Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization imibenconazole_trans CONF66 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-2568463/Gau-4010.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568463/" 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 CONF66 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 1.7284 1.7332 1.7295 1.8174 1.7537 1.3332 1.4412 1.3358 1.2614 1.3894 1.3078 1.3095 1.3477 1.5143 1.0897 1.0897 1.5007 1.0925 1.0889 1.3898 1.3922 1.3878 1.0825 1.3854 1.083 1.3954 1.3942 1.3848 1.0818 1.3866 1.0816 1.0793 1.3863 1.3823 1.0824 1.3839 1.0813 1.3864 1.0812 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 38 100.788 121.8505 110.0454 127.9062 123.4703 102.4843 102.6025 110.5457 107.7304 109.5129 110.5353 110.7866 107.634 112.7187 103.7515 109.728 111.2636 111.6309 107.3426 120.2624 113.359 126.3364 120.3081 121.0947 118.5969 121.1413 119.9478 118.9089 121.071 120.1741 118.7512 122.8594 119.1511 117.8641 119.0698 120.1172 120.8078 119.1554 120.1042 120.7403 109.9191 123.278 126.8015 119.4263 118.9876 121.5862 121.4376 118.7985 119.7632 119.5687 119.4692 120.962 118.9023 120.1749 120.9213 119.2059 119.9015 120.892 119.272 119.7297 120.9981 114.9429 121.7799 123.277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -60.5303 178.9901 64.5479 -17.8635 159.9192 -176.0177 -0.7518 110.268 -10.6043 -127.3945 -64.0929 175.0348 58.2447 0.7425 -179.6657 175.6451 -4.7631 176.1965 -1.2764 76.6968 -107.4633 0.5414 -179.3253 -0.3743 -179.948 -0.1176 179.7469 -54.6883 122.9341 64.5004 -117.8771 -176.2768 1.3457 126.8377 -52.9722 -117.0924 63.0976 2.8024 -177.0075 -179.9022 -0.4242 -0.0876 179.3904 179.4625 0.1727 -0.3507 -179.6404 0.5732 179.7472 -178.9102 0.2639 0.2921 -179.6692 179.5918 -0.3696 -4.077 175.9355 -179.9675 0.045 -176.751 2.9488 -0.7034 178.9964 179.235 -0.6344 0.0668 -179.8026 -179.6609 0.2086 0.3002 -179.8302 -179.4953 0.0732 0.4923 -179.9393 0.8064 -179.4745 -178.8906 0.8286 179.7947 -0.3924 0.2296 -179.9575 179.5677 -0.2443 -0.1486 -179.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2754.8481124351 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= 1.36D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.83D-07 NBFU= 657 Berny optimization. local minimum Step number 149 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00443 0.00485 0.00893 0.01261 0.01610 0.01755 0.01888 0.02057 0.02188 0.02206 0.02240 0.02248 0.02262 0.02272 0.02276 0.02285 0.02288 0.02297 0.02300 0.02314 0.02364 0.02473 0.02637 0.02656 0.02744 0.03749 0.03895 0.04626 0.04978 0.05728 0.06569 0.06847 0.07024 0.08199 0.09754 0.11639 0.12981 0.13731 0.14826 0.15377 0.15754 0.15790 0.16000 0.16014 0.16055 0.16060 0.16194 0.17037 0.17899 0.20037 0.21291 0.22004 0.22411 0.22745 0.22976 0.23056 0.23723 0.24167 0.24512 0.24846 0.25053 0.25337 0.26039 0.26622 0.27114 0.27734 0.28555 0.30050 0.31186 0.32145 0.32709 0.33441 0.34538 0.34837 0.35052 0.35316 0.35553 0.35733 0.35790 0.35821 0.35829 0.35951 0.36185 0.36454 0.37002 0.38633 0.41080 0.42883 0.43251 0.43618 0.44659 0.44892 0.46090 0.46200 0.47595 0.47752 0.48015 0.48180 0.48611 0.49695 0.50831 0.52498 0.53531 0.58760 0.63387 0.68722 0.86816 -7.04390097e-10 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 3.32522 3.34176 3.33373 3.49874 3.35393 2.56847 2.75330 2.54535 2.39810 2.64934 2.49654 2.50238 2.57404 2.88347 2.06056 2.05912 2.84656 2.06487 2.05765 2.64015 2.64445 2.63405 2.04731 2.63003 2.04954 2.64860 2.64878 2.62603 2.04628 2.63061 2.04629 2.03827 2.62875 2.62579 2.04633 2.62606 2.04443 2.62899 2.04580 2.03958 1.76418 2.12320 1.91385 2.24388 2.15211 1.79246 1.79809 1.95029 1.87327 1.90426 1.92365 1.91888 1.89205 1.97262 1.79532 1.89566 1.94943 1.94883 1.89449 2.10052 1.98999 2.19246 2.09842 2.11205 2.07243 2.11332 2.08954 2.08018 2.11253 2.09346 2.07704 2.12882 2.09252 2.05802 2.07306 2.10413 2.10587 2.07368 2.10521 2.10427 1.92036 2.14436 2.21846 2.08359 2.07406 2.12544 2.11704 2.07044 2.09561 2.08164 2.08036 2.12118 2.06840 2.10136 2.11342 2.07734 2.09915 2.10669 2.07617 2.08694 2.12008 1.99998 2.12727 2.15593 -1.04171 3.13662 1.13108 -0.34047 2.78033 -3.08404 -0.00884 1.85731 -0.25355 -2.30026 -1.20429 2.96803 0.92133 0.00940 -3.13122 3.07870 -0.06192 3.02105 -0.09717 1.67757 -1.55976 0.00564 -3.13194 -0.00549 3.13507 -0.00026 3.13725 -1.11675 2.00276 0.96456 -2.19911 3.04926 -0.11441 2.06324 -1.05228 -2.20531 0.96235 -0.08027 3.08740 -3.10883 0.01477 0.00727 3.13087 3.10337 -0.01935 -0.01253 -3.13525 0.00761 3.13205 -3.11609 0.00836 0.00274 -3.13217 3.12563 -0.00928 -0.09848 3.05838 3.13704 0.01072 -3.06180 0.06488 -0.01211 3.11457 3.11931 -0.01786 -0.00512 3.14089 -3.12441 0.01277 0.01051 -3.13550 -3.13030 0.00552 -0.00389 3.13193 0.00672 -3.13822 -3.11976 0.01849 3.14052 -0.00189 0.00474 -3.13767 3.14127 0.00049 0.00304 -3.13774 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 -0.00084 -0.00063 -0.00038 -0.00072 0.00008 0.00017 0.00041 0.00035 0.00010 0.00041 0.00012 0.00032 0.00007 -0.00004 -0.00015 -0.00011 0.00004 0.00005 -0.00005 0.00006 -0.00018 0.00007 -0.00025 0.00003 -0.00006 -0.00002 0.00003 0.00010 0.00012 0.00008 -0.00001 -0.00002 -0.00024 -0.00007 -0.00025 0.00012 0.00029 0.00003 -0.00008 0.00066 0.00005 0.00015 -0.00030 0.00141 -0.00007 0.00010 0.00004 -0.00004 -0.00120 0.00084 -0.00020 0.00056 0.00106 -0.00011 -0.00070 0.00011 -0.00043 0.00007 0.00040 -0.00082 0.00035 -0.00014 0.00030 -0.00013 -0.00001 -0.00009 0.00010 0.00000 0.00015 -0.00015 0.00034 -0.00056 0.00024 0.00035 -0.00024 -0.00011 0.00032 -0.00036 0.00004 -0.00013 0.00054 -0.00041 0.00034 0.00032 -0.00065 0.00010 -0.00045 0.00036 0.00020 0.00032 -0.00052 0.00079 -0.00048 -0.00031 0.00001 -0.00001 -0.00001 0.00022 0.00026 -0.00049 -0.00006 0.00006 -0.00000 -0.00563 -0.00623 -0.00597 0.00331 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-0.00032 0.00008 -0.00015 0.00024 0.00044 -0.00036 -0.00016 -0.00022 0.00020 0.00003 0.00045 0.00023 -0.00084 -0.00006 -0.00114 -0.00047 -0.00046 -0.00023 -0.00023 0.00039 0.00039 0.00020 0.00019 0.00006 -0.00002 -0.00036 -0.00044 -0.00039 -0.00032 0.00069 0.00077 -0.00000 -0.00012 0.00008 -0.00004 0.00037 0.00049 0.00029 0.00041 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 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 0.00000 -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 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00004 -0.00006 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00004 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00010 -0.00009 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00003 -0.00000 -0.00002 0.00005 0.00005 0.00007 0.00007 0.00007 0.00006 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 3.32523 3.34177 3.33374 3.49874 3.35394 2.56847 2.75330 2.54534 2.39810 2.64935 2.49653 2.50237 2.57403 2.88347 2.06055 2.05912 2.84655 2.06487 2.05765 2.64015 2.64445 2.63405 2.04731 2.63003 2.04953 2.64860 2.64879 2.62603 2.04628 2.63061 2.04629 2.03827 2.62875 2.62579 2.04633 2.62606 2.04443 2.62899 2.04580 2.03958 1.76419 2.12320 1.91384 2.24388 2.15210 1.79246 1.79809 1.95027 1.87328 1.90426 1.92365 1.91890 1.89204 1.97260 1.79534 1.89566 1.94943 1.94882 1.89448 2.10052 1.99000 2.19246 2.09841 2.11205 2.07244 2.11332 2.08955 2.08018 2.11253 2.09346 2.07704 2.12883 2.09253 2.05801 2.07306 2.10413 2.10587 2.07368 2.10522 2.10427 1.92036 2.14436 2.21846 2.08358 2.07406 2.12545 2.11704 2.07045 2.09560 2.08163 2.08036 2.12119 2.06839 2.10136 2.11342 2.07734 2.09915 2.10669 2.07617 2.08693 2.12008 1.99998 2.12727 2.15593 -1.04170 3.13663 1.13108 -0.34051 2.78026 -3.08402 -0.00883 1.85733 -0.25353 -2.30023 -1.20426 2.96807 0.92136 0.00940 -3.13122 3.07869 -0.06193 3.02106 -0.09714 1.67747 -1.55985 0.00563 -3.13194 -0.00550 3.13506 -0.00025 3.13725 -1.11675 2.00274 0.96456 -2.19914 3.04926 -0.11443 2.06330 -1.05223 -2.20524 0.96242 -0.08020 3.08746 -3.10884 0.01475 0.00727 3.13087 3.10338 -0.01933 -0.01253 -3.13524 0.00761 3.13205 -3.11608 0.00836 0.00274 -3.13217 3.12562 -0.00928 -0.09848 3.05838 3.13702 0.01070 -3.06181 0.06488 -0.01211 3.11459 3.11932 -0.01786 -0.00511 3.14090 -3.12441 0.01276 0.01050 -3.13551 -3.13028 0.00553 -0.00388 3.13194 0.00673 -3.13822 -3.11976 0.01849 3.14051 -0.00189 0.00473 -3.13767 3.14126 0.00048 0.00304 -3.13775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000490 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.282352e-10 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 1.7596 1.7684 1.7641 1.8515 1.7748 1.3592 1.457 1.3469 1.269 1.402 1.3211 1.3242 1.3621 1.5259 1.0904 1.0896 1.5063 1.0927 1.0889 1.3971 1.3994 1.3939 1.0834 1.3918 1.0846 1.4016 1.4017 1.3896 1.0828 1.3921 1.0828 1.0786 1.3911 1.3895 1.0829 1.3897 1.0819 1.3912 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0803 121.6503 109.6552 128.5649 123.3067 102.7002 103.0229 111.7432 107.3303 109.1063 110.2172 109.944 108.4063 113.0227 102.8644 108.6135 111.6939 111.6597 108.546 120.3512 114.0182 125.6187 120.2304 121.0115 118.7417 121.0845 119.7221 119.1855 121.039 119.9465 119.0058 121.9727 119.8928 117.9159 118.7777 120.5576 120.6573 118.8133 120.6199 120.5658 110.0287 122.8626 127.1086 119.3808 118.835 121.7786 121.2972 118.6277 120.0695 119.2689 119.1959 121.5347 118.5106 120.3988 121.0898 119.0227 120.2726 120.7045 118.9555 119.5728 121.4716 114.5902 121.8838 123.5256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -59.6858 179.7152 64.8062 -19.5073 159.301 -176.7024 -0.5065 106.4162 -14.5274 -131.7949 -69.0005 170.0559 52.7883 0.5387 -179.4055 176.3966 -3.5476 173.0933 -5.5677 96.1177 -89.3679 0.3234 -179.447 -0.3147 179.6265 -0.0151 179.7511 -63.9851 114.7498 55.2652 -125.9999 174.7098 -6.5552 118.2151 -60.2911 -126.3552 55.1387 -4.5989 176.895 -178.123 0.8461 0.4168 179.3859 177.8098 -1.1088 -0.7182 -179.6368 0.4359 179.4535 -178.5386 0.479 0.157 -179.4603 179.0856 -0.5317 -5.6426 175.2322 179.7392 0.614 -175.4284 3.7174 -0.694 178.4518 178.7231 -1.0235 -0.2935 179.9599 -179.0152 0.7315 0.6023 -179.6509 -179.353 0.3165 -0.2231 179.4463 0.3848 -179.8069 -178.7488 1.0595 179.9384 -0.108 0.2714 -179.7751 179.9814 0.0282 0.174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508295281 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 9.061319 0.000000 5.370406 8.506370 0.000000 4.661004 6.918087 8.430876 0.000000 4.899355 6.927812 7.507447 3.045501 0.000000 3.018962 6.258039 5.902846 2.626043 3.464706 0.000000 5.766397 7.856060 8.742747 3.468999 1.333241 4.579972 0.000000 6.971438 6.250869 8.688243 4.379943 2.165913 5.069909 2.239090 0.000000 3.463838 7.314384 6.665351 2.733931 1.441234 2.479501 2.425420 3.565956 0.000000 5.405742 6.013351 8.589071 1.817387 4.442422 2.849913 5.060226 5.384209 4.128058 0.000000 3.324341 6.640238 6.725243 1.753671 2.429448 1.261402 3.401195 4.205741 1.514317 2.751609 0.000000 5.980993 4.512684 8.175719 2.767994 4.478227 3.027011 5.278885 4.974023 4.407944 1.500734 3.156640 0.000000 6.077558 3.986758 7.533967 3.885237 5.353426 3.202341 6.338265 5.889137 5.100865 2.507785 3.808535 1.389828 0.000000 6.836598 3.985576 8.732048 3.218733 4.214155 3.875654 4.870804 4.100268 4.592173 2.519585 3.697446 1.392155 2.392057 0.000000 2.702658 6.411379 4.515589 3.951915 3.973145 1.389431 5.219206 5.544998 2.925701 4.175288 2.335556 4.082343 3.907529 4.825141 0.000000 6.992506 2.700104 7.494212 5.016372 5.919010 4.143671 6.956390 6.074045 5.852942 3.791417 4.766261 2.419199 1.387788 2.774087 4.525471 0.000000 7.659336 2.700289 8.699563 4.510464 4.895098 4.680869 5.632243 4.337242 5.403216 3.796888 4.669931 2.418289 2.772596 1.385376 5.336521 2.411672 0.000000 5.771340 5.877449 7.487886 3.681323 1.335791 3.862252 2.186949 1.309546 2.495405 4.665203 3.101365 4.267533 5.043509 3.692795 4.244142 5.314227 4.033916 0.000000 1.728354 7.735011 3.977134 4.804485 4.651279 2.445769 5.796795 6.448380 3.387780 5.249220 3.160998 5.381722 5.215101 6.163658 