472 7.580290 6.756272 4.174944 6.730556 5.262136 7.361252 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328588 0.1125784 0.0977282 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= 1.16D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.25D-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= 663 663 663 663 663 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80797991477 -2653.80797991525 -0.000000000473 -2653.80797992 2 2.646229672099e+03 -1.179512110386e+04 3.728410489797e+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 4.1137 301.40 0.1032 0.000 105 106 0.66880 -2653.65680559 2 Singlet-A 4.5571 272.07 0.0283 0.000 101 106 -0.11624 102 106 -0.19034 105 107 0.64217 3 Singlet-A 4.8033 258.12 0.1295 0.000 104 106 0.50093 105 106 0.13596 105 108 0.40603 105 109 -0.10570 105 110 -0.12147 4 Singlet-A 4.8598 255.12 0.0027 0.000 104 106 -0.45156 104 109 -0.12031 105 108 0.49761 5 Singlet-A 4.9716 249.39 0.1191 0.000 103 106 0.53646 103 108 0.13393 104 106 0.12371 104 109 -0.22208 104 110 0.10296 105 110 0.27344 6 Singlet-A 5.0582 245.12 0.1002 0.000 101 108 -0.10667 103 106 0.16721 103 108 -0.20622 104 109 0.11086 105 108 0.22505 105 109 0.54329 105 110 0.10558 7 Singlet-A 5.1394 241.24 0.0199 0.000 101 108 0.13504 102 108 -0.12792 103 106 -0.30324 104 107 -0.19196 104 108 0.22364 104 109 -0.22338 105 109 0.20130 105 110 0.33790 105 111 -0.18331 8 Singlet-A 5.1760 239.53 0.0031 0.000 103 108 -0.22233 104 109 0.16769 104 110 -0.11376 105 109 -0.23407 105 110 0.39481 105 112 -0.39312 9 Singlet-A 5.2155 237.72 0.0195 0.000 102 106 0.22384 103 107 -0.22620 103 108 0.19466 104 107 0.50183 105 107 0.14181 105 111 -0.22698 10 Singlet-A 5.2356 236.81 0.0070 0.000 103 107 0.10023 103 108 -0.16626 104 109 0.17604 105 109 -0.21893 105 110 0.17221 105 111 -0.31089 105 112 0.45605 PT50716.100S Sun Jul 25 21:12:35 2021 GINC-CIBELES2-323 PAULAPLA 25-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF105 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8079799 RMSD=7.448e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 0.0039895201 -1.2874748051 1.0819076478 0 -4.8536114356 -2.3177592319 1.8445513292 0 5.0418855887 -2.7584984776 -0.2941305662 0 -1.2697804587 2.8161484298 -1.3876727661 0 1.7143454124 2.2259784954 0.9132045927 0 0.2248666688 0.6243182802 -1.2235177563 0 0.8803213622 2.2424720341 1.9866849441 0 2.8878220786 1.3754206684 2.5510933485 0 1.2796166348 2.7316782462 -0.3781182404 0 -2.389130301 1.546146701 -2.1185938273 0 0.1710296588 1.8719531479 -0.9929620809 0 -2.9945009369 0.5912690077 -1.122369574 0 -2.7713343427 -0.7818354457 -1.2377702492 0 -3.8064193812 1.0563891746 -0.0822408461 0 1.3779588792 -0.1375669547 -0.9840111661 0 -3.3441159184 -1.6812250061 -0.3409710372 0 -4.379989509 0.1753367152 0.8294352753 0 2.9051016639 1.7062141214 1.2697506786 0 1.3997700605 -1.1049207033 0.0325285626 0 2.5076128822 -0.0255701821 -1.8053211656 0 -4.1375497152 -1.1879568567 0.6868174075 0 2.5141112145 -1.9056596852 0.2545454337 0 3.6295614421 -0.8221550077 -1.6072139959 0 3.6213369445 -1.7496687297 -0.5711843591 0 1.6289630944 1.7228785196 2.9421357362 0 2.1436723924 2.7333659512 -1.0428547989 0 0.9489312273 3.7632948854 -0.2531831705 0 -1.8307199253 1.017890491 -2.8910450724 0 -3.1607902489 2.1488995072 -2.6041098327 0 -2.1313283747 -1.1586608767 -2.026512949 0 -3.9899569291 2.119896505 