Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization imibenconazole_cis CONF36 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564800/Gau-7632.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564800/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF36 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 1.7269 1.7339 1.7309 1.8182 1.7502 1.3332 1.4412 1.3353 1.2592 1.3866 1.3075 1.3102 1.3474 1.5147 1.0892 1.0892 1.5004 1.0896 1.0922 1.3898 1.3909 1.3859 1.0822 1.3855 1.0833 1.3961 1.3932 1.3841 1.0815 1.3857 1.0816 1.0789 1.3863 1.3826 1.0814 1.3838 1.0812 1.3864 1.0811 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 100.97 120.3979 110.1302 129.3837 123.9329 102.4478 102.6358 109.5099 108.4615 109.0617 110.9945 110.9199 107.8294 113.0282 109.0597 103.921 111.5993 111.4702 107.3454 120.2747 113.2943 126.4184 120.3678 121.0256 118.6051 121.1674 119.8214 119.0062 121.055 120.1383 118.8022 121.4012 120.3241 118.0682 119.0393 120.1478 120.8049 119.1005 120.1919 120.7074 109.8294 123.1022 127.0675 119.3044 119.2064 121.489 121.2558 118.8819 119.8622 119.5097 119.4633 121.0265 118.8692 120.2062 120.9245 119.2874 119.8833 120.8293 119.2608 119.7106 121.0285 114.9551 121.7725 123.2724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63.0417 -61.7115 -175.9542 9.0045 -172.2038 177.2971 0.4023 -66.0543 172.6798 55.4939 110.1728 -11.0932 -128.279 -0.3534 179.9724 -176.8878 3.438 -175.3418 6.0374 79.8922 -105.431 -0.3333 179.6556 0.1351 179.7931 0.1324 -179.8563 -76.128 102.5752 43.5954 -137.7014 163.4495 -17.8473 -121.9679 57.5766 1.3931 -179.0624 121.4112 -59.0444 179.2909 0.1112 -0.2645 -179.4441 -178.9518 0.2693 0.6005 179.8216 -0.4518 -179.4239 178.7343 -0.2377 -0.2118 179.6277 -179.4431 0.3964 -5.7882 174.3597 179.4188 -0.4333 -174.687 5.2118 0.1643 -179.9368 -178.8981 0.8555 0.067 179.8206 179.2246 -0.529 -0.614 179.6323 -179.5421 0.289 0.3101 -179.8587 0.2191 -179.8014 -179.6788 0.3008 -179.7918 0.0891 0.3783 -179.7408 179.5305 -0.3499 -0.4489 179.6708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2756.7966024308 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= 1.07D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.11D-07 NBFU= 658 Berny optimization. local minimum Step number 105 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00190 0.00236 0.00458 0.00813 0.01028 0.01341 0.01540 0.01664 0.01783 0.01929 0.02099 0.02139 0.02160 0.02214 0.02231 0.02257 0.02270 0.02277 0.02293 0.02309 0.02324 0.02377 0.02473 0.02502 0.02663 0.02760 0.03598 0.03998 0.05137 0.05729 0.05945 0.06105 0.07287 0.08820 0.10257 0.11065 0.11460 0.12666 0.13577 0.14236 0.14903 0.15098 0.15553 0.15806 0.15931 0.15967 0.16003 0.16027 0.17213 0.17729 0.20395 0.20831 0.21809 0.22010 0.22530 0.22698 0.23295 0.23793 0.24324 0.24561 0.24881 0.25264 0.25548 0.25986 0.26080 0.27852 0.29001 0.30855 0.31364 0.31849 0.31922 0.33573 0.33746 0.34518 0.35189 0.35385 0.35552 0.35695 0.35786 0.35804 0.35847 0.35949 0.36022 0.36140 0.36334 0.36720 0.38708 0.41087 0.42447 0.43079 0.43796 0.44351 0.44864 0.46335 0.47113 0.47692 0.47804 0.48100 0.48389 0.48665 0.48805 0.51104 0.52682 0.58663 0.61299 0.63239 0.80148 -1.97242456e-06 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 3.32782 3.34231 3.33394 3.49263 3.35445 2.56963 2.74265 2.54552 2.39802 2.64814 2.49512 2.50043 2.57470 2.88068 2.06318 2.06015 2.84506 2.05807 2.06495 2.63978 2.64369 2.63313 2.04667 2.63003 2.05029 2.65413 2.64938 2.62524 2.04626 2.63026 2.04625 2.03928 2.63044 2.62397 2.04773 2.62400 2.04431 2.62998 2.04565 2.03977 1.76869 2.11084 1.91478 2.25736 2.15512 1.79087 1.79823 1.97146 1.88018 1.89893 1.90248 1.91245 1.89685 1.99160 1.88488 1.79253 1.95013 1.94405 1.89196 2.10307 1.99750 2.18192 2.10236 2.10816 2.07267 2.11300 2.08938 2.08071 2.11267 2.09213 2.07836 2.13951 2.08586 2.05367 2.07334 2.10457 2.10515 2.07310 2.10622 2.10387 1.91983 2.14249 2.22086 2.09457 2.06346 2.12515 2.12102 2.06649 2.09566 2.08214 2.07956 2.12149 2.07032 2.09965 2.11320 2.07696 2.10063 2.10558 2.07704 2.08707 2.11907 2.00107 2.12752 2.15459 1.16539 -1.01427 -3.01132 0.19074 -2.91265 3.12245 0.00044 -1.20290 2.97817 0.92482 1.91485 -0.18726 -2.24061 -0.00158 3.14054 -3.12145 0.02067 -3.06106 0.03807 1.33467 -1.90707 0.00083 3.13808 0.00193 -3.14022 -0.00175 -3.13892 -0.69246 2.48932 1.39686 -1.70454 -2.81256 0.36922 -2.02972 1.10813 0.11482 -3.03052 2.23371 -0.91163 3.13429 0.00704 -0.00364 -3.13089 -3.12941 0.00357 0.00851 3.14149 -0.00782 -3.13206 3.11950 -0.00474 -0.00176 3.13897 -3.13481 0.00592 -0.08703 3.05134 -3.13022 0.00815 -3.06654 0.08141 -0.02021 3.12774 -3.12554 0.01490 -0.00131 3.13914 3.13027 -0.01018 -0.01046 3.13227 -3.13977 -0.00217 0.00499 -3.14059 0.01877 -3.12836 -3.12929 0.00677 3.13971 -0.00675 0.00214 3.13887 3.13181 -0.00489 -0.00424 -3.14093 0.00003 0.00002 -0.00001 0.00007 0.00004 0.00002 0.00007 0.00003 -0.00014 -0.00014 0.00011 0.00011 0.00003 0.00003 0.00001 0.00004 0.00009 -0.00001 0.00001 -0.00000 0.00008 -0.00000 -0.00001 0.00000 -0.00005 -0.00007 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00006 -0.00001 -0.00000 -0.00004 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00008 -0.00002 0.00010 -0.00026 0.00003 -0.00001 -0.00001 0.00009 -0.00001 -0.00003 -0.00004 -0.00001 0.00015 -0.00008 -0.00001 -0.00008 0.00002 0.00001 0.00006 0.00006 -0.00012 -0.00013 0.00018 -0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00011 -0.00005 -0.00002 -0.00011 -0.00008 0.00003 0.00003 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 0.00004 0.00003 0.00005 -0.00005 0.00000 -0.00002 -0.00000 0.00005 -0.00001 -0.00009 -0.00006 -0.00000 0.00002 -0.00005 -0.00002 0.00005 0.00006 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00006 0.00002 -0.00003 -0.00006 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00004 0.00005 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00007 0.00000 -0.00004 0.00003 -0.00007 0.00005 0.00001 -0.00003 0.00007 0.00006 -0.00007 -0.00006 0.00003 0.00012 -0.00005 0.00004 -0.00010 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00000 0.00008 -0.00006 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00005 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0.00000 0.00002 -0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00005 0.00007 0.00021 0.00032 -0.00013 0.00006 0.00011 0.00017 0.00006 -0.00013 -0.00007 -0.00018 0.00004 -0.00007 0.00026 0.00015 0.00009 -0.00002 -0.00002 0.00008 -0.00015 -0.00000 -0.00012 -0.00001 0.00017 0.00002 -0.00004 0.00007 -0.00002 0.00009 -0.00005 0.00005 -0.00013 -0.00006 -0.00019 -0.00012 -0.00026 -0.00019 0.00014 0.00012 0.00007 0.00005 -0.00015 -0.00012 -0.00008 -0.00005 0.00001 -0.00006 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00017 0.00005 0.00007 -0.00005 -0.00006 -0.00003 0.00003 0.00006 -0.00008 -0.00008 -0.00002 -0.00002 0.00007 0.00007 0.00008 0.00007 -0.00008 -0.00006 0.00004 0.00006 -0.00000 0.00004 -0.00004 0.00001 -0.00004 -0.00001 -0.00006 -0.00003 0.00003 -0.00000 -0.00002 -0.00005 3.32784 3.34231 3.33395 3.49260 3.35443 2.56963 2.74271 2.54554 2.39799 2.64809 2.49513 2.50044 2.57470 2.88071 2.06315 2.06019 2.84510 2.05806 2.06495 2.63978 2.64370 2.63314 2.04667 2.63002 2.05028 2.65412 2.64941 2.62525 2.04626 2.63027 2.04625 2.03928 2.63044 2.62397 2.04774 2.62401 2.04430 2.62999 2.04566 2.03977 1.76862 2.11085 1.91474 2.25740 2.15505 1.79092 1.79824 1.97143 1.88025 1.89899 1.90241 1.91240 1.89688 1.99172 1.88483 1.79258 1.95003 1.94406 1.89194 2.10308 1.99752 2.18188 2.10234 2.10818 2.07266 2.11301 2.08938 2.08071 2.11266 2.09213 2.07836 2.13949 2.08589 2.05366 2.07334 2.10458 