1.395448 5.864552 6.721015 5.153506 0.000000 3.985548 5.451641 3.981613 4.820110 4.505856 2.400354 5.831123 5.622624 3.807467 4.759442 3.316612 4.212268 3.732899 4.780054 1.394239 3.912575 4.921641 4.362050 2.389523 0.000000 7.717798 1.733237 8.094462 5.256156 5.701821 4.781461 6.630667 5.367587 5.971822 4.280169 5.119683 2.779476 2.389791 2.390350 5.191843 1.384790 1.386634 4.849165 6.574672 4.511720 0.000000 2.689089 8.200249 2.691952 6.148500 5.640646 3.711381 6.814121 7.286310 4.492824 6.523196 4.460363 6.488323 6.137310 7.211806 2.428060 6.565519 7.579543 5.999658 1.386266 2.773663 7.269880 0.000000 4.496309 6.068498 2.700191 6.154571 5.508187 3.676510 6.831630 6.547235 4.809383 6.129290 4.565524 5.544375 4.927380 6.054983 2.421826 4.883122 6.020156 5.316201 2.767998 1.382344 5.453245 2.411069 0.000000 3.972937 7.452979 1.729453 6.709600 5.999831 4.173664 7.264358 7.315702 5.086362 6.882813 5.017653 6.542045 6.003535 7.150652 2.786138 6.137176 7.264154 6.055154 2.385636 2.388118 6.775995 1.383876 1.386361 0.000000 6.896691 7.448796 9.325969 4.204709 2.059574 5.355642 1.307842 1.347744 3.449049 5.545751 4.269626 5.491503 6.568119 4.758913 5.967258 6.982055 5.292737 2.074004 6.706580 6.329273 6.403373 7.648739 7.304604 7.903984 0.000000 3.367261 8.362795 7.255599 2.989416 2.054562 3.167684 2.486543 4.194563 1.089719 4.606726 2.153685 5.164484 5.938307 5.406059 3.656552 6.807363 6.336500 3.330997 3.802137 4.714872 6.969428 4.918525 5.650142 5.725972 3.732137 0.000000 3.151751 7.373643 5.696620 3.693803 2.076953 2.648557 3.169260 3.989156 1.089691 4.869054 2.156806 4.967307 5.416085 5.186527 2.529573 6.019304 5.802971 2.814530 2.769098 3.294843 6.182600 3.655606 4.060113 4.201735 4.069334 1.759079 0.000000 6.314063 6.497475 9.679873 2.332453 5.112442 3.916971 5.506583 5.856040 4.947693 1.092480 3.678968 2.152879 3.215608 2.863979 5.259860 4.421305 4.169997 5.336979 6.295984 5.841399 4.790875 7.590415 7.211479 7.974184 5.905767 5.308235 5.788888 0.000000 4.966925 6.489148 8.273456 2.413430 5.067137 2.714080 5.778198 6.255389 4.459930 1.088912 2.969298 2.154697 2.610821 3.424345 3.958801 3.996902 4.572095 5.397419 4.892882 4.647578 4.785417 6.150227 5.954211 6.589231 6.405404 4.868853 5.078505 1.757398 0.000000 5.707062 4.833039 7.301694 4.156197 5.886129 3.138601 6.903358 6.710489 5.378238 2.711288 3.977636 2.146084 1.082538 3.377743 3.769552 2.133156 3.855029 5.757670 4.925355 3.739595 3.366490 5.828766 4.860765 5.789119 7.295717 6.125261 5.634534 3.443962 2.355024 0.000000 7.083791 4.829948 9.394453 2.971605 3.896203 4.291615 4.273281 3.616219 4.488830 2.733930 3.790630 2.150994 3.379337 1.083043 5.347439 3.857033 2.129712 3.473384 6.605557 5.475040 3.366544 7.727121 6.770037 7.783023 4.072581 5.173845 5.238874 2.836555 3.788662 4.281713 0.000000 7.335169 2.853376 7.239677 5.921514 6.774708 4.703475 7.882655 6.991385 6.595520 4.652596 5.510049 3.396482 2.145446 3.855888 4.847030 1.081820 3.394286 6.170769 6.088978 4.060461 2.150001 6.611492 4.791533 6.041932 7.941745 7.557177 6.631250 5.302969 4.665139 2.453964 4.938837 0.000000 8.441524 2.851658 9.339245 5.149475 5.123293 5.531390 5.703702 4.092398 5.878044 4.661540 5.365219 3.395930 3.854212 2.142980 6.146074 3.393370 1.081627 4.102177 7.504543 5.691392 2.150798 8.324992 6.713406 7.965208 5.120991 6.794403 6.283972 4.927496 5.526684 4.936642 2.448890 4.290780 0.000000 5.670418 5.065190 6.726991 4.006667 2.128689 3.561749 3.214214 2.138484 2.824487 4.644044 3.151096 3.982116 4.488114 3.488127 3.724159 4.573817 3.579208 1.079285 4.752262 3.546779 4.139212 5.475205 4.446384 5.329468 3.132612 3.835649 2.861359 5.436328 5.280905 5.207394 3.587722 5.336501 3.753862 0.000000 4.839566 4.388259 4.837229 4.660708 4.480475 2.606564 5.782666 5.247554 4.063216 4.360717 3.422833 3.518621 2.964955 3.955615 2.137637 2.930735 3.930107 4.084168 3.369797 1.082405 3.440859 3.855978 2.137290 3.370591 6.096981 5.069575 3.757295 5.392042 4.401104 3.205209 4.750868 3.157988 4.712180 3.170202 0.000000 2.826884 9.276407 2.845091 6.898885 6.359509 4.586371 7.443459 8.099994 5.151531 7.377121 5.243248 7.464701 7.145504 8.216563 3.404159 7.622218 8.634333 6.838170 2.144235 3.854923 8.347404 1.081275 3.393864 2.149907 8.356223 5.392755 4.299803 8.418617 6.947037 6.775250 8.684723 7.647812 9.372750 6.396887 4.937222 0.000000 5.577486 5.649650 2.857369 6.909698 6.150881 4.536904 7.473536 6.887290 5.638614 6.750096 5.403058 5.959571 5.218808 6.341148 3.396771 4.880574 6.067835 5.745697 3.849169 2.137751 5.343062 3.393208 1.081193 2.151775 7.790564 6.546793 4.904596 7.804165 6.636834 5.243067 7.123710 4.642353 6.687890 4.771389 2.458692 4.291466 0.000000 7.842181 8.179206 10.364643 4.968301 3.099444 6.372924 2.088144 2.139090 4.436428 6.312043 5.247490 6.309218 7.455720 5.481710 7.032100 7.858779 5.994873 3.115165 7.746306 7.404991 7.193116 8.692997 8.374957 8.966182 1.078788 4.571296 5.081732 6.529220 7.218877 8.213446 4.667715 8.847340 5.690280 4.144808 7.146756 9.369030 8.840068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1811922 0.1284049 0.0983119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.988637 0.000000 5.430415 8.279606 0.000000 4.891447 6.959429 8.506438 0.000000 5.385764 6.798399 7.342737 3.210613 0.000000 3.029766 6.277346 5.955931 2.652651 3.454100 0.000000 6.409250 7.598824 8.649280 3.575424 1.359175 4.579974 0.000000 7.370332 6.025618 8.221465 4.706361 2.188495 5.078327 2.257958 0.000000 3.976947 7.300873 6.715244 2.771793 1.456986 2.488795 2.459354 3.607221 0.000000 5.424565 6.058025 8.655489 1.851451 4.569928 2.903926 5.118010 5.657892 4.189692 0.000000 3.593083 6.644708 6.785973 1.774822 2.469456 1.269020 3.428847 4.301536 1.525867 2.800162 0.000000 5.979024 4.552532 8.190928 2.806841 4.545071 3.084841 5.243515 5.149926 4.464867 1.506332 3.202456 0.000000 5.809867 4.024641 7.382901 3.861736 5.243948 3.119119 6.171951 5.837627 5.016533 2.517952 3.727177 1.397105 0.000000 7.033335 4.024015 8.823737 3.320709 4.407105 4.025330 4.895428 4.429720 4.770667 2.529695 3.844584 1.399381 2.406328 0.000000 2.735081 6.349332 4.556794 3.987459 3.871108 1.401971 5.165199 5.364679 2.930664 4.225389 2.351562 4.112575 3.775765 4.948156 0.000000 6.722768 2.731511 7.254161 4.999810 5.751790 4.065424 6.718689 5.904004 5.754500 3.806708 4.685136 2.430162 1.393879 2.789886 4.367630 0.000000 7.808561 2.732512 8.723550 4.587024 4.987229 4.797247 5.551872 4.496797 5.533493 3.812530 4.774609 2.429747 2.789040 1.391750 5.416626 2.427430 0.000000 6.096742 5.789391 7.070031 3.993549 1.346943 3.868479 2.212054 1.324200 2.526635 4.941933 3.199802 4.488727 5.022773 4.105356 4.055899 5.203603 4.309710 0.000000 1.759632 7.616727 4.013160 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3.411515 2.156427 3.872718 4.598656 1.082845 3.407924 5.932362 5.683442 3.926764 2.153647 6.158792 4.566504 5.657297 7.621062 7.402860 6.491888 5.391273 4.688746 2.472754 4.957202 0.000000 8.702180 2.871196 9.413434 5.257039 5.295778 5.688815 5.674797 4.362003 6.077081 4.683268 5.518430 3.412021 3.871878 2.155164 6.274761 3.406924 1.082848 4.491400 7.675904 5.721238 2.154876 8.470235 6.726909 8.036740 5.124546 6.899787 6.615436 4.910142 5.548498 4.955147 2.469265 4.300017 0.000000 5.822571 5.149588 6.178120 4.351431 2.134086 3.579900 3.238456 2.154147 2.850762 4.996739 3.271958 4.339111 4.572365 4.093687 3.484201 4.582184 4.093763 1.078605 4.617499 2.929964 4.330089 5.194562 3.751690 4.812621 3.160878 3.849571 2.834239 5.839660 5.538283 5.156577 4.385171 5.175777 4.395729 0.000000 4.877357 4.374287 4.880287 4.536484 3.851912 2.633500 5.137905 4.432296 3.700186 4.438202 3.241424 3.602259 3.103178 3.976603 2.142835 3.028959 3.920893 3.314026 3.380833 1.082873 3.452671 3.873698 2.147363 3.381455 5.344466 4.770331 3.470833 5.460517 4.591173 3.389682 4.748730 3.280543 4.666013 2.392952 0.000000 2.852786 9.081506 2.869533 7.047522 6.547892 4.600140 7.775610 8.103965 5.445222 7.399493 5.396717 7.439741 6.868799 8.349186 3.417342 7.289930 8.705482 6.807137 2.151414 3.872847 8.198078 1.081867 3.408581 2.157369 8.563303 5.890823 4.562219 8.446698 6.908297 6.330675 8.962554 7.132279 9.541843 6.187467 4.955548 0.000000 5.622328 5.487105 2.878606 6.855541 5.620076 4.573647 6.935767 6.019138 5.403250 6.818972 5.315609 5.999635 5.223728 6.363859 3.412030 4.811681 6.035479 4.976278 3.862771 2.149273 5.255828 3.406439 1.082589 2.155341 7.068088 6.399791 4.719715 7.869536 6.792061 5.268603 7.166722 4.534852 6.642119 3.930711 2.477892 4.303450 0.000000 8.459414 7.784016 10.090705 5.169532 3.134372 6.376349 2.101551 2.155045 4.483222 6.436975 5.304200 6.294302 7.292182 5.496862 6.926625 7.577734 5.848086 3.144513 7.925586 6.903265 6.904571 8.773593 7.848658 8.721177 1.079301 4.610187 5.137046 6.696924 7.342163 8.040828 4.872725 8.492583 5.571015 4.174137 6.374660 9.616048 8.083567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1788039 0.1255277 0.1020556 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= 671 670 671 671 671 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 2695.3034165725 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 -0.0476104629 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 2742.6799547767 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 -0.0509721141 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 2719.7368851185 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 -0.0492560024 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 2723.5758788921 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 -0.0497889337 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 2716.8156599551 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 -0.0491179026 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 2721.5549646933 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 -0.0493824644 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 2725.5776205227 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 -0.0496100702 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 2727.2525800392 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 -0.0496874059 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 2829.0991718098 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 -0.0582141795 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 2741.5310039936 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 -0.0514053223 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.0247046545 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 -0.0507757629 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 2727.5642951497 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 -0.0502964738 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 2731.5061692277 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 -0.0506502476 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 2727.0022410805 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 -0.0501151856 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 2731.2568380337 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 -0.0506492111 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 2726.3848817258 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 -0.0500428704 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 2731.8748322553 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 -0.0506533279 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 2725.6377987814 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 -0.0499521661 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 2732.3477193672 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 -0.0506664994 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 2724.8962152011 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 -0.0498719834 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.0664724953 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 -0.0506968741 