0.0273313895 0 -3.1585045857 -2.7440137612 -0.4327455298 0 -5.0029666199 0.5431147217 1.6352181532 0 3.7197737986 1.5784214957 0.5743294379 0 2.4961800935 0.7012419981 -2.6092520694 0 2.5159891107 -2.6280563382 1.0597430633 0 4.4949975951 -0.7188731058 -2.2494367052 0 1.2589551979 1.5878766933 3.9469306391 Gaussian 16 25-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_trans/octanol/ #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_trans CONF105 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 2766.7320704389 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 -0.0513827252 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.023883 0.000000 5.425660 10.133562 0.000000 4.955910 7.046143 8.491740 0.000000 3.911283 8.040586 6.113525 3.814098 0.000000 3.003119 6.622674 5.959101 2.658014 3.057686 0.000000 3.747947 7.327612 6.894233 4.042070 1.359496 3.654236 0.000000 4.191182 8.606310 5.461188 5.905526 2.187047 4.680083 2.258405 0.000000 4.462341 8.249458 6.656107 2.743312 1.453353 2.503630 2.447663 3.606389 0.000000 4.898943 6.058874 8.779444 1.843934 5.147085 2.912715 5.294100 7.048500 4.230183 0.000000 3.783513 7.131072 6.756825 1.767268 2.478029 1.269900 3.085235 4.493087 1.531707 2.815602 0.000000 4.168868 4.552072 8.745881 2.827567 5.384150 3.221126 5.235164 6.979323 4.837700 1.506893 3.417233 0.000000 3.652259 4.024381 8.114435 3.901618 5.813343 3.309787 5.733946 7.143899 5.430836 2.518220 3.969891 1.395900 0.000000 4.622570 4.024179 9.637986 3.351931 5.730418 4.211943 5.258592 7.200632 5.363012 2.528894 4.161089 1.399077 2.405352 0.000000 2.734612 7.182372 4.557365 3.987217 3.049415 1.402660 3.838914 4.131075 2.934169 4.279384 2.344127 4.434946 4.206674 5.395971 0.000000 3.659157 2.731348 8.455042 5.062096 6.513619 4.339592 6.217656 7.519586 6.391713 3.806293 5.040478 2.428383 1.393280 2.788404 5.009428 0.000000 4.628481 2.733186 9.931844 4.643582 6.430635 5.061709 5.769155 7.564747 6.326469 3.812285 5.187621 2.429428 2.788779 1.391542 6.044871 2.426872 0.000000 4.172998 8.759017 5.190879 5.071833 1.347286 3.817138 2.213889 1.323466 2.531650 6.287718 3.552814 6.463022 6.685804 6.877112 3.288029 7.288476 7.457212 0.000000 1.755769 6.622627 4.013232 4.951591 3.459687 2.438917 3.910702 3.835305 3.860383 5.100123 3.379824 4.849790 4.372203 5.638159 1.403425 4.793337 5.973252 3.420412 0.000000 4.024503 8.530142 4.021832 4.745366 3.617890 2.443723 4.708652 4.591915 3.338758 5.152332 3.117714 5.578546 5.362960 6.633750 1.401147 6.255257 7.377084 3.551498 2.402083 0.000000 4.161532 1.769052 9.364342 5.344200 6.778708 5.095527 6.215829 7.707287 6.770769 4.289828 5.545139 2.783049 2.394894 2.395451 5.857971 1.388956 1.392008 7.636424 5.576459 7.191668 0.000000 2.714294 7.548595 2.723605 6.269784 4.259565 3.718346 4.782946 4.022348 4.840366 6.448917 4.616997 6.202851 5.605883 6.988295 2.439471 5.892693 7.224242 3.772154 1.390047 2.788876 6.704219 0.000000 4.537915 9.279857 2.732814 6.106472 4.394506 3.719066 5.465013 4.761411 4.434258 6.488067 4.426846 6.790511 6.411675 7.819737 2.434493 7.139576 8.431201 3.898002 2.782208 1.390166 8.107059 2.425770 0.000000 4.003940 8.830813 1.764215 6.740650 4.652504 4.194921 5.476591 4.478040 5.059980 7.027275 5.019827 7.039397 6.499791 7.955161 2.793214 6.969592 8.347970 3.980598 2.390717 2.394993 7.880254 1.390004 1.390578 0.000000 3.893997 7.717203 