2.10513 2.07312 2.10624 2.10383 1.91985 2.14248 2.22086 2.09465 2.06340 2.12513 2.12104 2.06647 2.09566 2.08215 2.07955 2.12148 2.07036 2.09961 2.11321 2.07695 2.10065 2.10557 2.07704 2.08709 2.11905 2.00104 2.12754 2.15460 1.16536 -1.01422 -3.01125 0.19095 -2.91233 3.12231 0.00051 -1.20279 2.97834 0.92488 1.91472 -0.18734 -2.24080 -0.00154 3.14047 -3.12119 0.02082 -3.06097 0.03805 1.33465 -1.90699 0.00068 3.13807 0.00181 -3.14022 -0.00158 -3.13890 -0.69251 2.48939 1.39684 -1.70445 -2.81262 0.36928 -2.02985 1.10807 0.11463 -3.03063 2.23345 -0.91182 3.13443 0.00716 -0.00356 -3.13084 -3.12956 0.00346 0.00843 3.14144 -0.00782 -3.13212 3.11953 -0.00477 -0.00175 3.13898 -3.13483 0.00590 -0.08686 3.05139 -3.13015 0.00810 -3.06660 0.08138 -0.02018 3.12781 -3.12563 0.01482 -0.00133 3.13912 3.13034 -0.01011 -0.01039 3.13235 -3.13985 -0.00223 0.00503 -3.14053 0.01877 -3.12831 -3.12932 0.00678 3.13967 -0.00676 0.00208 3.13884 3.13183 -0.00490 -0.00426 -3.14099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000047 0.000783 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.856761e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 1.761 1.7687 1.7642 1.8482 1.7751 1.3598 1.4513 1.347 1.269 1.4013 1.3204 1.3232 1.3625 1.5244 1.0918 1.0902 1.5055 1.0891 1.0927 1.3969 1.399 1.3934 1.0831 1.3918 1.085 1.4045 1.402 1.3892 1.0828 1.3919 1.0828 1.0791 1.392 1.3885 1.0836 1.3886 1.0818 1.3917 1.0825 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 38 101.3386 120.9425 109.7087 129.3374 123.4791 102.6094 103.0308 112.9563 107.7262 108.8007 109.0042 109.5756 108.6815 114.1104 107.9956 102.7047 111.734 111.386 108.4011 120.4971 114.4481 125.0147 120.4562 120.7885 118.755 121.0663 119.7126 119.2161 121.0469 119.87 119.0814 122.5848 119.5109 117.6664 118.7936 120.5828 120.616 118.7801 120.6773 120.5426 109.9982 122.7557 127.2461 120.0103 118.2274 121.7621 121.5256 118.4011 120.0723 119.2976 119.1498 121.5525 118.6207 120.3011 121.0777 119.0011 120.357 120.6411 119.0053 119.5804 121.4137 114.6529 121.8977 123.4489 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 66.7718 -58.1134 -172.5362 10.9284 -166.8827 178.903 0.0253 -68.9211 170.6368 52.9884 109.7128 -10.7293 -128.3777 -0.0903 179.9398 -178.8457 1.1844 -175.3858 2.1811 76.4711 -109.2669 0.0475 179.7986 0.1105 -179.9213 -0.1003 -179.8471 -39.6753 142.6276 80.0341 -97.663 -161.148 21.1549 -116.2946 63.491 6.5785 -173.6359 127.9821 -52.2323 179.5815 0.4033 -0.2083 -179.3866 -179.3017 0.2047 0.4874 179.9939 -0.4483 -179.454 178.734 -0.2717 -0.1009 179.8496 -179.6111 0.3393 -4.9863 174.8289 -179.3485 0.4667 -175.6998 4.6645 -1.1579 179.2064 -179.0805 0.854 -0.0751 179.8593 179.3512 -0.5834 -0.5994 179.4661 -179.8956 -0.1242 0.286 -179.9426 1.0755 -179.2416 -179.2948 0.3881 179.8924 -0.3866 0.1228 179.8438 179.4392 -0.2802 -0.2428 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0503580882 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 4.520372 0.000000 5.373645 8.466276 0.000000 4.495173 6.913186 8.433601 0.000000 5.006069 8.946250 7.295876 3.257125 0.000000 2.984340 6.185159 5.897451 2.621231 3.316471 0.000000 5.526287 9.502238 6.810202 4.006674 1.333180 3.467045 0.000000 7.170114 11.000146 8.944853 4.654170 2.164811 5.237051 2.238639 0.000000 3.627853 7.593393 6.718423 2.730278 1.441231 2.478841 2.408111 3.572164 0.000000 4.700676 6.011021 8.565159 1.818207 4.800400 2.827156 5.252898 6.215211 4.160143 0.000000 3.314340 6.688024 6.739770 1.750203 2.414487 1.259182 2.983521 4.361666 1.514738 2.753218 0.000000 3.881868 4.510875 8.155912 2.773320 5.539814 2.984115 6.057212 7.254086 4.558717 1.500376 3.194596 0.000000 3.765193 3.984245 7.408151 3.854227 6.167784 3.076492 6.464020 7.979237 5.160844 2.508156 3.768978 1.389757 0.000000 3.903559 3.985246 8.802706 3.264665 6.040458 3.890828 6.789473 7.792790 4.913498 2.517292 3.825124 1.390851 2.390975 0.000000 2.700275 6.357555 4.514591 3.946540 3.757827 1.386612 3.655231 5.724357 2.935935 4.157106 2.336138 4.058135 3.785630 4.872076 0.000000 3.683286 2.699327 7.360732 4.989084 7.139898 4.022446 7.483768 9.081194 5.977985 3.789851 4.747489 2.417764 1.385855 2.773120 4.403807 0.000000 3.818689 2.700087 8.768232 4.542141 7.024248 4.675371 7.764175 8.912109 5.758354 3.794978 4.787777 2.417107 2.771199 1.385543 5.368698 2.411038 0.000000 6.133920 9.925012 8.563770 3.743780 1.335289 4.498704 2.187621 1.310158 2.510443 5.447785 3.453759 6.345827 7.152818 6.732308 5.074197 8.176316 7.803324 0.000000 1.726931 5.668984 3.978109 4.734945 4.575279 2.426738 4.678320 6.663711 3.484907 4.928683 3.163783 4.436188 4.055921 4.943728 1.396102 4.242697 5.098595 5.868858 0.000000 3.984110 7.490957 3.983677 4.877534 4.134988 2.411272 3.562562 5.786402 3.751439 5.052896 3.317602 5.158707 4.749985 6.128609 1.393155 5.414418 6.661616 5.433239 2.391714 0.000000 3.695474 1.733926 8.065821 5.254178 7.508806 4.714953 8.062741 9.489185 6.228070 4.277304 5.169514 2.777045 2.387130 2.389053 5.147433 1.384070 1.385743 8.452178 4.758851 6.330005 0.000000 2.690834 6.270321 2.692980 6.095653 5.535835 3.696466 5.454493 7.526341 4.586531 6.260300 4.468051 5.718656 5.153579 6.210773 2.427526 5.130040 6.193426 6.838532 1.386319 2.776150 5.665397 0.000000 4.494777 7.968067 2.701240 6.202487 5.166903 3.680530 4.517388 6.747626 4.786347 6.355549 4.572763 6.297297 5.718610 7.194308 2.418951 6.141487 7.540494 6.457752 2.767884 1.382608 7.046109 2.411398 0.000000 3.973291 7.411295 1.730860 6.708492 5.777620 4.167244 5.372704 7.551515 5.127612 6.859900 5.027314 6.521995 5.877996 7.217013 2.783747 6.005712 7.325988 7.087037 2.385193 2.389391 6.745139 1.383781 1.386417 0.000000 6.786996 10.703683 7.912465 4.720098 2.058705 4.656018 1.307461 1.347408 3.441168 6.051953 4.063284 7.038039 7.547433 7.759506 4.942623 8.643454 8.826375 2.074696 5.985371 4.745221 9.213946 6.729915 5.638036 6.565456 0.000000 3.806172 7.569505 7.491600 2.827621 2.063446 3.259000 3.286608 3.898320 1.089235 4.409630 2.159424 4.720255 5.513225 4.773855 3.811744 6.240890 5.586971 2.640966 4.110973 4.768987 6.256456 5.228232 5.757153 5.943814 4.110124 0.000000 3.196498 7.525020 5.796046 3.673284 2.070974 2.669860 2.673847 4.161612 1.089229 4.881668 2.158491 5.045694 5.415937 5.387965 2.578184 6.057080 6.025638 3.230067 2.844144 3.337570 6.322289 3.746657 4.128889 4.291598 3.827200 1.760506 0.000000 5.044025 6.487520 8.225112 2.405613 4.865349 2.693099 5.036025 6.179564 4.406370 1.089596 2.936173 2.154514 2.610831 3.423046 3.931329 3.995193 4.571218 5.599007 4.907860 4.566840 4.783198 6.149222 5.874861 6.545236 5.818249 4.887622 5.052764 0.000000 5.670010 6.504716 9.654034 2.335472 5.491232 3.896765 5.997733 6.658331 4.975219 1.092242 3.679389 2.154938 3.242786 2.838356 5.241939 4.443162 4.155244 5.932207 6.007381 6.098932 4.795311 7.345011 7.417071 7.950007 6.641499 5.092529 5.796181 1.757789 0.000000 4.252485 4.831160 7.087206 4.098882 6.144854 2.958764 6.219294 7.853298 5.310709 2.709867 3.865888 2.144365 1.082158 3.375366 3.571542 2.132157 3.853259 7.177535 4.095592 4.256154 3.364356 5.094905 5.224579 5.574897 7.274914 5.848087 5.539722 2.352781 3.483681 0.000000 4.475508 4.830624 9.527370 3.056661 5.922604 4.354959 6.819498 7.518880 4.881414 2.730491 3.971540 2.149689 3.378392 1.083342 5.445572 3.856377 2.130657 6.416911 5.579736 6.710461 3.365987 6.893885 7.840930 7.908004 7.671614 4.546485 5.498736 3.786737 2.785194 4.278999 0.000000 4.127204 2.851624 7.010218 5.878769 7.790448 4.548488 7.994925 9.745992 6.658726 4.651211 5.451793 3.395012 2.143756 3.854582 4.667901 1.081490 3.393104 8.905260 4.425519 5.492914 2.149046 5.061852 6.025110 5.821412 9.186791 