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 2724.0498389949 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 -0.0497839571 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.5578561480 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 -0.0507100438 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 2723.0397276333 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 -0.0496847611 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.8353093354 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 -0.0507057099 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 2722.0421782879 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 -0.0495876298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.7944200418 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 -0.0506788821 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 2721.3685077813 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 -0.0495182222 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.3875316764 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 -0.0506277331 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 2721.0878320512 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 -0.0494821087 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 2732.6881016705 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 -0.0505572451 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 2721.0923571747 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 -0.0494701324 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 2731.8273936601 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 -0.0504765412 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 2721.2098692190 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 -0.0494681147 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 2730.9390204007 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 -0.0503950551 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 2721.3045939267 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 -0.0494648056 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 2730.1579162657 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 -0.0503229785 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 2721.2982652742 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 -0.0494539360 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5909649392 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 -0.0502685366 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 2721.2068886488 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 -0.0494370895 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.2212912603 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 -0.0502303264 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 2721.0793481402 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 -0.0494182906 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 2728.9698861426 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 -0.0502020929 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 2720.9443583101 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 -0.0493997684 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 2728.7824205522 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 -0.0501795100 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 2720.8226761725 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 -0.0493830535 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 2728.6231298596 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 -0.0501596821 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 2720.7239219951 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 -0.0493687557 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 2728.4740988123 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 -0.0501411318 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 2720.6507966979 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 -0.0493569636 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 2728.3284837140 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 -0.0501232267 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 2720.6035556837 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 -0.0493475859 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 2728.1833064755 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 -0.0501056645 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 2720.5806235752 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 -0.0493404124 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 2728.0394256410 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 -0.0500884413 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 2720.5786951731 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 -0.0493351141 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 2727.9001298646 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 -0.0500717659 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 2720.5956693391 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 -0.0493314777 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 2727.7672440496 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 -0.0500557416 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 2720.6301417541 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 -0.0493293550 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 2727.6413337869 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 -0.0500403907 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 2720.6807141984 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 -0.0493286106 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 2727.5232670505 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 -0.0500257583 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 2720.7456917973 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 -0.0493290898 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 2727.4140812013 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 -0.0500119009 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 2720.8227039511 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 -0.0493305848 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 2727.3154840759 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 -0.0499989390 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 2720.9095472954 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 -0.0493329074 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 2727.2288434151 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 -0.0499869666 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 2721.0044384272 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 -0.0493359040 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 2727.1547923389 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 -0.0499760221 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 2721.1059172160 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 -0.0493394490 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 2727.0933516349 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 -0.0499660982 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 2721.2127611856 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 -0.0493434353 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 2727.0440881912 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 -0.0499571474 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 2721.3240833695 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 -0.0493477806 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 2727.0064220094 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 -0.0499491088 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 2721.4393207351 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 -0.0493524282 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 2726.9793994562 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 -0.0499418971 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 2721.5580607037 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 -0.0493573366 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 2726.9618190393 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 -0.0499354074 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 2721.6799772283 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 -0.0493624723 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 2726.9524231109 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 -0.0499295334 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 2721.8049229404 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 -0.0493678177 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 2726.9498082197 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 -0.0499241582 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 2721.9330321803 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 -0.0493733796 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 2726.9523931973 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 -0.0499191536 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 2722.0644696754 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 -0.0493791687 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 2726.9585175713 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 -0.0499143887 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 2722.1992242883 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 -0.0493851834 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 2726.9666364607 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 -0.0499097418 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 2722.3372153321 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 -0.0493914169 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 2726.9752021417 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 -0.0499050938 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 2722.4781928296 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 -0.0493978505 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 2726.9827023283 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 -0.0499003294 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 2722.6217857414 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 -0.0494044571 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 2726.9878872629 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 -0.0498953565 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 2722.7662396884 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 -0.0494111019 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 2726.9912809051 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 -0.0498902222 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 2722.9095720073 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 -0.0494176326 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 2727.2364618734 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 -0.0496862681 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 2696.9639569655 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 -0.0470072189 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.4081060779 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 -0.0496976670 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 2727.7113366908 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 -0.0496680172 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 2730.3020741153 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 -0.0498281041 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.2866440921 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 -0.0501264526 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 2718.5362457532 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 -0.0485527680 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 2743.7941547734 