6.496476 5.324021 2.092119 4.531114 1.320351 1.363219 3.487665 6.464309 4.199141 6.259166 6.565655 6.255753 4.351883 6.862815 6.554838 2.103730 4.063840 5.134924 6.841936 4.601404 5.583563 5.326496 0.000000 5.025935 9.100163 6.254662 3.431824 2.065897 2.857015 3.318907 3.913341 1.090170 4.807599 2.153100 5.567381 6.045819 6.256087 2.971874 7.077929 7.253079 2.642529 4.054909 2.885401 7.604097 4.831256 3.894624 4.743792 4.143206 0.000000 5.309017 8.663095 7.699853 2.665865 2.075972 3.364371 2.708250 4.162356 1.090502 4.420199 2.174759 5.134967 5.955501 5.474479 3.991854 6.934029 6.514822 3.221415 4.897388 4.381109 7.160362 5.902933 5.481380 6.134790 3.851728 1.764013 0.000000 4.946233 6.533782 8.260617 2.410086 5.338472 2.676001 5.713282 7.211750 4.350410 1.089751 2.887758 2.159770 2.618604 3.434276 3.907362 4.009797 4.588098 6.341452 4.846615 4.592248 4.794614 6.108964 5.903276 6.539577 6.818535 4.706852 4.714024 0.000000 5.950733 6.527424 9.833740 2.345391 6.012020 3.961446 6.116759 7.984992 5.001188 1.092930 3.711269 2.156251 3.256957 2.823161 5.334125 4.452556 4.143746 7.210951 6.191762 6.123494 4.787366 7.537630 7.478626 8.082628 7.340577 5.560256 5.002293 1.769350 0.000000 3.773388 4.872317 7.550869 4.116976 5.906516 3.061939 6.061641 7.250374 5.430146 2.718626 3.943818 2.150534 1.083384 3.390069 3.800597 2.141256 3.872011 6.666220 4.087933 4.780439 3.374603 5.228895 5.785923 5.963257 6.865168 5.864392 6.071107 2.361177 3.511889 0.000000 5.354803 4.872471 10.270163 3.144259 5.773655 4.643933 5.251067 7.363930 5.320439 2.738034 4.291420 2.156258 3.391986 1.084776 5.910455 3.873149 2.139348 7.018303 6.280814 7.083788 3.376181 7.652426 8.329734 8.559413 6.342395 6.256441 5.212683 3.793895 2.759138 4.292053 0.000000 3.796979 2.870742 8.201574 5.949333 7.089222 4.839234 6.857901 7.901335 7.048624 4.673275 5.718985 3.409779 2.155947 3.871138 5.260890 1.082771 3.407012 7.711702 4.866310 6.432634 2.152502 5.775273 7.151976 6.853768 7.366329 7.647680 7.697294 4.685955 5.353077 2.471544 4.955866 0.000000 5.359741 2.872408 10.748120 5.314248 6.962443 5.958960 6.133875 7.987247 6.950841 4.682875 5.953434 3.411824 3.871658 2.155189 6.931082 3.406581 1.082888 8.001494 6.802916 8.280671 2.155231 8.025535 9.321903 9.192588 6.861659 7.940008 7.025718 5.547578 4.893267 4.954858 2.469358 4.299271 0.000000 4.719963 9.502453 4.616392 5.502461 2.134458 4.044372 3.240093 2.154286 2.862084 6.676196 3.890520 6.995337 7.140658 7.572792 3.295017 7.833365 8.224347 1.078718 3.588355 3.115262 8.330848 3.700636 3.245002 3.521090 3.162098 2.536391 3.624364 6.567419 7.600663 6.963577 7.748055 8.185863 8.847799 0.000000 4.877568 9.108796 4.879570 4.488602 3.917115 2.661774 5.109699 5.218914 3.252792 4.982055 3.064194 5.689507 5.641559 6.799608 2.143695 6.703007 7.706027 4.027884 3.382801 1.083832 7.644574 3.872673 2.146945 3.380334 5.710842 2.589863 4.161875 4.347613 5.839268 5.021221 7.143817 6.970110 8.618453 3.521621 0.000000 2.847418 7.417764 2.868822 7.068328 4.921967 4.586988 5.220793 4.288381 5.685316 7.182339 5.473803 6.744714 6.053337 7.406221 3.416809 6.099125 7.447589 4.356766 2.149664 3.870607 6.817810 1.081760 3.407929 2.157147 4.822950 5.770995 6.710351 6.913431 8.274597 5.769026 8.120115 5.868632 8.180599 4.402179 4.954407 0.000000 5.620526 10.330231 2.877912 6.817014 5.138723 4.592460 6.307153 5.478519 5.074132 