7.024189 6.614236 4.663521 5.333938 2.453784 4.937840 0.000000 4.347727 2.850542 9.467847 5.198632 7.607863 5.554146 8.463641 9.470559 6.312124 4.660265 5.519934 3.395302 3.852830 2.144061 6.215712 3.392325 1.081635 8.295170 5.820861 7.552937 2.149657 6.865108 8.393295 8.080696 9.497385 5.972363 6.570574 5.526573 4.903965 4.934884 2.451486 4.288924 0.000000 6.306522 9.916742 9.265369 3.796965 2.126131 4.996044 3.213461 2.141122 2.847373 5.598948 3.816259 6.439006 7.393823 6.615575 5.676098 8.364266 7.674392 1.078857 6.327809 6.227102 8.473107 7.362199 7.267686 7.772844 3.133564 2.539903 3.637562 5.940058 5.969479 7.561932 6.146292 9.178329 8.041433 0.000000 4.836470 8.172054 4.838838 4.767543 3.998966 2.629280 3.197330 5.351298 3.940307 4.934330 3.416711 5.326659 5.014041 6.426041 2.136762 5.883575 7.130771 5.193599 3.371117 1.081427 6.877683 3.857573 2.137767 3.371360 4.222031 5.011652 3.765743 4.288444 5.899283 4.381602 6.941613 6.006518 8.064291 6.077436 0.000000 2.831545 6.074494 2.845711 6.817356 6.328786 4.567677 6.367226 8.354342 5.279941 6.973466 5.251924 6.260557 5.678870 6.563188 3.404169 5.411525 6.334259 7.589677 2.144563 3.857354 5.754508 1.081216 3.394062 2.149805 7.635751 5.765457 4.393741 6.967480 8.036257 5.758137 7.252123 5.291181 6.882283 8.019880 4.938772 0.000000 5.575861 8.940594 2.856790 6.988506 5.747840 4.546246 4.890914 7.073064 5.587553 7.127189 5.411368 7.182900 6.573035 8.158706 3.394269 7.042228 8.548071 6.971875 3.848979 2.137732 8.022968 3.392926 1.081115 2.151106 5.855224 6.602406 4.966522 6.534807 8.155339 5.963245 8.800869 6.857078 9.427896 7.865971 2.459722 4.290824 0.000000 7.595450 11.490972 8.106602 5.595646 3.098913 5.342436 2.087939 2.138952 4.424837 6.769572 4.923665 7.798746 8.204398 8.625073 5.515487 9.324516 9.695586 3.116081 6.619490 5.058594 9.999881 7.240235 5.827288 6.878760 1.079038 5.160551 4.709150 6.394424 7.346039 7.811848 8.592053 9.790911 10.418385 4.146429 4.395730 8.186766 5.845989 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1834367 0.1369913 0.0871488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.939107 0.000000 5.422449 9.075211 0.000000 4.577562 7.005941 8.521343 0.000000 4.924279 8.912846 7.885521 3.009024 0.000000 3.061613 6.466241 5.958869 2.654731 3.608063 0.000000 5.924328 9.916370 8.134853 3.557635 1.359788 4.043002 0.000000 6.939025 10.595121 9.932680 4.308558 2.187319 5.670501 2.258413 0.000000 3.513525 7.723968 6.716100 2.777507 1.451350 2.480718 2.446411 3.604549 0.000000 4.828708 6.057495 8.691783 1.848222 4.757101 2.886272 5.185354 6.136749 4.216308 0.000000 3.353380 6.890238 6.796838 1.775096 2.481131 1.268978 3.112616 4.477462 1.524392 2.803021 0.000000 4.105364 4.552070 8.403154 2.820622 5.479811 3.143969 6.158386 7.034141 4.632983 1.505538 3.307510 0.000000 3.849692 4.024591 7.588186 3.861117 6.202596 3.151217 6.825976 7.989806 5.134935 2.519928 3.793719 1.396910 0.000000 4.334693 4.023525 9.216769 3.367598 5.882179 4.163219 6.761187 7.233517 5.105363 2.525868 4.053249 1.398979 2.405980 0.000000 2.747341 6.731400 4.560782 3.991232 4.199915 1.401337 4.599435 6.371906 2.918128 4.230449 2.352860 4.239995 3.885228 5.191086 0.000000 3.846692 2.731823 7.667236 5.015332 7.163435 4.162721 7.923872 8.989608 5.979696 3.807322 4.820018 2.429348 1.393391 2.789138 4.591952 0.000000 4.330955 2.731987 9.290964 4.639438 6.880549 4.975722 7.863200 8.314059 5.949021 3.809946 5.024323 2.429491 2.788969 1.391750 5.744187 2.427113 0.000000 5.682255 9.387760 9.042604 3.560251 1.347031 4.751735 2.213354 1.323171 2.529707 5.401699 3.528582 6.091668 6.997900 6.226473 5.421128 7.895592 7.209664 0.000000 1.761005 6.133852 4.014609 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3.410955 2.156243 3.871951 4.793490 1.082834 3.407279 8.697146 4.555015 5.648480 2.152829 5.235452 6.225218 6.026593 9.672710 6.511833 6.838732 4.696526 5.393175 2.473000 4.956879 0.000000 4.948259 2.869720 10.082930 5.322553 7.418919 5.893362 8.485748 8.686467 6.567521 4.680426 5.803971 3.412091 3.871787 2.155752 6.644977 3.406350 1.082829 7.577057 6.364875 7.961271 2.154447 7.455981 8.870704 8.631905 9.134699 6.015599 7.318688 5.546164 4.875907 4.954754 2.471625 4.298891 0.000000 5.462642 8.949643 9.295435 3.809403 2.133550 5.074795 3.239678 2.154936 2.859068 5.577606 3.853983 6.046633 6.994426 5.948325 5.731715 7.747083 6.803727 1.079139 5.983871 6.661648 7.640358 7.055571 7.632933 7.794835 3.161468 2.538479 3.656493 6.179724 5.955719 7.352514 5.479056 8.586092 7.037741 0.000000 4.887628 8.491167 4.880684 4.811752 4.853853 2.622719 4.625467 6.791207 4.049548 4.972762 3.457340 5.456061 5.098874 6.656843 2.141260 6.045205 7.414267 6.195064 3.380774 1.083614 7.126815 3.872387 2.147140 3.381778 5.909561 4.901579 3.534780 4.270795 5.905378 4.344032 7.184298 6.141232 8.392713 6.816112 0.000000 2.838684 6.670418 2.869451 6.876956 6.552465 4.608299 7.244539 8.648180 5.180101 7.081166 5.270074 6.486274 5.807619 6.983549 3.419950 5.667514 6.872682 7.517306 2.151137 3.870613 6.224510 1.081801 3.407593 2.156204 8.438246 5.014109 4.586329 7.001558 8.158923 5.701342 7.710278 5.457219 7.527526 7.486755 4.954148 0.000000 5.624221 9.402088 2.878209 7.049866 6.584632 4.569271 6.433608 8.553857 5.652425 7.203988 5.456989 7.368451 6.711874 8.472967 3.413956 7.284929 8.943340 7.900325 3.863446 2.149233 8.385520 3.404848 1.082513 2.155086 7.702849 6.293408 4.796398 6.552540 8.207779 5.962030 9.129525 7.068789 9.886887 8.436377 2.478634 4.301979 0.000000 7.980942 11.791034 10.008479 5.043522 3.133409 6.036379 2.101100 2.154683 4.472123 6.662589 5.082125 7.822601 8.637527 8.348134 6.658762 9.806009 9.545713 3.143786 7.580324 6.814148 10.196650 8.498621 7.803304 8.580389 1.079401 5.193674 4.734818 6.693332 6.900389 8.505428 7.980354 10.516932 10.090512 4.174517 6.374958 9.296933 8.148519 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1540590 0.1373415 0.0826329 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= 668 668 668 668 668 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 2683.0648864132 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 -0.0467383001 PCM SMD-Coulomb. Total charges None 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 2730.3814936093 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 -0.0494668908 PCM SMD-Coulomb. Total charges None 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 2696.7602327732 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 -0.0480032816 PCM SMD-Coulomb. Total charges None 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 2692.8596170949 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 -0.0477758496 PCM SMD-Coulomb. Total charges None 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 2691.3248007173 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 -0.0477170884 PCM SMD-Coulomb. Total charges None 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 2696.7112781770 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 -0.0481766062 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.0520589288 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 -0.0481055316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2693.5755600213 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 -0.0478902540 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.3463267307 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 -0.0481371383 PCM SMD-Coulomb. Total charges None 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 2703.7811207896 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 -0.0486119040 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.6790975888 