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 -0.0507290125 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 2732.5439688343 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 -0.0499694255 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 2748.8627828334 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 -0.0509109955 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 2730.4550652532 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 -0.0496911847 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 2731.7633780992 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 -0.0498693898 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.7961051065 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 -0.0502290708 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 2732.8644310199 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 -0.0499644076 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 2732.2687939978 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 -0.0499127050 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 2738.5032404049 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 -0.0498697723 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 2744.1539510107 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 -0.0508668602 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.9729913602 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 -0.0500464017 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 2726.2431677248 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 -0.0494163445 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.6305940395 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 -0.0497787137 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 2731.7060708284 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 -0.0498077427 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 2746.8458638367 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 -0.0501974362 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 2741.8367621183 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 -0.0503471920 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2733.2264020411 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 -0.0498906350 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.3133689905 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 -0.0501310355 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.1986138263 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 -0.0500584853 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 2734.0301139054 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 -0.0499341969 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 2734.5013074351 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 -0.0499302798 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.7555950976 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 -0.0500373937 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 2734.4018784250 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 -0.0499582313 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.4364063614 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 -0.0500169544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.4701956940 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 -0.0500218679 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 2734.4649804580 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 -0.0499616048 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 2734.4129640096 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 -0.0499588213 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.5045490169 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 -0.0500238564 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.5678721445 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 -0.0500252412 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 2734.5375362158 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 -0.0499659913 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.5916660985 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 -0.0500282145 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 2734.5441061204 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 -0.0499665574 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.5872036737 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 -0.0500264800 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 2734.5312932067 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 -0.0499657539 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 2734.5356289100 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 -0.0499659187 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 2734.5367512000 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 -0.0499659614 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 2734.5359751183 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 -0.0499659319 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.0100529225 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 -0.0500445341 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.6028436348 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 -0.0500281173 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 2734.5493392854 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 -0.0499666794 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.6025107961 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 -0.0500273555 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= 1.15D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.72D-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= 677 676 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20714715853 -2653.41187646690 -0.204729308375 -2653.73323943977 -0.321362972873 -2653.77368293434 -0.040443494572 -2653.80091027913 -0.027227344786 -2653.80147116876 -0.000560889628 -2653.80158186939 -0.000110700631 -2653.80159071080 -0.000008841410 -2653.80159131260 -0.000000601801 -2653.80159148027 -0.000000167671 -2653.80159148891 -0.000000008635 -2653.80159149085 -0.000000001941 -2653.80159149050 0.000000000351 -2653.80159149080 -0.000000000306 -2653.80159149072 0.000000000082 -2653.80159149 15 2.647013275471e+03 -1.177016142747e+04 3.714557551661e+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. 3.35975993e-01 5.15158147e-02 -1.07733137e+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 0.003982933 0.007313780 0.012719163 -0.001982438 -0.007296734 -0.013230140 0.007930032 -0.013043632 -0.002437150 0.000558223 0.012158442 0.004530547 0.001944163 -0.011028238 0.004084959 -0.007013756 -0.004610933 0.001762443 0.006834992 0.013465358 0.011518223 -0.003442206 0.003332282 -0.014835696 0.005352746 -0.004419128 0.005212010 -0.007035919 -0.001376514 0.003282097 0.003447512 0.003633908 0.001368683 -0.001943487 0.000684295 0.001531191 -0.001220503 -0.003041431 0.003542980 0.000655170 0.004687271 -0.000995346 0.000842146 -0.001075438 -0.002024813 -0.001387479 -0.004720202 0.001456226 0.000531931 0.003639650 -0.003794626 -0.003443252 -0.016831807 -0.003701517 -0.000809542 -0.004616015 -0.004339763 -0.004064189 -0.000529471 -0.004396718 0.001257859 0.003460535 0.006620789 0.003680486 -0.001375812 0.003210505 -0.001953284 -0.001488965 -0.004348421 -0.003904993 0.006356552 0.001455358 0.000987661 0.016781998 -0.008090002 -0.000093438 0.000726386 0.000637604 -0.000743527 -0.000892060 -0.000447925 -0.000138457 0.001217478 -0.000357601 0.000751457 -0.000745106 0.000057444 0.000273067 -0.000207560 0.001145390 0.000183606 0.000733756 0.000170242 -0.000201771 -0.000925516 -0.000657675 0.000022485 0.000024811 -0.001250126 -0.000231904 -0.000121316 0.001106634 -0.000426570 0.000836677 -0.000122631 0.000419468 -0.000227857 0.000407751 0.000294423 -0.001148775 -0.000708640 0.000086354 0.000669331 -0.000081448 0.016831807 0.005029014 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80582208059 -2653.80682141800 -0.000999337416 -2653.80682410329 -0.000002685289 -2653.80683153274 -0.000007429446 -2653.80683200804 -0.000000475298 -2653.80683214205 -0.000000134014 -2653.80683215726 -0.000000015210 -2653.80683215788 -0.000000000618 -2653.80683215817 -0.000000000286 -2653.80683215785 0.000000000311 -2653.80683215801 -0.000000000157 -2653.80683215821 -0.000000000200 -2653.80683216 12 2.646220790640e+03 -1.173096892218e+04 3.695396752750e+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) PT1021411.200S Mon Jul 26 16:04:36 2021 2.15076664e-01 -3.67690306e-01 -1.05480854e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8068322 3.559E-9 5.817E-6 6.2546927,-0.9311676,-5.3235251,-3.7191532,-3.1734051,2.085735 C01 [X(C17H13Cl3N4S1)] -0.4462072 -0.0038043 1.0464033 0.000002054 -0.000011879 -0.000002505 -0.000005512 0.000013368 -0.000003304 -0.000006331 -0.000006657 -0.000017302 0.000001436 -0.000003043 0.000007067 0.000001208 -0.000003405 0.000003179 -0.000001102 -0.000006044 -0.000001011 0.000005303 -0.000002203 0.000004230 0.000003099 0.000006094 0.000008486 0.000004422 -0.000005698 0.000001271 0.000002762 0.000000863 0.000006698 0.000005891 -0.000001083 0.000001778 0.000002119 0.000003058 0.000004053 -0.000001428 0.000003798 0.000002243 0.000001209 0.000006882 0.000007518 -0.000000800 -0.000002482 -0.000000647 -0.000002957 0.000005175 -0.000002349 -0.000000961 0.000009218 0.000002223 0.000001103 0.000003444 0.000003064 -0.000000849 -0.000009961 -0.000011493 -0.000002921 -0.000002773 -0.000006027 -0.000001600 0.000012375 0.000004500 -0.000000003 -0.000012107 -0.000008792 -0.000003675 -0.000002101 -0.000010962 -0.000006326 -0.000002071 -0.000010616 0.000001228 0.000000759 0.000009457 0.000003289 -0.000007903 0.000004282 0.000001884 -0.000005960 -0.000000491 0.000003531 -0.000001242 0.000008652 0.000003335 -0.000003296 0.000003487 -0.000000507 0.000000881 -0.000001439 0.000003248 0.000005619 0.000009155 -0.000004013 0.000007211 -0.000004201 -0.000000511 0.000011994 0.000006041 -0.000001116 0.000003780 -0.000000091 -0.000002425 0.000001553 -0.000004338 -0.000002920 -0.000011495 -0.000012299 -0.000005609 0.000001428 -0.000010270 0.000004443 0.000003903 0.000010757 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-CIBELES06 PAULAPLA Optimization imibenconazole_trans CONF66 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 CONF66 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/CONF66/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 1.7596 1.7684 1.7641 1.8515 1.7748 1.3592 1.457 1.3469 1.269 1.402 1.3211 1.3242 1.3621 1.5259 1.0904 1.0896 1.5063 1.0927 1.0889 1.3971 1.3994 1.3939 1.0834 1.3918 1.0846 1.4016 1.4017 1.3896 1.0828 1.3921 1.0828 1.0786 1.3911 1.3895 1.0829 1.3897 1.0819 1.3912 1.0826 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0803 121.6503 109.6552 128.5649 123.3067 102.7002 103.0229 111.7432 107.3303 109.1063 110.2172 109.944 108.4063 113.0227 102.8644 108.6135 111.6939 111.6597 108.546 120.3512 114.0182 125.6187 120.2304 121.0115 118.7417 121.0845 119.7221 119.1855 121.039 119.9465 119.0058 121.9727 119.8928 117.9159 118.7777 120.5576 120.6573 118.8133 120.6199 120.5658 110.0287 122.8626 127.1086 119.3808 118.835 121.7786 121.2972 118.6277 120.0695 119.2689 119.1959 121.5347 118.5106 120.3988 121.0898 119.0227 120.2726 120.7045 118.9555 119.5728 121.4716 114.5902 121.8838 123.5256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -59.6858 179.7152 64.8062 -19.5073 159.301 -176.7024 -0.5065 106.4162 -14.5274 -131.7949 -69.0005 170.0559 52.7883 0.5387 -179.4055 176.3966 -3.5476 173.0933 -5.5677 96.1177 -89.3679 0.3234 -179.447 -0.3147 179.6265 -0.0151 179.7511 -63.9851 114.7498 55.2652 -125.9999 174.7098 -6.5552 118.2151 -60.2911 -126.3552 55.1387 -4.5989 176.895 -178.123 0.8461 0.4168 179.3859 177.8098 -1.1088 -0.7182 -179.6368 0.4359 179.4535 -178.5386 0.479 0.157 -179.4603 179.0856 -0.5317 -5.6426 175.2322 179.7392 0.614 -175.4284 3.7174 -0.694 178.4518 178.7231 -1.0235 -0.2935 179.9599 -179.0152 0.7315 0.6023 -179.6509 -179.353 0.3165 -0.2231 179.4463 0.3848 -179.8069 -178.7488 1.0595 179.9384 -0.108 0.2714 -179.7751 179.9814 0.0282 0.174 -179.7793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00253 0.00359 0.00499 0.00756 0.00944 0.01379 0.01606 0.01654 0.01713 0.01734 0.01741 0.01879 0.02060 0.02218 0.02242 0.02390 0.02449 0.02514 0.02564 0.02576 0.02709 0.02850 0.02892 0.02910 0.02913 0.03193 0.03700 0.03971 0.04982 0.05082 0.05786 0.06610 0.06979 0.07315 0.07624 0.08884 0.09141 0.11009 0.11289 0.11361 0.11558 0.11770 0.11797 0.11870 0.12294 0.12573 0.12694 0.13743 0.14737 0.15162 0.15410 0.15626 0.16533 0.17434 0.18083 0.18420 0.18967 0.19162 0.19351 0.19626 0.19940 0.20871 0.21310 0.22111 0.22940 0.23253 0.24934 0.24978 0.25242 0.25425 0.25548 0.28893 0.29392 0.31500 0.31803 0.32282 0.33692 0.34117 0.34673 0.34972 0.35486 0.35647 0.35925 0.36006 0.36079 0.36145 0.36162 0.36393 0.36935 0.37274 0.37810 0.40069 0.41107 0.41724 0.42106 0.42947 0.44462 0.46202 0.46254 0.46396 0.46698 0.47507 0.49933 0.50442 0.50626 0.55413 0.57257 0.77119 Angle between quadratic step and forces= 71.47 degrees. 