7.248355 5.194979 7.686309 7.336690 8.761382 3.413964 8.125273 9.436337 4.559989 3.864820 2.151187 9.130307 3.406215 1.082634 2.154612 6.413168 4.347703 6.053878 6.591108 8.182970 6.644645 9.232375 8.122663 10.338979 3.721853 2.478198 4.302572 0.000000 4.248640 7.552315 7.154589 6.030021 3.133376 5.360160 2.101053 2.155622 4.473785 7.078196 5.066243 6.692004 6.981396 6.494207 5.225467 7.089527 6.596343 3.145011 4.753265 6.103340 6.888821 5.235831 6.502042 6.093720 1.079233 5.195462 4.740202 7.525217 7.922438 7.397264 6.572472 7.580290 6.756272 4.174944 6.730556 5.262136 7.361252 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2328588 0.1125784 0.0977282 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= 1.14D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.75D-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= 1245 1245 1245 1245 1245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81184774702 -2653.89047384558 -0.078626098559 -2653.89029334043 0.000180505156 -2653.89104888204 -0.000755541619 -2653.89108411642 -0.000035234380 -2653.89108920161 -0.000005085186 -2653.89109027402 -0.000001072414 -2653.89109030422 -0.000000030195 -2653.89109031476 -0.000000010540 -2653.89109031577 -0.000000001006 -2653.89109031580 -0.000000000032 -2653.89109031575 0.000000000046 -2653.89109032 12 2.645861962387e+03 -1.179529861680e+04 3.728872602046e+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. PT47140.300S Sun Jul 25 22:01:46 2021 GINC-CIBELES2-323 PAULAPLA 25-Jul-2021 0 Single Point imibenconazole_trans CONF105 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8910903 RMSD=4.541e-09 Dipole=0.3296579,1.8951219,-2.7329431 Quadrupole=-6.1521528,3.2708476,2.8813052,0.8683397,-5.6332801,-5.2359277 PG=C01 [X(C17H13Cl3N4S1)] 0 0.0039895201 -1.2874748051 1.0819076478 0 -4.8536114356 -2.3177592319 1.8445513292 0 5.0418855887 -2.7584984776 -0.2941305662 0 -1.2697804587 2.8161484298 -1.3876727661 0 1.7143454124 2.2259784954 0.9132045927 0 0.2248666688 0.6243182802 -1.2235177563 0 0.8803213622 2.2424720341 1.9866849441 0 2.8878220786 1.3754206684 2.5510933485 0 1.2796166348 2.7316782462 -0.3781182404 0 -2.389130301 1.546146701 -2.1185938273 0 0.1710296588 1.8719531479 -0.9929620809 0 -2.9945009369 0.5912690077 -1.122369574 0 -2.7713343427 -0.7818354457 -1.2377702492 0 -3.8064193812 1.0563891746 -0.0822408461 0 1.3779588792 -0.1375669547 -0.9840111661 0 -3.3441159184 -1.6812250061 -0.3409710372 0 -4.379989509 0.1753367152 0.8294352753 0 2.9051016639 1.7062141214 1.2697506786 0 1.3997700605 -1.1049207033 0.0325285626 0 2.5076128822 -0.0255701821 -1.8053211656 0 -4.1375497152 -1.1879568567 0.6868174075 0 2.5141112145 -1.9056596852 0.2545454337 0 3.6295614421 -0.8221550077 -1.6072139959 0 3.6213369445 -1.7496687297 -0.5711843591 0 1.6289630944 1.7228785196 2.9421357362 0 2.1436723924 2.7333659512 -1.0428547989 0 0.9489312273 3.7632948854 -0.2531831705 0 -1.8307199253 1.017890491 -2.8910450724 0 -3.1607902489 2.1488995072 -2.6041098327 0 -2.1313283747 -1.1586608767 -2.026512949 0 -3.9899569291 2.119896505 0.0273313895 0 -3.1585045857 -2.7440137612 -0.4327455298 0 -5.0029666199 0.5431147217 1.6352181532 0 3.7197737986 1.5784214957 0.5743294379 0 2.4961800935 0.7012419981 -2.6092520694 0 2.5159891107 -2.6280563382 1.0597430633 0 4.4949975951 -0.7188731058 -2.2494367052 0 1.2589551979 1.5878766933 3.9469306391