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 -0.0485331218 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.1359777729 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 -0.0485047759 PCM SMD-Coulomb. Total charges None 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 2700.8134500593 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 -0.0484161755 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.6599566527 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 -0.0484772681 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.0831875817 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 -0.0485259663 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.0805797527 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 -0.0484396550 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.8364402333 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 -0.0484973355 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.7547456080 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 -0.0485608849 PCM SMD-Coulomb. Total charges None 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 2698.4524350198 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 -0.0482698399 PCM SMD-Coulomb. Total charges None 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 2700.6566206054 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 -0.0484119338 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.7906320303 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 -0.0485639675 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.4870239609 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 -0.0482246412 PCM SMD-Coulomb. Total charges None 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 2699.8889248252 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 -0.0483666133 PCM SMD-Coulomb. Total charges None 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 2700.4728399363 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 -0.0484010866 PCM SMD-Coulomb. Total charges None 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 2700.5962450010 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 -0.0484083704 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.8706630781 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 -0.0484883714 PCM SMD-Coulomb. Total charges None 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 2704.0767289126 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 -0.0486877712 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.1958492878 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 -0.0484552323 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.3257005667 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 -0.0484639037 PCM SMD-Coulomb. Total charges None 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 2688.0462194622 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 -0.0477341682 PCM SMD-Coulomb. Total charges None 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 2681.5584997034 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 -0.0470089738 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2693.4406151170 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 -0.0475603906 PCM SMD-Coulomb. Total charges None 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 2700.5207984864 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 -0.0483994303 PCM SMD-Coulomb. Total charges None 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 2700.4314190409 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 -0.0484121502 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2679.9499751007 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 -0.0473448227 PCM SMD-Coulomb. Total charges None 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 2699.5631528178 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 -0.0483727645 PCM SMD-Coulomb. Total charges None 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 2700.4192970841 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 -0.0484092950 PCM SMD-Coulomb. Total charges None 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 2699.3885641665 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 -0.0483717300 PCM SMD-Coulomb. Total charges None 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 2698.6018056222 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 -0.0482982688 PCM SMD-Coulomb. Total charges None 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 2699.6222152954 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 -0.0483616390 PCM SMD-Coulomb. Total charges None 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 2699.3869543430 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 -0.0483442513 PCM SMD-Coulomb. Total charges None 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 2696.1774722793 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 -0.0483515848 PCM SMD-Coulomb. Total charges None 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 2711.0336686189 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 -0.0491642470 PCM SMD-Coulomb. Total charges None 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 2714.6172202111 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 -0.0491585779 PCM SMD-Coulomb. Total charges None 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 2699.4776252346 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 -0.0483490889 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.1234728306 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 -0.0481066108 PCM SMD-Coulomb. Total charges None 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 2696.5524936183 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 -0.0481999856 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2694.6502696772 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 -0.0480689559 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.6773252970 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 -0.0481396871 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.7693777331 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 -0.0481460284 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.6781536568 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 -0.0481397442 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.6784501977 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 -0.0481397646 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.6785053208 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 -0.0481397684 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.7693557389 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 -0.0481460268 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.6788105738 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 -0.0481397894 PCM SMD-Coulomb. Total charges None 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 2700.5581062786 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 -0.0484149648 PCM SMD-Coulomb. Total charges None 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 2698.2844211027 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 -0.0482627234 PCM SMD-Coulomb. Total charges None 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 2696.1152149199 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 -0.0481629108 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.7280804061 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 -0.0482480034 PCM SMD-Coulomb. Total charges None 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 2699.3534870293 