1 2 0.00014968 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.32522 3.34176 3.33373 3.49874 3.35393 2.56847 2.75330 2.54535 2.39810 2.64934 2.49654 2.50238 2.57404 2.88347 2.06056 2.05912 2.84656 2.06487 2.05765 2.64015 2.64445 2.63405 2.04731 2.63003 2.04954 2.64860 2.64878 2.62603 2.04628 2.63061 2.04629 2.03827 2.62875 2.62579 2.04633 2.62606 2.04443 2.62899 2.04580 2.03958 1.76418 2.12320 1.91385 2.24388 2.15211 1.79246 1.79809 1.95029 1.87327 1.90426 1.92365 1.91888 1.89205 1.97262 1.79532 1.89566 1.94943 1.94883 1.89449 2.10052 1.98999 2.19246 2.09842 2.11205 2.07243 2.11332 2.08954 2.08018 2.11253 2.09346 2.07704 2.12882 2.09252 2.05802 2.07306 2.10413 2.10587 2.07368 2.10521 2.10427 1.92036 2.14436 2.21846 2.08359 2.07406 2.12544 2.11704 2.07044 2.09561 2.08164 2.08036 2.12118 2.06840 2.10136 2.11342 2.07734 2.09915 2.10669 2.07617 2.08694 2.12008 1.99998 2.12727 2.15593 -1.04171 3.13662 1.13108 -0.34047 2.78033 -3.08404 -0.00884 1.85731 -0.25355 -2.30026 -1.20429 2.96803 0.92133 0.00940 -3.13122 3.07870 -0.06192 3.02105 -0.09717 1.67757 -1.55976 0.00564 -3.13194 -0.00549 3.13507 -0.00026 3.13725 -1.11675 2.00276 0.96456 -2.19911 3.04926 -0.11441 2.06324 -1.05228 -2.20531 0.96235 -0.08027 3.08740 -3.10883 0.01477 0.00727 3.13087 3.10337 -0.01935 -0.01253 -3.13525 0.00761 3.13205 -3.11609 0.00836 0.00274 -3.13217 3.12563 -0.00928 -0.09848 3.05838 3.13704 0.01072 -3.06180 0.06488 -0.01211 3.11457 3.11931 -0.01786 -0.00512 3.14089 -3.12441 0.01277 0.01051 -3.13550 -3.13030 0.00552 -0.00389 3.13193 0.00672 -3.13822 -3.11976 0.01849 3.14052 -0.00189 0.00474 -3.13767 3.14127 0.00049 0.00304 -3.13774 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 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 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00006 -0.00008 0.00001 0.00001 0.00004 0.00006 0.00005 0.00004 0.00005 0.00005 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00006 -0.00012 -0.00012 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00003 -0.00005 -0.00004 -0.00006 -0.00004 -0.00006 0.00007 0.00007 0.00009 0.00009 0.00008 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 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 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00006 -0.00008 0.00001 0.00001 0.00004 0.00006 0.00005 0.00004 0.00005 0.00005 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00006 -0.00012 -0.00012 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00003 -0.00005 -0.00004 -0.00006 -0.00004 -0.00006 0.00007 0.00007 0.00009 0.00009 0.00008 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.32524 3.34177 3.33374 3.49873 3.35395 2.56847 2.75330 2.54535 2.39810 2.64935 2.49653 2.50237 2.57404 2.88347 2.06056 2.05912 2.84656 2.06487 2.05765 2.64014 2.64445 2.63405 2.04731 2.63003 2.04953 2.64860 2.64879 2.62603 2.04628 2.63061 2.04629 2.03827 2.62875 2.62579 2.04633 2.62606 2.04443 2.62899 2.04580 2.03958 1.76418 2.12319 1.91384 2.24389 2.15210 1.79246 1.79809 1.95027 1.87327 1.90427 1.92365 1.91890 1.89205 1.97261 1.79534 1.89567 1.94943 1.94882 1.89449 2.10052 1.99000 2.19246 2.09841 2.11205 2.07244 2.11332 2.08955 2.08018 2.11253 2.09346 2.07704 2.12884 2.09252 2.05801 2.07306 2.10413 2.10587 2.07368 2.10522 2.10427 1.92036 2.14436 2.21846 2.08358 2.07405 2.12545 2.11704 2.07045 2.09561 2.08163 2.08036 2.12119 2.06839 2.10136 2.11342 2.07734 2.09916 2.10669 2.07617 2.08693 2.12009 1.99998 2.12727 2.15593 -1.04170 3.13663 1.13108 -0.34053 2.78025 -3.08403 -0.00883 1.85735 -0.25349 -2.30021 -1.20425 2.96809 0.92138 0.00940 -3.13121 3.07870 -0.06191 3.02109 -0.09711 1.67745 -1.55988 0.00563 -3.13194 -0.00550 3.13506 -0.00025 3.13725 -1.11678 2.00271 0.96452 -2.19918 3.04923 -0.11447 2.06332 -1.05220 -2.20522 0.96244 -0.08018 3.08748 -3.10883 0.01476 0.00727 3.13086 3.10337 -0.01934 -0.01253 -3.13524 0.00761 3.13205 -3.11608 0.00837 0.00274 -3.13217 3.12562 -0.00929 -0.09849 3.05837 3.13703 0.01070 -3.06181 0.06489 -0.01211 3.11459 3.11931 -0.01786 -0.00511 3.14090 -3.12441 0.01276 0.01050 -3.13551 -3.13029 0.00553 -0.00388 3.13194 0.00673 -3.13821 -3.11976 0.01848 3.14052 -0.00189 0.00474 -3.13767 3.14126 0.00048 0.00303 -3.13775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000574 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.044915e-10 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 1.7596 1.7684 1.7641 1.8515 1.7748 1.3592 1.457 1.3469 1.269 1.402 1.3211 1.3242 1.3621 1.5259 1.0904 1.0896 1.5063 1.0927 1.0889 1.3971 1.3994 1.3939 1.0834 1.3918 1.0846 1.4016 1.4017 1.3896 1.0828 1.3921 1.0828 1.0786 1.3911 1.3895 1.0829 1.3897 1.0819 1.3912 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0803 121.6503 109.6552 128.5649 123.3067 102.7002 103.0229 111.7432 107.3303 109.1063 110.2172 109.944 108.4063 113.0227 102.8644 108.6135 111.6939 111.6597 108.546 120.3512 114.0182 125.6187 120.2304 121.0115 118.7417 121.0845 119.7221 119.1855 121.039 119.9465 119.0058 121.9727 119.8928 117.9159 118.7777 120.5576 120.6573 118.8133 120.6199 120.5658 110.0287 122.8626 127.1086 119.3808 118.835 121.7786 121.2972 118.6277 120.0695 119.2689 119.1959 121.5347 118.5106 120.3988 121.0898 119.0227 120.2726 120.7045 118.9555 119.5728 121.4716 114.5902 121.8838 123.5256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -59.6858 179.7152 64.8062 -19.5073 159.301 -176.7024 -0.5065 106.4162 -14.5274 -131.7949 -69.0005 170.0559 52.7883 0.5387 -179.4055 176.3966 -3.5476 173.0933 -5.5677 96.1177 -89.3679 0.3234 -179.447 -0.3147 179.6265 -0.0151 179.7511 -63.9851 114.7498 55.2652 -125.9999 174.7098 -6.5552 118.2151 -60.2911 -126.3552 55.1387 -4.5989 176.895 -178.123 0.8461 0.4168 179.3859 177.8098 -1.1088 -0.7182 -179.6368 0.4359 179.4535 -178.5386 0.479 0.157 -179.4603 179.0856 -0.5317 -5.6426 175.2322 179.7392 0.614 -175.4284 3.7174 -0.694 178.4518 178.7231 -1.0235 -0.2935 179.9599 -179.0152 0.7315 0.6023 -179.6509 -179.353 0.3165 -0.2231 179.4463 0.3848 -179.8069 -178.7488 1.0595 179.9384 -0.108 0.2714 -179.7751 179.9814 0.0282 0.174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2735.6025107961 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 -0.0500273555 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.988637 0.000000 5.430415 8.279606 0.000000 4.891447 6.959429 8.506438 0.000000 5.385764 6.798399 7.342737 3.210613 0.000000 3.029766 6.277346 5.955931 2.652651 3.454100 0.000000 6.409250 7.598824 8.649280 3.575424 1.359175 4.579974 0.000000 7.370332 6.025618 8.221465 4.706361 2.188495 5.078327 2.257958 0.000000 3.976947 7.300873 6.715244 2.771793 1.456986 2.488795 2.459354 3.607221 0.000000 5.424565 6.058025 8.655489 1.851451 4.569928 2.903926 5.118010 5.657892 4.189692 0.000000 3.593083 6.644708 6.785973 1.774822 2.469456 1.269020 3.428847 4.301536 1.525867 2.800162 0.000000 5.979024 4.552532 8.190928 2.806841 4.545071 3.084841 5.243515 5.149926 4.464867 1.506332 3.202456 0.000000 5.809867 4.024641 7.382901 3.861736 5.243948 3.119119 6.171951 5.837627 5.016533 2.517952 3.727177 1.397105 0.000000 7.033335 4.024015 8.823737 3.320709 4.407105 4.025330 4.895428 4.429720 4.770667 2.529695 3.844584 1.399381 2.406328 0.000000 2.735081 6.349332 4.556794 3.987459 3.871108 1.401971 5.165199 5.364679 2.930664 4.225389 2.351562 4.112575 3.775765 4.948156 0.000000 6.722768 2.731511 7.254161 4.999810 5.751790 4.065424 6.718689 5.904004 5.754500 3.806708 4.685136 2.430162 1.393879 2.789886 4.367630 0.000000 7.808561 2.732512 8.723550 4.587024 4.987229 4.797247 5.551872 4.496797 5.533493 3.812530 4.774609 2.429747 2.789040 1.391750 5.416626 2.427430 0.000000 6.096742 5.789391 7.070031 3.993549 1.346943 3.868479 2.212054 1.324200 2.526635 4.941933 3.199802 4.488727 5.022773 4.105356 4.055899 5.203603 4.309710 0.000000 1.759632 7.616727 4.013160 4.927395 4.797355 2.451713 6.039885 6.469495 3.633949 5.278194 3.298231 5.377098 4.981597 6.304542 1.401576 5.601849 6.810005 5.146206 0.000000 4.026919 5.367762 4.022295 4.773518 4.087758 2.426715 5.437939 5.041298 3.598889 4.822577 3.224658 4.256860 3.705796 4.842415 1.401674 3.829650 4.941507 3.800377 2.401794 0.000000 7.649737 1.768382 7.954393 5.273950 5.613941 4.791763 6.420485 5.265829 5.963834 4.290111 5.114933 2.784292 2.395613 2.396307 5.140138 1.389635 1.392061 4.852455 6.475586 4.456335 0.000000 2.718907 8.027976 2.723420 6.258666 5.707695 3.726967 6.989531 7.171923 4.690042 6.554051 4.571467 6.476268 5.900682 7.333539 2.439892 6.274337 7.643450 5.867847 1.391073 2.790990 7.138403 0.000000 4.539744 5.909486 2.733149 6.133098 5.114565 3.705257 6.466702 5.897355 4.657545 6.185850 4.513279 5.567905 4.856930 6.105365 2.432885 4.738562 6.016917 4.713980 2.780185 1.389508 5.350340 2.425946 0.000000 4.007399 7.255779 1.764133 6.751071 5.824659 4.192090 7.159842 6.902108 5.103723 6.920074 5.043858 6.535896 5.828535 7.228044 2.792669 5.888532 7.282787 5.663614 2.389904 2.396218 6.636431 1.389652 1.391200 0.000000 7.464439 7.138548 9.054240 4.429016 2.093376 5.363314 1.321112 1.362125 3.495573 5.699978 4.335177 5.524437 6.434481 4.860926 5.857853 6.742514 5.241346 2.102806 6.863966 5.835673 6.184377 7.705743 6.791941 7.655509 0.000000 4.112588 8.316988 7.454303 2.945489 2.063556 3.214170 2.513068 4.223142 1.090400 4.618819 2.160370 5.171034 5.846819 5.495231 3.755922 6.702582 6.389579 3.350280 4.201171 4.597426 6.922921 5.285015 5.603736 5.883032 3.767982 0.000000 3.559960 7.463004 5.758061 3.721333 2.085528 2.639235 3.220511 4.008847 1.089639 4.934958 2.156350 5.071041 5.362663 5.450171 2.521817 5.972822 6.045983 2.810322 2.983364 3.118037 6.269099 3.836840 3.937840 4.227246 4.118115 1.768220 0.000000 6.339836 6.565555 9.747520 2.350035 5.256819 3.966209 5.572612 6.198940 4.997553 1.092683 3.716505 2.163292 3.282089 2.828518 5.309158 4.487517 4.163515 5.662346 6.329719 5.899948 4.819999 7.625339 7.265806 8.012645 6.101529 5.289462 5.842724 0.000000 4.852199 6.535578 8.356700 2.429077 5.167607 2.753865 5.844150 6.470775 4.506660 1.088860 3.003394 2.159958 2.620417 3.434986 4.011106 4.012619 4.589170 5.605053 4.868493 4.777350 4.796922 6.145429 6.069530 6.640027 6.544250 4.898660 5.106329 1.770997 0.000000 5.221772 4.873383 7.076759 4.089102 5.710687 2.949476 6.709813 6.599088 5.209738 2.716739 3.816644 2.150931 1.083388 3.390662 3.533672 2.142291 3.872333 5.647654 4.528490 3.695261 3.375748 5.447526 4.766938 5.529566 7.135465 5.975197 5.458248 3.532788 2.361593 0.000000 7.440113 4.871720 9.580719 3.134196 4.272468 4.504041 4.457733 4.219238 4.785575 2.739560 4.024220 2.156345 3.392899 1.084568 5.547437 3.874393 2.139419 4.123095 6.869730 5.569915 3.376639 7.972298 6.868605 7.951223 4.388053 5.352484 5.615862 2.747801 3.794207 4.292504 0.000000 6.907658 2.872134 6.853070 5.883296 6.522133 4.564582 7.583628 6.701680 6.426051 4.673276 5.376905 3.411515 2.156427 3.872718 4.598656 1.082845 3.407924 5.932362 5.683442 3.926764 2.153647 6.158792 4.566504 5.657297 7.621062 7.402860 6.491888 5.391273 4.688746 2.472754 4.957202 0.000000 8.702180 2.871196 9.413434 5.257039 5.295778 5.688815 5.674797 4.362003 6.077081 4.683268 5.518430 3.412021 3.871878 2.155164 6.274761 3.406924 1.082848 4.491400 7.675904 5.721238 2.154876 8.470235 6.726909 8.036740 5.124546 6.899787 6.615436 4.910142 5.548498 4.955147 2.469265 4.300017 0.000000 5.822571 5.149588 6.178120 4.351431 2.134086 3.579900 3.238456 2.154147 2.850762 4.996739 3.271958 4.339111 4.572365 4.093687 3.484201 4.582184 4.093763 1.078605 4.617499 2.929964 4.330089 5.194562 3.751690 4.812621 3.160878 3.849571 2.834239 5.839660 5.538283 5.156577 4.385171 5.175777 4.395729 0.000000 4.877357 4.374287 4.880287 4.536484 3.851912 2.633500 5.137905 4.432296 3.700186 4.438202 3.241424 3.602259 3.103178 3.976603 2.142835 3.028959 3.920893 3.314026 3.380833 1.082873 3.452671 3.873698 2.147363 3.381455 5.344466 4.770331 3.470833 5.460517 4.591173 3.389682 4.748730 3.280543 4.666013 2.392952 0.000000 2.852786 9.081506 2.869533 7.047522 6.547892 4.600140 7.775610 8.103965 5.445222 7.399493 5.396717 7.439741 6.868799 8.349186 3.417342 7.289930 8.705482 6.807137 2.151414 3.872847 8.198078 1.081867 3.408581 2.157369 8.563303 5.890823 4.562219 8.446698 6.908297 6.330675 8.962554 7.132279 9.541843 6.187467 4.955548 0.000000 5.622328 5.487105 2.878606 6.855541 5.620076 4.573647 6.935767 6.019138 5.403250 6.818972 5.315609 5.999635 5.223728 6.363859 3.412030 4.811681 6.035479 4.976278 3.862771 2.149273 5.255828 3.406439 1.082589 2.155341 7.068088 6.399791 4.719715 7.869536 6.792061 5.268603 7.166722 4.534852 6.642119 3.930711 2.477892 4.303450 0.000000 8.459414 7.784016 10.090705 5.169532 3.134372 6.376349 2.101551 2.155045 4.483222 6.436975 5.304200 6.294302 7.292182 5.496862 6.926625 7.577734 5.848086 3.144513 7.925586 6.903265 6.904571 8.773593 7.848658 8.721177 1.079301 4.610187 5.137046 6.696924 7.342163 8.040828 4.872725 8.492583 5.571015 4.174137 6.374660 9.616048 8.083567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1788039 0.1255277 0.1020556 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= 658 1.00D-06 EigRej= 5.72D-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= 677 676 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80683215788 -2653.80683215785 0.000000000031 -2653.80683216 2 2.646220790365e+03 -1.173096892171e+04 3.695396752556e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 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= 3.52D+02 5.24D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 7.82D+01 1.35D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 8.54D-01 7.19D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 5.37D-03 4.41D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.57D-05 2.40D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 3.36D-08 1.10D-05. 65 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 6.01D-11 5.89D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 9.55D-14 3.63D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.76D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 755 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.348 37.099 418.489 -23.613 62.083 317.334 456.984 41.852 492.961 -35.848 77.302 372.133 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT72849.800S Mon Jul 26 17:20:38 2021 2.15076713e-01 -3.67690413e-01 -1.05480863e+00 4.09347972e+02 3.70987531e+01 4.18489188e+02 -2.36134401e+01 6.20827829e+01 3.17333864e+02 -0.0021 -0.0001 0.0025 3.4395 6.4940 10.0432 15.6893 20.7569 30.9579 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 15.4990 19.2940 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6.254693,-0.9311666,-5.3235264,-3.7191535,-3.1734056,2.0857357 C01 [X(C17H13Cl3N4S1)] -0.4462072 -0.0038043 1.0464034 -0.093115 0.0056193 -0.0806068 -0.0144354 -0.2254118 -0.3232916 -0.0514418 -0.31089 -0.8753632 -0.1179076 -0.0537324 -0.0959141 -0.088492 -0.3692869 -0.4214363 -0.1512603 -0.4018935 -0.914418 -0.3678867 0.4765812 0.0879403 0.448958 -0.8681202 -0.1702979 0.0915066 -0.1934434 -0.1840625 -0.5952367 0.3708795 -0.1001239 0.3860608 -0.4989239 -0.0799269 0.0639271 -0.2436957 -0.2226634 -0.1949887 -0.0043764 -0.0830524 0.054791 -0.1768131 0.3455063 0.046443 0.3262357 -0.6710757 -0.9345807 0.4731905 0.1520552 1.0165212 -2.2423606 0.0525172 0.1523454 -0.0931474 -0.3927341 -0.2943312 -0.071868 -0.0792492 -0.0277668 -0.1981947 -0.4488538 -0.0408907 -0.1236811 -0.5125715 -0.4014435 -0.0392352 -0.0144364 -0.1022625 -0.8277868 0.2025492 0.0181385 0.1499593 -0.7927127 0.0978826 -0.0063237 0.0814808 0.1451334 0.1723816 -0.1703914 -0.0634834 -0.27967 0.6680782 0.5290981 0.1610546 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-0.000002213 0.000004230 0.000003099 0.000006095 0.000008481 0.000004423 -0.000005696 0.000001265 0.000002761 0.000000864 0.000006698 0.000005888 -0.000001084 0.000001777 0.000002123 0.000003059 0.000004050 -0.000001431 0.000003801 0.000002241 0.000001210 0.000006880 0.000007521 -0.000000803 -0.000002484 -0.000000653 -0.000002956 0.000005175 -0.000002348 -0.000000959 0.000009223 0.000002231 0.000001104 0.000003445 0.000003071 -0.000000849 -0.000009961 -0.000011492 -0.000002919 -0.000002774 -0.000006025 -0.000001601 0.000012368 0.000004496 -0.000000002 -0.000012107 -0.000008788 -0.000003677 -0.000002099 -0.000010964 -0.000006326 -0.000002072 -0.000010620 0.000001228 0.000000758 0.000009460 0.000003288 -0.000007903 0.000004282 0.000001883 -0.000005960 -0.000000491 0.000003531 -0.000001242 0.000008652 0.000003334 -0.000003296 0.000003487 -0.000000507 0.000000881 -0.000001439 0.000003248 0.000005617 0.000009154 -0.000004013 0.000007211 -0.000004202 -0.000000511 0.000011993 0.000006040 -0.000001116 0.000003778 -0.000000092 -0.000002424 0.000001553 -0.000004338 -0.000002919 -0.000011495 -0.000012299 -0.000005609 0.000001428 -0.000010270 0.000004443 0.000003904 0.000010756 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 26-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 CONF66 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 2735.6025107961 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 -0.0500273555 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.988637 0.000000 5.430415 8.279606 0.000000 4.891447 6.959429 8.506438 0.000000 5.385764 6.798399 7.342737 3.210613 0.000000 3.029766 6.277346 5.955931 2.652651 3.454100 0.000000 6.409250 7.598824 8.649280 3.575424 1.359175 4.579974 0.000000 7.370332 6.025618 8.221465 4.706361 2.188495 5.078327 2.257958 0.000000 3.976947 7.300873 6.715244 2.771793 1.456986 2.488795 2.459354 3.607221 0.000000 5.424565 6.058025 8.655489 1.851451 4.569928 2.903926 5.118010 5.657892 4.189692 0.000000 3.593083 6.644708 6.785973 1.774822 2.469456 1.269020 3.428847 4.301536 1.525867 2.800162 0.000000 5.979024 4.552532 8.190928 2.806841 4.545071 3.084841 5.243515 5.149926 4.464867 1.506332 3.202456 0.000000 5.809867 4.024641 7.382901 3.861736 5.243948 3.119119 6.171951 5.837627 5.016533 2.517952 3.727177 1.397105 0.000000 7.033335 4.024015 8.823737 3.320709 4.407105 4.025330 4.895428 4.429720 4.770667 2.529695 3.844584 1.399381 2.406328 0.000000 2.735081 6.349332 4.556794 3.987459 3.871108 1.401971 5.165199 5.364679 2.930664 4.225389 2.351562 4.112575 3.775765 4.948156 0.000000 6.722768 2.731511 7.254161 4.999810 5.751790 4.065424 6.718689 5.904004 5.754500 3.806708 4.685136 2.430162 1.393879 2.789886 4.367630 0.000000 7.808561 2.732512 8.723550 4.587024 4.987229 4.797247 5.551872 4.496797 5.533493 3.812530 4.774609 2.429747 2.789040 1.391750 5.416626 2.427430 0.000000 6.096742 5.789391 7.070031 3.993549 1.346943 3.868479 2.212054 1.324200 2.526635 4.941933 3.199802 4.488727 5.022773 4.105356 4.055899 5.203603 4.309710 0.000000 1.759632 7.616727 4.013160 4.927395 4.797355 2.451713 6.039885 6.469495 3.633949 5.278194 3.298231 5.377098 4.981597 6.304542 1.401576 5.601849 6.810005 5.146206 0.000000 4.026919 5.367762 4.022295 4.773518 4.087758 2.426715 5.437939 5.041298 3.598889 4.822577 3.224658 4.256860 3.705796 4.842415 1.401674 3.829650 4.941507 3.800377 2.401794 0.000000 7.649737 1.768382 7.954393 5.273950 5.613941 4.791763 6.420485 5.265829 5.963834 4.290111 5.114933 2.784292 2.395613 2.396307 5.140138 1.389635 1.392061 4.852455 6.475586 4.456335 0.000000 2.718907 8.027976 2.723420 6.258666 5.707695 3.726967 6.989531 7.171923 4.690042 6.554051 4.571467 6.476268 5.900682 7.333539 2.439892 6.274337 7.643450 5.867847 1.391073 2.790990 7.138403 0.000000 4.539744 5.909486 2.733149 6.133098 5.114565 3.705257 6.466702 5.897355 4.657545 6.185850 4.513279 5.567905 4.856930 6.105365 2.432885 4.738562 6.016917 4.713980 2.780185 1.389508 5.350340 2.425946 0.000000 4.007399 7.255779 1.764133 6.751071 5.824659 4.192090 7.159842 6.902108 5.103723 6.920074 5.043858 6.535896 5.828535 7.228044 2.792669 5.888532 7.282787 5.663614 2.389904 2.396218 6.636431 1.389652 1.391200 0.000000 7.464439 7.138548 9.054240 4.429016 2.093376 5.363314 1.321112 1.362125 3.495573 5.699978 4.335177 5.524437 6.434481 4.860926 5.857853 6.742514 5.241346 2.102806 6.863966 5.835673 6.184377 7.705743 6.791941 7.655509 0.000000 4.112588 8.316988 7.454303 2.945489 2.063556 3.214170 2.513068 4.223142 1.090400 4.618819 2.160370 5.171034 5.846819 5.495231 3.755922 6.702582 6.389579 3.350280 4.201171 4.597426 6.922921 5.285015 5.603736 5.883032 3.767982 0.000000 3.559960 7.463004 5.758061 3.721333 2.085528 2.639235 3.220511 4.008847 1.089639 4.934958 2.156350 5.071041 5.362663 5.450171 2.521817 5.972822 6.045983 2.810322 2.983364 3.118037 6.269099 3.836840 3.937840 4.227246 4.118115 1.768220 0.000000 6.339836 6.565555 9.747520 2.350035 5.256819 3.966209 5.572612 6.198940 4.997553 1.092683 3.716505 2.163292 3.282089 2.828518 5.309158 4.487517 4.163515 5.662346 6.329719 5.899948 4.819999 7.625339 7.265806 8.012645 6.101529 5.289462 5.842724 0.000000 4.852199 6.535578 8.356700 2.429077 5.167607 2.753865 5.844150 6.470775 4.506660 1.088860 3.003394 2.159958 2.620417 3.434986 4.011106 4.012619 4.589170 5.605053 4.868493 4.777350 4.796922 6.145429 6.069530 6.640027 6.544250 4.898660 5.106329 1.770997 0.000000 5.221772 4.873383 7.076759 4.089102 5.710687 2.949476 6.709813 6.599088 5.209738 2.716739 3.816644 2.150931 1.083388 3.390662 3.533672 2.142291 3.872333 5.647654 4.528490 3.695261 3.375748 5.447526 4.766938 5.529566 7.135465 5.975197 5.458248 3.532788 2.361593 0.000000 7.440113 4.871720 9.580719 3.134196 4.272468 4.504041 4.457733 4.219238 4.785575 2.739560 4.024220 2.156345 3.392899 1.084568 5.547437 3.874393 2.139419 4.123095 6.869730 5.569915 3.376639 7.972298 6.868605 7.951223 4.388053 5.352484 5.615862 2.747801 3.794207 4.292504 0.000000 6.907658 2.872134 6.853070 5.883296 6.522133 4.564582 7.583628 6.701680 6.426051 4.673276 5.376905 3.411515 2.156427 3.872718 4.598656 1.082845 3.407924 5.932362 5.683442 3.926764 2.153647 6.158792 4.566504 5.657297 7.621062 7.402860 6.491888 5.391273 4.688746 2.472754 4.957202 0.000000 8.702180 2.871196 9.413434 5.257039 5.295778 5.688815 5.674797 4.362003 6.077081 4.683268 5.518430 3.412021 3.871878 2.155164 6.274761 3.406924 1.082848 4.491400 7.675904 5.721238 2.154876 8.470235 6.726909 8.036740 5.124546 6.899787 6.615436 4.910142 5.548498 4.955147 2.469265 4.300017 0.000000 5.822571 5.149588 6.178120 4.351431 2.134086 3.579900 3.238456 2.154147 2.850762 4.996739 3.271958 4.339111 4.572365 4.093687 3.484201 4.582184 4.093763 1.078605 4.617499 2.929964 4.330089 5.194562 3.751690 4.812621 3.160878 3.849571 2.834239 5.839660 5.538283 5.156577 4.385171 5.175777 4.395729 0.000000 4.877357 4.374287 4.880287 4.536484 3.851912 2.633500 5.137905 4.432296 3.700186 4.438202 3.241424 3.602259 3.103178 3.976603 2.142835 3.028959 3.920893 3.314026 