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 -0.0483349733 PCM SMD-Coulomb. Total charges None 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 2698.7110219253 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 -0.0482988423 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.4761269978 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 -0.0482335485 PCM SMD-Coulomb. Total charges None 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 2716.5229788024 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 -0.0492951455 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.8910410433 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 -0.0484703030 PCM SMD-Coulomb. Total charges None 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 2698.8570033072 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 -0.0483066418 PCM SMD-Coulomb. Total charges None 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 2698.7310452228 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 -0.0482999562 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.9806793448 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 -0.0481484793 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.0682653402 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 -0.0515375667 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2686.5751676195 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 -0.0476180230 PCM SMD-Coulomb. Total charges None 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 2699.3289079218 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 -0.0483406418 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.9576123005 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 -0.0482674137 PCM SMD-Coulomb. Total charges None 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 2698.8114255685 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 -0.0483164137 PCM SMD-Coulomb. Total charges None 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 2698.2500537439 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 -0.0483005514 PCM SMD-Coulomb. Total charges None 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 2698.5447578744 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 -0.0483019386 PCM SMD-Coulomb. Total charges None 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 2698.2575101960 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 -0.0482943429 PCM SMD-Coulomb. Total charges None 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 2684.5654910749 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 -0.0475591450 PCM SMD-Coulomb. Total charges None 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 2696.5897369380 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 -0.0481990929 PCM SMD-Coulomb. Total charges None 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 2698.0453355681 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 -0.0482793380 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.9843596564 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 -0.0482700055 PCM SMD-Coulomb. Total charges None 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 2698.3634032313 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 -0.0482876255 PCM SMD-Coulomb. Total charges None 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 2698.7081024819 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 -0.0483097724 PCM SMD-Coulomb. Total charges None 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 2698.3109779551 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 -0.0482824861 PCM SMD-Coulomb. Total charges None 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 2699.6724110193 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 -0.0483642817 PCM SMD-Coulomb. Total charges None 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 2698.0276303842 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 -0.0482761866 PCM SMD-Coulomb. Total charges None 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 2698.5423028422 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 -0.0483012678 PCM SMD-Coulomb. Total charges None 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 2698.6795427845 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 -0.0483075224 PCM SMD-Coulomb. Total charges None 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 2698.1396889254 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 -0.0482870073 PCM SMD-Coulomb. Total charges None 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 2698.5339251024 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 -0.0483009246 PCM SMD-Coulomb. Total charges None 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 2699.3766832745 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 -0.0483708713 PCM SMD-Coulomb. Total charges None 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 2698.8320968123 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 -0.0483217915 PCM SMD-Coulomb. Total charges None 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 2698.7381745732 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 -0.0483127299 PCM SMD-Coulomb. Total charges None 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 2698.5282963443 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 -0.0482982249 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.2383808129 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 -0.0482357259 PCM SMD-Coulomb. Total charges None 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 2698.1579162471 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 -0.0482825303 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.7558458869 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 -0.0482553575 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.3478363754 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 -0.0482309050 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2693.0967329261 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 -0.0479266051 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.4227643316 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 -0.0482317307 PCM SMD-Coulomb. Total charges None 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 2698.1556406603 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 -0.0482792436 PCM SMD-Coulomb. Total charges None 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 2698.3656040490 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 -0.0482924540 PCM SMD-Coulomb. Total charges None 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 2698.5156977678 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 -0.0482977783 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.9779735447 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 -0.0482673122 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.5266952215 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 -0.0482336393 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.3125549945 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 -0.0482223350 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.19D-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= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19595651589 -2653.39802965912 -0.202073143229 -2653.73025256105 -0.332222901935 -2653.76880712419 -0.038554563143 -2653.80067762044 -0.031870496245 -2653.80136790257 -0.000690282127 -2653.80149847840 -0.000130575832 -2653.80150799495 -0.000009516547 -2653.80150884805 -0.000000853101 -2653.80150907605 -0.000000228001 -2653.80150908359 -0.000000007547 -2653.80150908531 -0.000000001715 -2653.80150908571 -0.000000000402 -2653.80150908577 -0.000000000063 -2653.80150908578 -0.000000000002 -2653.80150908551 0.000000000268 -2653.80150909 16 2.647038373998e+03 -1.177539109386e+04 3.717813575972e+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. -1.18455479e-01 -1.18041660e+00 -6.57816287e-02 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 0.011696666 -0.000004099 0.010432070 0.007408076 0.012559349 0.003811733 -0.007571040 0.013400283 -0.000442137 0.000864693 -0.011674372 0.004392277 0.007549885 0.003256603 0.008645797 0.002721101 0.001433054 -0.008251983 -0.005011651 0.012712915 -0.012509375 -0.008180538 -0.013201205 0.001523999 0.002848374 0.005741153 0.006612431 0.003542901 -0.001341117 -0.006736132 -0.000822077 -0.002443669 0.004078637 0.000752578 -0.001554054 -0.001898102 -0.002065494 0.000366862 -0.004588297 0.001404761 -0.003507081 0.003083099 -0.002431225 0.000888926 -0.000712495 -0.000780121 0.003402436 -0.003962942 0.002854783 -0.001150430 0.004358791 0.009099558 -0.005647921 0.012819069 -0.005143492 0.002407048 -0.003769311 -0.001873643 -0.001827681 -0.004332378 -0.003636356 -0.005925702 -0.001774042 0.001380356 0.003892424 0.002962483 -0.003793349 -0.001060941 -0.003238758 0.003877211 -0.006672768 0.000326635 -0.013892499 -0.004815220 -0.010906073 0.000213521 -0.000945093 0.000558491 -0.000315988 0.000752482 -0.001268155 -0.000860829 0.000510329 0.000260177 0.000596377 -0.000803643 0.000884394 -0.000893924 -0.000213590 -0.000634140 -0.000040472 -0.000939073 0.000398398 0.000262146 0.001258610 -0.000166081 0.000801103 0.000610452 0.000795051 0.000578243 0.000373167 0.000021667 0.000123135 -0.001070243 -0.000388740 0.000229875 0.000491996 0.000452556 -0.001052382 0.000746077 -0.000507916 -0.000440259 -0.000006264 -0.000330698 0.013892499 0.004978699 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80797019265 -2653.80803220035 -0.000062007703 -2653.80803208816 0.000000112186 -2653.80803284661 -0.000000758448 -2653.80803288985 -0.000000043242 -2653.80803289744 -0.000000007591 -2653.80803289890 -0.000000001455 -2653.80803289923 -0.000000000332 -2653.80803289888 0.000000000353 -2653.80803289893 -0.000000000055 -2653.80803289869 0.000000000246 -2653.80803290 11 2.646227707445e+03 -1.165530630913e+04 3.658014102675e+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) PT1092271S Fri Jul 23 16:26:51 2021 -6.09527294e-02 -2.19347542e-01 4.34359375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8080329 2.113E-9 4.122E-5 -4.3731449,-10.5192976,14.8924425,-12.7809315,1.9077034,3.1474071 C01 [X(C17H13Cl3N4S1)] 0.1724872 -0.2292547 -0.3977274 0.000059365 0.000023391 -0.000003698 0.000008532 0.000015966 0.000001636 0.000026966 -0.000000821 0.000006375 -0.000032508 -0.000012458 0.000021331 -0.000015376 0.000002715 -0.000002743 -0.000038057 0.000025081 0.000028622 0.000113061 0.000064972 -0.000091623 0.000004500 -0.000121327 -0.000007724 -0.000034690 -0.000021323 0.000087508 0.000032363 -0.000067374 -0.000032488 -0.000049638 0.000109496 -0.000108987 -0.000032700 0.000026043 -0.000013111 -0.000001355 -0.000013633 0.000001735 0.000040447 0.000003648 0.000043367 0.000120478 -0.000035523 0.000101432 -0.000011459 0.000014505 0.000012866 -0.000005137 -0.000044161 -0.000009161 -0.000019607 0.000069971 0.000031488 -0.000118029 -0.000043072 -0.000013251 -0.000017494 -0.000007155 -0.000015088 0.000003427 0.000008626 -0.000011763 -0.000005240 -0.000036097 0.000000502 -0.000006260 -0.000006083 0.000005840 0.000030519 -0.000005390 -0.000002667 -0.000147235 -0.000055180 0.000047351 0.000037402 0.000049044 -0.000022554 -0.000000127 0.000047608 -0.000024392 -0.000016743 -0.000000357 0.000020625 0.000006124 -0.000005922 -0.000026733 0.000016562 -0.000006746 0.000004929 0.000033188 0.000052926 -0.000004725 0.000005931 -0.000011059 -0.000005065 0.000003914 0.000006997 0.000008286 0.000012865 -0.000015262 -0.000014747 0.000005198 0.000004086 0.000002627 -0.000005324 -0.000013793 -0.000016254 -0.000008342 -0.000001956 0.000000849 0.000004477 -0.000000383 -0.000000597 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization imibenconazole_cis CONF36 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF36 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF36/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 1.761 1.7687 1.7642 1.8482 1.7751 1.3598 1.4513 1.347 1.269 1.4013 1.3204 1.3232 1.3625 1.5244 1.0918 1.0902 1.5055 1.0891 1.0927 1.3969 1.399 1.3934 1.0831 1.3918 1.085 1.4045 1.402 1.3892 1.0828 1.3919 1.0828 1.0791 1.392 1.3885 1.0836 1.3886 1.0818 1.3917 1.0825 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 101.3386 120.9425 109.7087 129.3374 123.4791 102.6094 103.0308 112.9563 107.7262 108.8007 109.0042 109.5756 108.6815 114.1104 107.9956 102.7047 111.734 111.386 108.4011 120.4971 114.4481 125.0147 120.4562 120.7885 118.755 121.0663 119.7126 119.2161 121.0469 119.87 119.0814 122.5848 119.5109 117.6664 118.7936 120.5828 120.616 118.7801 120.6773 120.5426 109.9982 122.7557 127.2461 120.0103 118.2274 121.7621 121.5256 118.4011 120.0723 119.2976 119.1498 121.5525 118.6207 120.3011 121.0777 119.0011 120.357 120.6411 119.0053 119.5804 121.4137 114.6529 121.8977 123.4489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 66.7718 -58.1134 -172.5362 10.9284 -166.8827 178.903 0.0253 -68.9211 170.6368 52.9884 109.7128 -10.7293 -128.3777 -0.0903 179.9398 -178.8457 1.1844 -175.3858 2.1811 76.4711 -109.2669 0.0475 179.7986 0.1105 -179.9213 -0.1003 -179.8471 -39.6753 142.6276 80.0341 -97.663 -161.148 21.1549 -116.2946 63.491 6.5785 -173.6359 127.9821 -52.2323 179.5815 0.4033 -0.2083 -179.3866 -179.3017 0.2047 0.4874 179.9939 -0.4483 -179.454 178.734 -0.2717 -0.1009 179.8496 -179.6111 0.3393 -4.9863 174.8289 -179.3485 0.4667 -175.6998 4.6645 -1.1579 179.2064 -179.0805 0.854 -0.0751 179.8593 179.3512 -0.5834 -0.5994 179.4661 -179.8956 -0.1242 0.286 -179.9426 1.0755 -179.2416 -179.2948 0.3881 179.8924 -0.3866 0.1228 179.8438 179.4392 -0.2802 -0.2428 -179.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00281 0.00303 0.00399 0.00547 0.00820 0.00984 0.01455 0.01645 0.01686 0.01709 0.01728 0.01792 0.02033 0.02127 0.02194 0.02341 0.02386 0.02446 0.02531 0.02561 0.02689 0.02821 0.02824 0.02854 0.02909 0.03027 0.03292 0.03694 0.04875 0.05031 0.05357 0.05782 0.05807 0.06764 0.07293 0.09016 0.09176 0.10890 0.11166 0.11172 0.11444 0.11618 0.11695 0.11796 0.12135 0.12388 0.12524 0.13294 0.14638 0.15142 0.15343 0.15559 0.16311 0.16816 0.17157 0.17986 0.18349 0.18957 0.19258 0.19318 0.19518 0.20378 0.20641 0.21716 0.22655 0.23219 0.23469 0.24891 0.25011 0.25254 0.25387 0.29130 0.29583 0.30554 0.31552 0.33419 0.33641 0.33698 0.34036 0.34547 0.34849 0.35470 0.35788 0.35898 0.36003 0.36111 0.36174 0.36357 0.36929 0.37124 0.37178 0.37894 0.40221 0.40998 0.41795 0.41914 0.44276 0.44706 0.45529 0.46260 0.46293 0.46580 0.47949 0.49825 0.50488 0.50781 0.55444 0.73261 Angle between quadratic step and forces= 72.25 degrees. 