3.380833 1.082873 3.452671 3.873698 2.147363 3.381455 5.344466 4.770331 3.470833 5.460517 4.591173 3.389682 4.748730 3.280543 4.666013 2.392952 0.000000 2.852786 9.081506 2.869533 7.047522 6.547892 4.600140 7.775610 8.103965 5.445222 7.399493 5.396717 7.439741 6.868799 8.349186 3.417342 7.289930 8.705482 6.807137 2.151414 3.872847 8.198078 1.081867 3.408581 2.157369 8.563303 5.890823 4.562219 8.446698 6.908297 6.330675 8.962554 7.132279 9.541843 6.187467 4.955548 0.000000 5.622328 5.487105 2.878606 6.855541 5.620076 4.573647 6.935767 6.019138 5.403250 6.818972 5.315609 5.999635 5.223728 6.363859 3.412030 4.811681 6.035479 4.976278 3.862771 2.149273 5.255828 3.406439 1.082589 2.155341 7.068088 6.399791 4.719715 7.869536 6.792061 5.268603 7.166722 4.534852 6.642119 3.930711 2.477892 4.303450 0.000000 8.459414 7.784016 10.090705 5.169532 3.134372 6.376349 2.101551 2.155045 4.483222 6.436975 5.304200 6.294302 7.292182 5.496862 6.926625 7.577734 5.848086 3.144513 7.925586 6.903265 6.904571 8.773593 7.848658 8.721177 1.079301 4.610187 5.137046 6.696924 7.342163 8.040828 4.872725 8.492583 5.571015 4.174137 6.374660 9.616048 8.083567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1788039 0.1255277 0.1020556 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= 658 1.00D-06 EigRej= 5.72D-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= 677 676 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80683215827 -2653.80683215796 0.000000000315 -2653.80683216 2 2.646220790405e+03 -1.173096892262e+04 3.695396753433e+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. PT992.300S Mon Jul 26 17:21:44 2021 GINC-CIBELES06 PAULAPLA 26-Jul-2021 0 Wavefunction imibenconazole_trans CONF66 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8068322 RMSD=2.025e-10 Dipole=-0.4462072,-0.0038043,1.0464034 Quadrupole=6.254693,-0.9311668,-5.3235262,-3.7191533,-3.1734054,2.0857358 PG=C01 [X(C17H13Cl3N4S1)] 0 1.552390052 -0.9033755714 3.7823045886 0 -3.2043623238 -1.0596126577 -3.842949232 0 2.9597498184 -4.7779263409 0.2472518121 0 -0.8978140701 2.6914356701 1.546218188 0 1.5813210756 2.3982432316 -0.4726836812 0 -0.1425438792 0.1489606084 1.502113548 0 1.7362516157 3.7390391385 -0.6327458756 0 1.3007712304 2.7486817282 -2.6146444071 0 1.6223147531 1.7756763476 0.8439553754 0 -2.5234134669 1.8106915708 1.4483013908 0 0.2342916505 1.345279029 1.3091665427 0 -2.7347262433 1.1085888433 0.1324613906 0 -2.8920582786 -0.279065245 0.0929044908 0 -2.7466874536 1.8217559857 -1.0714968945 0 0.6515151658 -0.966427553 1.2006154823 0 -3.0498551773 -0.9512197039 -1.1179661638 0 -2.8967434002 1.1683644025 -2.2911406897 0 1.3157589283 1.8275062117 -1.6634781574 0 1.4375685834 -1.6020853819 2.1714273979 0 0.5862901378 -1.5464410585 -0.0737548524 0 -3.039369761 -0.216356642 -2.2973522493 0 2.1475515036 -2.7653689444 1.8925373711 0 1.2883262206 -2.7069959201 -0.3753992918 0 2.0628332499 -3.3038085888 0.6142427716 0 1.5631752264 3.8982715241 -1.932755915 0 2.0418475857 2.5065403957 1.5359100768 0 2.2870378788 0.9129463146 0.8100025062 0 -3.2461181225 2.6166926984 1.5966783246 0 -2.5962905786 1.1212632813 2.2879408847 0 -2.8752767102 -0.8480403923 1.014704895 0 -2.6203067569 2.8989091722 -1.0639845722 0 -3.1623305161 -2.0279956062 -1.1393185323 0 -2.8963319095 1.7260616706 -3.2193287826 0 1.1453007205 0.7688585199 -1.7800912079 0 -0.0377886032 -1.079032177 -0.825198935 0 2.7546292364 -3.2326348834 2.6564460003 0 1.2284341422 -3.1391168555 -1.3661985086 0 1.6312990217 4.867628735 -2.4024316926 Gaussian 16 26-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 CONF66 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 2735.6025107961 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 -0.0500273555 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.988637 0.000000 5.430415 8.279606 0.000000 4.891447 6.959429 8.506438 0.000000 5.385764 6.798399 7.342737 3.210613 0.000000 3.029766 6.277346 5.955931 2.652651 3.454100 0.000000 6.409250 7.598824 8.649280 3.575424 1.359175 4.579974 0.000000 7.370332 6.025618 8.221465 4.706361 2.188495 5.078327 2.257958 0.000000 3.976947 7.300873 6.715244 2.771793 1.456986 2.488795 2.459354 3.607221 0.000000 5.424565 6.058025 8.655489 1.851451 4.569928 2.903926 5.118010 5.657892 4.189692 0.000000 3.593083 6.644708 6.785973 1.774822 2.469456 1.269020 3.428847 4.301536 1.525867 2.800162 0.000000 5.979024 4.552532 8.190928 2.806841 4.545071 3.084841 5.243515 5.149926 4.464867 1.506332 3.202456 0.000000 5.809867 4.024641 7.382901 3.861736 5.243948 3.119119 6.171951 5.837627 5.016533 2.517952 3.727177 1.397105 0.000000 7.033335 4.024015 8.823737 3.320709 4.407105 4.025330 4.895428 4.429720 4.770667 2.529695 3.844584 1.399381 2.406328 0.000000 2.735081 6.349332 4.556794 3.987459 3.871108 1.401971 5.165199 5.364679 2.930664 4.225389 2.351562 4.112575 3.775765 4.948156 0.000000 6.722768 2.731511 7.254161 4.999810 5.751790 4.065424 6.718689 5.904004 5.754500 3.806708 4.685136 2.430162 1.393879 2.789886 4.367630 0.000000 7.808561 2.732512 8.723550 4.587024 4.987229 4.797247 5.551872 4.496797 5.533493 3.812530 4.774609 2.429747 2.789040 1.391750 5.416626 2.427430 0.000000 6.096742 5.789391 7.070031 3.993549 1.346943 3.868479 2.212054 1.324200 2.526635 4.941933 3.199802 4.488727 5.022773 4.105356 4.055899 5.203603 4.309710 0.000000 1.759632 7.616727 4.013160 4.927395 4.797355 2.451713 6.039885 6.469495 3.633949 5.278194 3.298231 5.377098 4.981597 6.304542 1.401576 5.601849 6.810005 5.146206 0.000000 4.026919 5.367762 4.022295 4.773518 4.087758 2.426715 5.437939 5.041298 3.598889 4.822577 3.224658 4.256860 3.705796 4.842415 1.401674 3.829650 4.941507 3.800377 2.401794 0.000000 7.649737 1.768382 7.954393 5.273950 5.613941 4.791763 6.420485 5.265829 5.963834 4.290111 5.114933 2.784292 2.395613 2.396307 5.140138 1.389635 1.392061 4.852455 6.475586 4.456335 0.000000 2.718907 8.027976 2.723420 6.258666 5.707695 3.726967 6.989531 7.171923 4.690042 6.554051 4.571467 6.476268 5.900682 7.333539 2.439892 6.274337 7.643450 5.867847 1.391073 2.790990 7.138403 0.000000 4.539744 5.909486 2.733149 6.133098 5.114565 3.705257 6.466702 5.897355 4.657545 6.185850 4.513279 5.567905 4.856930 6.105365 2.432885 4.738562 6.016917 4.713980 2.780185 1.389508 5.350340 2.425946 0.000000 4.007399 7.255779 1.764133 6.751071 5.824659 4.192090 7.159842 6.902108 5.103723 6.920074 5.043858 6.535896 5.828535 7.228044 2.792669 5.888532 7.282787 5.663614 2.389904 2.396218 6.636431 1.389652 1.391200 0.000000 7.464439 7.138548 9.054240 4.429016 2.093376 5.363314 1.321112 1.362125 3.495573 5.699978 4.335177 5.524437 6.434481 4.860926 5.857853 6.742514 5.241346 2.102806 6.863966 5.835673 6.184377 7.705743 6.791941 7.655509 0.000000 4.112588 8.316988 7.454303 2.945489 2.063556 3.214170 2.513068 4.223142 1.090400 4.618819 2.160370 5.171034 5.846819 5.495231 3.755922 6.702582 6.389579 3.350280 4.201171 4.597426 6.922921 5.285015 5.603736 5.883032 3.767982 0.000000 3.559960 7.463004 5.758061 3.721333 2.085528 2.639235 3.220511 4.008847 1.089639 4.934958 2.156350 5.071041 5.362663 5.450171 2.521817 5.972822 6.045983 2.810322 2.983364 3.118037 6.269099 3.836840 3.937840 4.227246 4.118115 1.768220 0.000000 6.339836 6.565555 9.747520 2.350035 5.256819 3.966209 5.572612 6.198940 4.997553 1.092683 3.716505 2.163292 3.282089 2.828518 5.309158 4.487517 4.163515 5.662346 6.329719 5.899948 4.819999 7.625339 7.265806 8.012645 6.101529 5.289462 5.842724 0.000000 4.852199 6.535578 8.356700 2.429077 5.167607 2.753865 5.844150 6.470775 4.506660 1.088860 3.003394 2.159958 2.620417 3.434986 4.011106 4.012619 4.589170 5.605053 4.868493 4.777350 4.796922 6.145429 6.069530 6.640027 6.544250 4.898660 5.106329 1.770997 0.000000 5.221772 4.873383 7.076759 4.089102 5.710687 2.949476 6.709813 6.599088 5.209738 2.716739 3.816644 2.150931 1.083388 3.390662 3.533672 2.142291 3.872333 5.647654 4.528490 3.695261 3.375748 5.447526 4.766938 5.529566 7.135465 5.975197 5.458248 3.532788 2.361593 0.000000 7.440113 4.871720 9.580719 3.134196 4.272468 4.504041 4.457733 4.219238 4.785575 2.739560 4.024220 2.156345 3.392899 1.084568 5.547437 3.874393 2.139419 4.123095 6.869730 5.569915 3.376639 7.972298 6.868605 7.951223 4.388053 5.352484 5.615862 2.747801 3.794207 4.292504 0.000000 6.907658 2.872134 6.853070 5.883296 6.522133 4.564582 7.583628 6.701680 6.426051 4.673276 5.376905 3.411515 2.156427 3.872718 4.598656 1.082845 3.407924 5.932362 5.683442 3.926764 2.153647 6.158792 4.566504 5.657297 7.621062 7.402860 6.491888 5.391273 4.688746 2.472754 4.957202 0.000000 8.702180 2.871196 9.413434 5.257039 5.295778 5.688815 5.674797 4.362003 6.077081 4.683268 5.518430 3.412021 3.871878 2.155164 6.274761 3.406924 1.082848 4.491400 7.675904 5.721238 2.154876 8.470235 6.726909 8.036740 5.124546 6.899787 6.615436 4.910142 5.548498 4.955147 2.469265 4.300017 0.000000 5.822571 5.149588 6.178120 4.351431 2.134086 3.579900 3.238456 2.154147 2.850762 4.996739 3.271958 4.339111 4.572365 4.093687 3.484201 4.582184 4.093763 1.078605 4.617499 2.929964 4.330089 5.194562 3.751690 4.812621 3.160878 3.849571 2.834239 5.839660 5.538283 5.156577 4.385171 5.175777 4.395729 0.000000 4.877357 4.374287 4.880287 4.536484 3.851912 2.633500 5.137905 4.432296 3.700186 4.438202 3.241424 3.602259 3.103178 3.976603 2.142835 3.028959 3.920893 3.314026 3.380833 1.082873 3.452671 3.873698 2.147363 3.381455 5.344466 4.770331 3.470833 5.460517 4.591173 3.389682 4.748730 3.280543 4.666013 2.392952 0.000000 2.852786 9.081506 2.869533 7.047522 6.547892 4.600140 7.775610 8.103965 5.445222 7.399493 5.396717 7.439741 6.868799 8.349186 3.417342 7.289930 8.705482 6.807137 2.151414 3.872847 8.198078 1.081867 3.408581 2.157369 8.563303 5.890823 4.562219 8.446698 6.908297 6.330675 8.962554 7.132279 9.541843 6.187467 4.955548 0.000000 5.622328 5.487105 2.878606 6.855541 5.620076 4.573647 6.935767 6.019138 5.403250 6.818972 5.315609 5.999635 5.223728 6.363859 3.412030 4.811681 6.035479 4.976278 3.862771 2.149273 5.255828 3.406439 1.082589 2.155341 7.068088 6.399791 4.719715 7.869536 6.792061 5.268603 7.166722 4.534852 6.642119 3.930711 2.477892 4.303450 0.000000 8.459414 7.784016 10.090705 5.169532 3.134372 6.376349 2.101551 2.155045 4.483222 6.436975 5.304200 6.294302 7.292182 5.496862 6.926625 7.577734 5.848086 3.144513 7.925586 6.903265 6.904571 8.773593 7.848658 8.721177 1.079301 4.610187 5.137046 6.696924 7.342163 8.040828 4.872725 8.492583 5.571015 4.174137 6.374660 9.616048 8.083567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1788039 0.1255277 0.1020556 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= 658 1.00D-06 EigRej= 5.72D-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= 677 676 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80683215827 -2653.80683215811 0.000000000158 -2653.80683216 2 2.646220790405e+03 -1.173096892262e+04 3.695396753433e+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 4.1136 301.40 0.0037 0.000 105 106 0.67448 -2653.65565871 2 Singlet-A 4.6479 266.76 0.0464 0.000 102 108 0.15282 102 109 0.12472 105 107 0.61714 105 108 0.17551 105 109 -0.13017 3 Singlet-A 4.7083 263.33 0.1625 0.000 104 106 0.65886 104 107 -0.13210 105 108 -0.13666 4 Singlet-A 4.8834 253.89 0.0096 0.000 103 106 0.44057 103 107 -0.20309 104 107 0.18451 104 109 0.14045 104 110 0.20261 105 108 -0.21942 105 109 0.16007 105 110 -0.20707 5 Singlet-A 4.9321 251.38 0.1101 0.000 103 106 0.34266 104 106 0.15378 105 107 -0.23999 105 108 0.50021 105 109 -0.17294 6 Singlet-A 5.0625 244.91 0.0746 0.000 103 106 -0.27939 103 107 -0.27245 103 108 0.12662 104 107 0.47738 105 109 -0.25186 7 Singlet-A 5.0952 243.34 0.0259 0.000 101 106 -0.10435 101 107 0.14450 102 107 -0.11802 104 107 0.29560 104 108 -0.11142 104 110 -0.22013 105 109 0.36728 105 110 0.32679 8 Singlet-A 5.1464 240.91 0.1061 0.000 101 107 -0.11417 102 106 -0.16166 103 106 -0.25085 103 107 -0.16525 104 110 0.27239 105 108 0.29804 105 109 0.35342 105 111 0.17734 9 Singlet-A 5.2097 237.99 0.0176 0.000 103 107 -0.17722 103 108 0.16241 104 107 -0.18422 104 108 -0.18987 104 109 0.13950 104 110 0.12670 105 109 -0.11792 105 110 0.42290 105 111 0.16532 105 112 -0.24842 10 Singlet-A 5.2381 236.70 0.0005 0.000 103 107 -0.15842 104 107 -0.10839 104 110 0.13790 105 110 0.24997 105 111 -0.38966 105 112 0.43139 PT35544.500S Mon Jul 26 17:58:53 2021 GINC-CIBELES06 PAULAPLA 26-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF66 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8068322 RMSD=2.166e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 1.552390052 -0.9033755714 3.7823045886 0 -3.2043623238 -1.0596126577 -3.842949232 0 2.9597498184 -4.7779263409 0.2472518121 0 -0.8978140701 2.6914356701 1.546218188 0 1.5813210756 2.3982432316 -0.4726836812 0 -0.1425438792 0.1489606084 1.502113548 0 1.7362516157 3.7390391385 -0.6327458756 0 1.3007712304 2.7486817282 -2.6146444071 0 1.6223147531 1.7756763476 0.8439553754 0 -2.5234134669 1.8106915708 1.4483013908 0 0.2342916505 1.345279029 1.3091665427 0 -2.7347262433 1.1085888433 0.1324613906 0 -2.8920582786 -0.279065245 0.0929044908 0 -2.7466874536 1.8217559857 -1.0714968945 0 0.6515151658 -0.966427553 1.2006154823 0 -3.0498551773 -0.9512197039 -1.1179661638 0 -2.8967434002 1.1683644025 -2.2911406897 0 1.3157589283 1.8275062117 -1.6634781574 0 1.4375685834 -1.6020853819 2.1714273979 0 0.5862901378 -1.5464410585 -0.0737548524 0 -3.039369761 -0.216356642 -2.2973522493 0 2.1475515036 -2.7653689444 1.8925373711 0 1.2883262206 -2.7069959201 -0.3753992918 0 2.0628332499 -3.3038085888 0.6142427716 0 1.5631752264 3.8982715241 -1.932755915 0 2.0418475857 2.5065403957 1.5359100768 0 2.2870378788 0.9129463146 0.8100025062 0 -3.2461181225 2.6166926984 1.5966783246 0 -2.5962905786 1.1212632813 2.2879408847 0 -2.8752767102 -0.8480403923 1.014704895 0 -2.6203067569 2.8989091722 -1.0639845722 0 -3.1623305161 -2.0279956062 -1.1393185323 0 -2.8963319095 1.7260616706 -3.2193287826 0 1.1453007205 0.7688585199 -1.7800912079 0 -0.0377886032 -1.079032177 -0.825198935 0 2.7546292364 -3.2326348834 2.6564460003 0 1.2284341422 -3.1391168555 -1.3661985086 0 1.6312990217 4.867628735 -2.4024316926 Gaussian 16 26-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 CONF66 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 2735.6025107961 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 -0.0500273555 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.988637 0.000000 5.430415 8.279606 0.000000 4.891447 6.959429 8.506438 0.000000 5.385764 6.798399 7.342737 3.210613 0.000000 3.029766 6.277346 5.955931 2.652651 3.454100 0.000000 6.409250 7.598824 8.649280 3.575424 1.359175 4.579974 0.000000 7.370332 6.025618 8.221465 4.706361 2.188495 5.078327 2.257958 0.000000 3.976947 7.300873 6.715244 2.771793 1.456986 2.488795 2.459354 3.607221 0.000000 5.424565 6.058025 8.655489 1.851451 4.569928 2.903926 5.118010 5.657892 4.189692 0.000000 3.593083 6.644708 6.785973 1.774822 2.469456 1.269020 3.428847 4.301536 1.525867 2.800162 0.000000 5.979024 4.552532 8.190928 2.806841 4.545071 3.084841 5.243515 5.149926 4.464867 1.506332 3.202456 0.000000 5.809867 4.024641 7.382901 3.861736 5.243948 3.119119 6.171951 5.837627 5.016533 2.517952 3.727177 1.397105 0.000000 7.033335 4.024015 8.823737 3.320709 4.407105 4.025330 4.895428 4.429720 4.770667 2.529695 3.844584 1.399381 2.406328 0.000000 2.735081 6.349332 4.556794 3.987459 3.871108 1.401971 5.165199 5.364679 2.930664 4.225389 2.351562 4.112575 3.775765 4.948156 0.000000 6.722768 2.731511 7.254161 4.999810 5.751790 4.065424 6.718689 5.904004 5.754500 3.806708 4.685136 2.430162 1.393879 2.789886 4.367630 0.000000 7.808561 2.732512 8.723550 4.587024 4.987229 4.797247 5.551872 4.496797 5.533493 3.812530 4.774609 2.429747 2.789040 1.391750 5.416626 2.427430 0.000000 6.096742 5.789391 7.070031 3.993549 1.346943 3.868479 2.212054 1.324200 2.526635 4.941933 3.199802 4.488727 5.022773 4.105356 4.055899 5.203603 4.309710 0.000000 1.759632 7.616727 4.013160 4.927395 4.797355 2.451713 6.039885 6.469495 3.633949 5.278194 3.298231 5.377098 4.981597 6.304542 1.401576 5.601849 6.810005 5.146206 0.000000 4.026919 5.367762 4.022295 4.773518 4.087758 2.426715 5.437939 5.041298 3.598889 4.822577 3.224658 4.256860 3.705796 4.842415 1.401674 3.829650 4.941507 3.800377 2.401794 0.000000 7.649737 1.768382 7.954393 5.273950 5.613941 4.791763 6.420485 5.265829 5.963834 4.290111 5.114933 2.784292 2.395613 2.396307 5.140138 1.389635 1.392061 4.852455 6.475586 4.456335 0.000000 2.718907 8.027976 2.723420 6.258666 5.707695 3.726967 6.989531 7.171923 4.690042 6.554051 4.571467 6.476268 5.900682 7.333539 2.439892 6.274337 7.643450 5.867847 1.391073 2.790990 7.138403 0.000000 4.539744 5.909486 2.733149 6.133098 5.114565 3.705257 6.466702 5.897355 4.657545 6.185850 4.513279 5.567905 4.856930 6.105365 2.432885 4.738562 6.016917 4.713980 2.780185 1.389508 5.350340 2.425946 0.000000 4.007399 7.255779 1.764133 6.751071 5.824659 4.192090 7.159842 6.902108 5.103723 6.920074 5.043858 6.535896 5.828535 7.228044 2.792669 5.888532 7.282787 5.663614 2.389904 2.396218 6.636431 1.389652 1.391200 0.000000 7.464439 7.138548 9.054240 4.429016 2.093376 5.363314 1.321112 1.362125 3.495573 5.699978 4.335177 5.524437 6.434481 4.860926 5.857853 6.742514 5.241346 2.102806 6.863966 5.835673 6.184377 7.705743 6.791941 7.655509 0.000000 4.112588 8.316988 7.454303 2.945489 2.063556 3.214170 2.513068 4.223142 1.090400 4.618819 2.160370 5.171034 5.846819 5.495231 3.755922 6.702582 6.389579 3.350280 4.201171 4.597426 6.922921 5.285015 5.603736 5.883032 3.767982 0.000000 3.559960 7.463004 5.758061 3.721333 2.085528 2.639235 3.220511 4.008847 1.089639 4.934958 2.156350 5.071041 5.362663 5.450171 2.521817 5.972822 6.045983 2.810322 2.983364 3.118037 6.269099 3.836840 3.937840 4.227246 4.118115 1.768220 0.000000 6.339836 6.565555 9.747520 2.350035 5.256819 3.966209 5.572612 6.198940 4.997553 1.092683 3.716505 2.163292 3.282089 2.828518 5.309158 4.487517 4.163515 5.662346 6.329719 5.899948 4.819999 7.625339 7.265806 8.012645 6.101529 5.289462 5.842724 0.000000 4.852199 6.535578 8.356700 2.429077 5.167607 2.753865 5.844150 6.470775 4.506660 1.088860 3.003394 2.159958 2.620417 3.434986 4.011106 4.012619 4.589170 5.605053 4.868493 4.777350 4.796922 6.145429 6.069530 6.640027 6.544250 4.898660 5.106329 1.770997 0.000000 5.221772 4.873383 7.076759 4.089102 5.710687 2.949476 6.709813 6.599088 5.209738 2.716739 3.816644 2.150931 1.083388 3.390662 3.533672 2.142291 3.872333 5.647654 4.528490 3.695261 3.375748 5.447526 4.766938 5.529566 7.135465 5.975197 5.458248 3.532788 2.361593 0.000000 7.440113 4.871720 9.580719 3.134196 4.272468 4.504041 4.457733 4.219238 4.785575 2.739560 4.024220 2.156345 3.392899 1.084568 5.547437 3.874393 2.139419 4.123095 6.869730 5.569915 3.376639 7.972298 6.868605 7.951223 4.388053 5.352484 5.615862 2.747801 3.794207 4.292504 0.000000 6.907658 2.872134 6.853070 5.883296 6.522133 4.564582 7.583628 6.701680 6.426051 4.673276 5.376905 3.411515 2.156427 3.872718 4.598656 1.082845 3.407924 5.932362 5.683442 3.926764 2.153647 6.158792 4.566504 5.657297 7.621062 7.402860 6.491888 5.391273 4.688746 2.472754 4.957202 0.000000 8.702180 2.871196 9.413434 5.257039 5.295778 5.688815 5.674797 4.362003 6.077081 4.683268 5.518430 3.412021 3.871878 2.155164 6.274761 3.406924 1.082848 4.491400 7.675904 5.721238 2.154876 8.470235 6.726909 8.036740 5.124546 6.899787 6.615436 4.910142 5.548498 4.955147 2.469265 4.300017 0.000000 5.822571 5.149588 6.178120 4.351431 2.134086 3.579900 3.238456 2.154147 2.850762 4.996739 3.271958 4.339111 4.572365 4.093687 3.484201 4.582184 4.093763 1.078605 4.617499 2.929964 4.330089 5.194562 3.751690 4.812621 3.160878 3.849571 2.834239 5.839660 5.538283 5.156577 4.385171 5.175777 4.395729 0.000000 4.877357 4.374287 4.880287 4.536484 3.851912 2.633500 5.137905 4.432296 3.700186 4.438202 3.241424 3.602259 3.103178 3.976603 2.142835 3.028959 3.920893 3.314026 3.380833 1.082873 3.452671 3.873698 2.147363 3.381455 5.344466 4.770331 3.470833 5.460517 4.591173 3.389682 4.748730 3.280543 4.666013 2.392952 0.000000 2.852786 9.081506 2.869533 7.047522 6.547892 4.600140 7.775610 8.103965 5.445222 7.399493 5.396717 7.439741 6.868799 8.349186 3.417342 7.289930 8.705482 6.807137 2.151414 3.872847 8.198078 1.081867 3.408581 2.157369 8.563303 5.890823 4.562219 8.446698 6.908297 6.330675 8.962554 7.132279 9.541843 6.187467 4.955548 0.000000 5.622328 5.487105 2.878606 6.855541 5.620076 4.573647 6.935767 6.019138 5.403250 6.818972 5.315609 5.999635 5.223728 6.363859 3.412030 4.811681 6.035479 4.976278 3.862771 2.149273 5.255828 3.406439 1.082589 2.155341 7.068088 6.399791 4.719715 7.869536 6.792061 5.268603 7.166722 4.534852 6.642119 3.930711 2.477892 4.303450 0.000000 8.459414 7.784016 10.090705 5.169532 3.134372 6.376349 2.101551 2.155045 4.483222 6.436975 5.304200 6.294302 7.292182 5.496862 6.926625 7.577734 5.848086 3.144513 7.925586 6.903265 6.904571 8.773593 7.848658 8.721177 1.079301 4.610187 5.137046 6.696924 7.342163 8.040828 4.872725 8.492583 5.571015 4.174137 6.374660 9.616048 8.083567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1788039 0.1255277 0.1020556 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= 1.03D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.51D-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= 1257 1254 1254 1254 1257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81067624093 -2653.88914057743 -0.078464336504 -2653.88898018006 0.000160397371 -2653.88970040351 -0.000720223451 -2653.88975674573 -0.000056342220 -2653.88976183468 -0.000005088953 -2653.88976318764 -0.000001352957 -2653.88976323030 -0.000000042655 -2653.88976324367 -0.000000013372 -2653.88976324416 -0.000000000496 -2653.88976324420 -0.000000000032 -2653.88976324433 -0.000000000137 -2653.88976324 12 2.645850945408e+03 -1.173118665479e+04 3.695901399507e+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. PT28004.200S Mon Jul 26 18:28:08 2021 GINC-CIBELES06 PAULAPLA 26-Jul-2021 0 Single Point imibenconazole_trans CONF66 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8897632 RMSD=6.289e-09 Dipole=-0.4861187,0.0408523,1.053375 Quadrupole=6.3163726,-0.9919675,-5.3244051,-3.5359183,-3.2732886,2.0565438 PG=C01[X(C17H13Cl3N4S1)] 0 1.552390052 -0.9033755714 3.7823045886 0 -3.2043623238 -1.0596126577 -3.842949232 0 2.9597498184 -4.7779263409 0.2472518121 0 -0.8978140701 2.6914356701 1.546218188 0 1.5813210756 2.3982432316 -0.4726836812 0 -0.1425438792 0.1489606084 1.502113548 0 1.7362516157 3.7390391385 -0.6327458756 0 1.3007712304 2.7486817282 -2.6146444071 0 1.6223147531 1.7756763476 0.8439553754 0 -2.5234134669 1.8106915708 1.4483013908 0 0.2342916505 1.345279029 1.3091665427 0 -2.7347262433 1.1085888433 0.1324613906 0 -2.8920582786 -0.279065245 0.0929044908 0 -2.7466874536 1.8217559857 -1.0714968945 0 0.6515151658 -0.966427553 1.2006154823 0 -3.0498551773 -0.9512197039 -1.1179661638 0 -2.8967434002 1.1683644025 -2.2911406897 0 1.3157589283 1.8275062117 -1.6634781574 0 1.4375685834 -1.6020853819 2.1714273979 0 0.5862901378 -1.5464410585 -0.0737548524 0 -3.039369761 -0.216356642 -2.2973522493 0 2.1475515036 -2.7653689444 1.8925373711 0 1.2883262206 -2.7069959201 -0.3753992918 0 2.0628332499 -3.3038085888 0.6142427716 0 1.5631752264 3.8982715241 -1.932755915 0 2.0418475857 2.5065403957 1.5359100768 0 2.2870378788 0.9129463146 0.8100025062 0 -3.2461181225 2.6166926984 1.5966783246 0 -2.5962905786 1.1212632813 2.2879408847 0 -2.8752767102 -0.8480403923 1.014704895 0 -2.6203067569 2.8989091722 -1.0639845722 0 -3.1623305161 -2.0279956062 -1.1393185323 0 -2.8963319095 1.7260616706 -3.2193287826 0 1.1453007205 0.7688585199 -1.7800912079 0 -0.0377886032 -1.079032177 -0.825198935 0 2.7546292364 -3.2326348834 2.6564460003 0 1.2284341422 -3.1391168555 -1.3661985086 0 1.6312990217 4.867628735 -2.4024316926