1 2 3 0.02301716 0.00015027 0.00000001 0.00007553 0.00000016 0.00000016 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 3.32782 3.34231 3.33394 3.49263 3.35445 2.56963 2.74265 2.54552 2.39802 2.64814 2.49512 2.50043 2.57470 2.88068 2.06318 2.06015 2.84506 2.05807 2.06495 2.63978 2.64369 2.63313 2.04667 2.63003 2.05029 2.65413 2.64938 2.62524 2.04626 2.63026 2.04625 2.03928 2.63044 2.62397 2.04773 2.62400 2.04431 2.62998 2.04565 2.03977 1.76869 2.11084 1.91478 2.25736 2.15512 1.79087 1.79823 1.97146 1.88018 1.89893 1.90248 1.91245 1.89685 1.99160 1.88488 1.79253 1.95013 1.94405 1.89196 2.10307 1.99750 2.18192 2.10236 2.10816 2.07267 2.11300 2.08938 2.08071 2.11267 2.09213 2.07836 2.13951 2.08586 2.05367 2.07334 2.10457 2.10515 2.07310 2.10622 2.10387 1.91983 2.14249 2.22086 2.09457 2.06346 2.12515 2.12102 2.06649 2.09566 2.08214 2.07956 2.12149 2.07032 2.09965 2.11320 2.07696 2.10063 2.10558 2.07704 2.08707 2.11907 2.00107 2.12752 2.15459 1.16539 -1.01427 -3.01132 0.19074 -2.91265 3.12245 0.00044 -1.20290 2.97817 0.92482 1.91485 -0.18726 -2.24061 -0.00158 3.14054 -3.12145 0.02067 -3.06106 0.03807 1.33467 -1.90707 0.00083 3.13808 0.00193 -3.14022 -0.00175 -3.13892 -0.69246 2.48932 1.39686 -1.70454 -2.81256 0.36922 -2.02972 1.10813 0.11482 -3.03052 2.23371 -0.91163 3.13429 0.00704 -0.00364 -3.13089 -3.12941 0.00357 0.00851 3.14149 -0.00782 -3.13206 3.11950 -0.00474 -0.00176 3.13897 -3.13481 0.00592 -0.08703 3.05134 -3.13022 0.00815 -3.06654 0.08141 -0.02021 3.12774 -3.12554 0.01490 -0.00131 3.13914 3.13027 -0.01018 -0.01046 3.13227 -3.13977 -0.00217 0.00499 -3.14059 0.01877 -3.12836 -3.12929 0.00677 3.13971 -0.00675 0.00214 3.13887 3.13181 -0.00489 -0.00424 -3.14093 0.00003 0.00002 -0.00001 0.00007 0.00004 0.00002 0.00007 0.00003 -0.00014 -0.00014 0.00011 0.00011 0.00003 0.00003 0.00001 0.00004 0.00009 -0.00001 0.00001 -0.00000 0.00008 -0.00000 -0.00001 0.00000 -0.00005 -0.00007 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00006 -0.00001 -0.00000 -0.00004 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00008 -0.00002 0.00010 -0.00026 0.00003 -0.00001 -0.00001 0.00009 -0.00001 -0.00003 -0.00004 -0.00001 0.00015 -0.00008 -0.00001 -0.00008 0.00002 0.00001 0.00006 0.00006 -0.00012 -0.00013 0.00018 -0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00011 -0.00005 -0.00002 -0.00011 -0.00008 0.00003 0.00003 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 0.00004 0.00003 0.00005 -0.00005 0.00000 -0.00002 -0.00000 0.00005 -0.00001 -0.00009 -0.00006 -0.00000 0.00002 -0.00005 -0.00002 0.00005 0.00006 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00050 0.00004 0.00047 -0.00098 0.00002 0.00000 -0.00097 0.00075 0.00017 0.00011 -0.00015 0.00015 0.00107 -0.00004 -0.00053 -0.00102 0.00080 -0.00028 0.00007 -0.00020 0.00005 -0.00120 0.00152 -0.00032 0.00040 -0.00030 -0.00010 -0.00003 0.00057 -0.00055 -0.00112 0.00097 0.00018 -0.00008 -0.00008 0.00015 0.00017 -0.00009 -0.00008 -0.00001 0.00013 -0.00012 0.00008 0.00002 -0.00010 -0.00012 0.00005 0.00007 -0.00013 0.00029 -0.00016 0.00004 -0.00003 -0.00000 -0.00007 0.00011 -0.00003 -0.00023 0.00014 0.00008 -0.00005 -0.00000 0.00006 -0.01270 -0.01209 -0.01151 0.00010 0.00236 0.00089 0.00051 0.00310 0.00306 0.00238 0.00356 0.00352 0.00284 -0.00016 -0.00069 -0.00057 -0.00110 0.00703 0.00451 -0.00006 0.00029 -0.00071 0.00010 -0.00025 0.00031 0.00062 -0.00020 -0.00745 -0.00508 -0.00706 -0.00468 -0.00690 -0.00453 -0.00238 -0.00302 -0.00243 -0.00306 -0.00294 -0.00358 -0.00151 -0.00112 -0.00089 -0.00050 0.00196 0.00116 0.00133 0.00053 -0.00035 0.00005 -0.00074 -0.00034 -0.00052 -0.00103 0.00027 -0.00024 0.00108 0.00003 0.00070 -0.00036 0.00016 0.00004 0.00041 0.00028 0.00175 0.00119 0.00135 0.00080 -0.00132 -0.00077 -0.00081 -0.00026 -0.00108 -0.00063 -0.00004 0.00041 -0.00008 -0.00005 0.00005 0.00008 0.00050 0.00039 0.00005 -0.00005 -0.00045 -0.00034 -0.00048 -0.00037 0.00014 0.00013 0.00001 0.00077 0.00003 0.00002 0.00017 -0.00001 -0.00021 -0.00043 0.00025 0.00026 0.00002 0.00021 -0.00010 0.00012 0.00035 0.00002 0.00005 0.00003 -0.00005 -0.00028 -0.00001 0.00019 -0.00018 -0.00007 -0.00002 -0.00005 -0.00009 -0.00008 0.00000 -0.00003 -0.00018 0.00006 -0.00001 -0.00006 -0.00006 -0.00001 0.00002 -0.00002 0.00037 -0.00050 0.00004 0.00047 -0.00098 0.00002 0.00000 -0.00097 0.00075 0.00016 0.00011 -0.00015 0.00015 0.00107 -0.00004 -0.00053 -0.00102 0.00080 -0.00028 0.00007 -0.00020 0.00005 -0.00120 0.00152 -0.00032 0.00040 -0.00030 -0.00010 -0.00003 0.00057 -0.00055 -0.00112 0.00097 0.00018 -0.00008 -0.00008 0.00015 0.00017 -0.00009 -0.00008 -0.00001 0.00013 -0.00012 0.00008 0.00002 -0.00010 -0.00012 0.00005 0.00007 -0.00013 0.00029 -0.00016 0.00004 -0.00003 -0.00000 -0.00007 0.00011 -0.00003 -0.00023 0.00014 0.00008 -0.00005 -0.00000 0.00006 -0.01270 -0.01209 -0.01151 0.00010 0.00236 0.00089 0.00051 0.00310 0.00306 0.00238 0.00356 0.00352 0.00284 -0.00016 -0.00069 -0.00057 -0.00110 0.00703 0.00451 -0.00006 0.00029 -0.00071 0.00010 -0.00025 0.00031 0.00062 -0.00020 -0.00745 -0.00508 -0.00706 -0.00468 -0.00690 -0.00453 -0.00238 -0.00302 -0.00243 -0.00306 -0.00294 -0.00358 -0.00151 -0.00112 -0.00089 -0.00050 0.00196 0.00116 0.00133 0.00053 -0.00035 0.00005 -0.00074 -0.00034 -0.00052 -0.00103 0.00027 -0.00024 0.00108 0.00003 0.00070 -0.00036 0.00016 0.00004 0.00041 0.00028 0.00175 0.00119 0.00135 0.00080 -0.00132 -0.00077 -0.00081 -0.00026 -0.00108 -0.00063 -0.00004 0.00041 -0.00008 -0.00005 0.00005 0.00008 0.00050 0.00039 0.00005 -0.00005 -0.00045 -0.00034 -0.00048 -0.00037 3.32796 3.34244 3.33395 3.49340 3.35448 2.56965 2.74283 2.54551 2.39781 2.64772 2.49537 2.50069 2.57472 2.88089 2.06308 2.06027 2.84540 2.05809 2.06501 2.63981 2.64363 2.63284 2.04666 2.63021 2.05011 2.65406 2.64936 2.62519 2.04617 2.63018 2.04625 2.03925 2.63026 2.62403 2.04773 2.62394 2.04424 2.62997 2.04568 2.03976 1.76906 2.11034 1.91482 2.25784 2.15413 1.79089 1.79823 1.97049 1.88092 1.89910 1.90259 1.91230 1.89700 1.99267 1.88484 1.79200 1.94910 1.94485 1.89167 2.10314 1.99730 2.18197 2.10116 2.10968 2.07234 2.11340 2.08908 2.08062 2.11264 2.09270 2.07781 2.13838 2.08683 2.05385 2.07326 2.10449 2.10529 2.07327 2.10613 2.10378 1.91982 2.14262 2.22074 2.09465 2.06348 2.12505 2.12090 2.06654 2.09573 2.08201 2.07984 2.12133 2.07036 2.09962 2.11320 2.07689 2.10073 2.10555 2.07681 2.08722 2.11915 2.00102 2.12752 2.15465 1.15269 -1.02636 -3.02284 0.19084 -2.91029 3.12334 0.00095 -1.19980 2.98124 0.92721 1.91841 -0.18374 -2.23777 -0.00174 3.13985 -3.12202 0.01957 -3.05403 0.04258 1.33462 -1.90678 0.00012 3.13818 0.00168 -3.13991 -0.00113 -3.13912 -0.69992 2.48424 1.38980 -1.70922 -2.81947 0.36470 -2.03211 1.10511 0.11239 -3.03358 2.23077 -0.91521 3.13278 0.00592 -0.00453 -3.13139 -3.12744 0.00473 0.00984 -3.14117 -0.00817 -3.13201 3.11876 -0.00509 -0.00228 3.13794 -3.13454 0.00568 -0.08594 3.05137 -3.12952 0.00779 -3.06638 0.08145 -0.01980 3.12803 -3.12380 0.01610 0.00004 3.13993 3.12895 -0.01095 -0.01127 3.13201 -3.14085 -0.00280 0.00496 -3.14018 0.01869 -3.12840 -3.12923 0.00686 3.14021 -0.00635 0.00219 3.13881 3.13136 -0.00523 -0.00472 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000047 0.091115 0.023034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.567367e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.3125549945 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 -0.0482223350 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.939107 0.000000 5.422449 9.075211 0.000000 4.577562 7.005941 8.521343 0.000000 4.924279 8.912846 7.885521 3.009024 0.000000 3.061613 6.466241 5.958869 2.654731 3.608063 0.000000 5.924328 9.916370 8.134853 3.557635 1.359788 4.043002 0.000000 6.939025 10.595121 9.932680 4.308558 2.187319 5.670501 2.258413 0.000000 3.513525 7.723968 6.716100 2.777507 1.451350 2.480718 2.446411 3.604549 0.000000 4.828708 6.057495 8.691783 1.848222 4.757101 2.886272 5.185354 6.136749 4.216308 0.000000 3.353380 6.890238 6.796838 1.775096 2.481131 1.268978 3.112616 4.477462 1.524392 2.803021 0.000000 4.105364 4.552070 8.403154 2.820622 5.479811 3.143969 6.158386 7.034141 4.632983 1.505538 3.307510 0.000000 3.849692 4.024591 7.588186 3.861117 6.202596 3.151217 6.825976 7.989806 5.134935 2.519928 3.793719 1.396910 0.000000 4.334693 4.023525 9.216769 3.367598 5.882179 4.163219 6.761187 7.233517 5.105363 2.525868 4.053249 1.398979 2.405980 0.000000 2.747341 6.731400 4.560782 3.991232 4.199915 1.401337 4.599435 6.371906 2.918128 4.230449 2.352860 4.239995 3.885228 5.191086 0.000000 3.846692 2.731823 7.667236 5.015332 7.163435 4.162721 7.923872 8.989608 5.979696 3.807322 4.820018 2.429348 1.393391 2.789138 4.591952 0.000000 4.330955 2.731987 9.290964 4.639438 6.880549 4.975722 7.863200 8.314059 5.949021 3.809946 5.024323 2.429491 2.788969 1.391750 5.744187 2.427113 0.000000 5.682255 9.387760 9.042604 3.560251 1.347031 4.751735 2.213354 1.323171 2.529707 5.401699 3.528582 6.091668 6.997900 6.226473 5.421128 7.895592 7.209664 0.000000 1.761005 6.133852 4.014609 4.789292 4.822788 2.460956 5.482942 6.995870 3.400148 5.024410 3.178274 4.648416 4.166629 5.331047 1.404506 4.461462 5.568740 5.892932 0.000000 4.034290 7.875293 4.021753 4.929928 4.858376 2.421747 4.897628 6.941853 3.807488 5.117634 3.355022 5.326979 4.858421 6.420333 1.401989 5.612901 7.015989 6.176892 2.401417 0.000000 4.077546 1.768675 8.543907 5.312113 7.444599 4.953469 8.369070 9.113612 6.324084 4.288944 5.331058 2.783456 2.395030 2.395734 5.462591 1.389218 1.391872 7.968441 5.154092 6.640711 0.000000 2.712465 6.814870 2.723306 6.154757 5.875160 3.733840 6.441907 8.021158 4.513834 6.362008 4.489737 5.939423 5.284876 6.610571 2.443039 5.383763 6.695893 6.954649 1.391968 2.788828 6.106081 0.000000 4.541743 8.434845 2.733786 6.259804 5.892493 3.702678 5.933977 7.961105 4.819814 6.434735 4.610039 6.489322 5.853667 7.524325 2.435043 6.383666 7.952213 7.187121 2.780936 1.388544 7.418394 2.424767 0.000000 4.003458 7.944962 1.764243 6.764132 6.325681 4.195042 6.619438 8.441578 5.100815 6.950887 5.053174 6.732534 6.018409 7.588986 2.796541 6.267698 7.796170 7.521411 2.391103 2.395576 7.168686 1.388562 1.391726 0.000000 6.993790 10.828353 9.377703 4.241442 2.091952 5.249869 1.320360 1.362470 3.485636 5.963062 4.206878 7.010213 7.836330 7.466376 5.890334 8.943456 8.613915 2.102396 6.717858 6.216594 9.272275 7.686504 7.235397 7.899343 0.000000 3.059767 7.237730 6.934146 3.152060 2.064779 3.038707 3.316634 3.914468 1.091786 4.533657 2.144690 4.663414 5.201918 4.855889 3.390903 5.844311 5.530311 2.644800 3.454634 4.482458 5.971876 4.552206 5.371060 5.385356 4.141766 0.000000 3.549994 8.147306 5.820324 3.700669 2.077198 2.645148 2.689883 4.182409 1.090182 4.953510 2.150787 5.314205 5.576192 5.907291 2.553340 6.360893 6.650429 3.246966 2.995055 3.187266 6.837294 3.869761 4.008538 4.284687 3.851920 1.772845 0.000000 5.102500 6.538708 8.283703 2.417798 5.007875 2.679724 5.205914 6.495801 4.436253 1.089082 2.935476 2.160340 2.627013 3.431425 3.935901 4.017811 4.587897 5.846550 4.930159 4.568018 4.798842 6.178625 5.889905 6.567560 6.093872 4.950661 4.987560 0.000000 5.823597 6.544532 9.776822 2.344845 5.334622 3.941860 5.691696 6.388526 5.023559 1.092727 3.712971 2.158818 3.288799 2.801189 5.305340 4.483836 4.136047 5.795382 6.109149 6.142119 4.802226 7.452598 7.478151 8.035354 6.280678 5.318580 5.843627 1.769600 0.000000 4.168283 4.873437 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1540590 0.1373415 0.0826329 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.19D-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= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80803289865 -2653.80803289861 0.000000000044 -2653.80803290 2 2.646227707233e+03 -1.165530630835e+04 3.658014102104e+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. 11710 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= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.83D+02 6.96D+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= 5.88D+01 1.06D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.34D-01 5.29D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.50D-03 3.93D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.06D-05 2.91D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.27D-08 1.44D-05. 68 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.28D-11 5.14D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 5.86D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 755 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.664 -30.459 455.036 55.140 20.155 321.454 416.127 -38.905 513.137 71.225 33.051 395.309 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120643.500S Fri Jul 23 18:32:38 2021 -6.09527211e-02 -2.19347583e-01 4.34359368e-01 3.79663839e+02 -3.04590057e+01 4.55036146e+02 5.51403782e+01 2.01550515e+01 3.21454172e+02 -8.4573 -5.8185 0.0012 0.0015 0.0025 0.4985 8.2617 22.2263 25.7519 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 -8.2844 22.1432 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0.000028623 0.000113061 0.000064971 -0.000091623 0.000004500 -0.000121326 -0.000007725 -0.000034689 -0.000021322 0.000087508 0.000032364 -0.000067372 -0.000032488 -0.000049637 0.000109496 -0.000108987 -0.000032700 0.000026043 -0.000013109 -0.000001356 -0.000013636 0.000001734 0.000040446 0.000003648 0.000043367 0.000120478 -0.000035521 0.000101432 -0.000011454 0.000014507 0.000012871 -0.000005137 -0.000044157 -0.000009161 -0.000019608 0.000069968 0.000031489 -0.000118028 -0.000043073 -0.000013250 -0.000017495 -0.000007153 -0.000015088 0.000003423 0.000008620 -0.000011766 -0.000005243 -0.000036095 0.000000500 -0.000006259 -0.000006084 0.000005840 0.000030521 -0.000005392 -0.000002667 -0.000147234 -0.000055180 0.000047352 0.000037402 0.000049043 -0.000022555 -0.000000127 0.000047608 -0.000024392 -0.000016743 -0.000000357 0.000020625 0.000006124 -0.000005923 -0.000026733 0.000016561 -0.000006746 0.000004928 0.000033188 0.000052926 -0.000004725 0.000005931 -0.000011059 -0.000005065 0.000003913 0.000006997 0.000008285 0.000012865 -0.000015262 -0.000014747 0.000005199 0.000004086 0.000002627 -0.000005324 -0.000013793 -0.000016254 -0.000008341 -0.000001956 0.000000850 0.000004477 -0.000000383 -0.000000597 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF36 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 2697.3125549945 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 -0.0482223350 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.939107 0.000000 5.422449 9.075211 0.000000 4.577562 7.005941 8.521343 0.000000 4.924279 8.912846 7.885521 3.009024 0.000000 3.061613 6.466241 5.958869 2.654731 3.608063 0.000000 5.924328 9.916370 8.134853 3.557635 1.359788 4.043002 0.000000 6.939025 10.595121 9.932680 4.308558 2.187319 5.670501 2.258413 0.000000 3.513525 7.723968 6.716100 2.777507 1.451350 2.480718 2.446411 3.604549 0.000000 4.828708 6.057495 8.691783 1.848222 4.757101 2.886272 5.185354 6.136749 4.216308 0.000000 3.353380 6.890238 6.796838 1.775096 2.481131 1.268978 3.112616 4.477462 1.524392 2.803021 0.000000 4.105364 4.552070 8.403154 2.820622 5.479811 3.143969 6.158386 7.034141 4.632983 1.505538 3.307510 0.000000 3.849692 4.024591 7.588186 3.861117 6.202596 3.151217 6.825976 7.989806 5.134935 2.519928 3.793719 1.396910 0.000000 4.334693 4.023525 9.216769 3.367598 5.882179 4.163219 6.761187 7.233517 5.105363 2.525868 4.053249 1.398979 2.405980 0.000000 2.747341 6.731400 4.560782 3.991232 4.199915 1.401337 4.599435 6.371906 2.918128 4.230449 2.352860 4.239995 3.885228 5.191086 0.000000 3.846692 2.731823 7.667236 5.015332 7.163435 4.162721 7.923872 8.989608 5.979696 3.807322 4.820018 2.429348 1.393391 2.789138 4.591952 0.000000 4.330955 2.731987 9.290964 4.639438 6.880549 4.975722 7.863200 8.314059 5.949021 3.809946 5.024323 2.429491 2.788969 1.391750 5.744187 2.427113 0.000000 5.682255 9.387760 9.042604 3.560251 1.347031 4.751735 2.213354 1.323171 2.529707 5.401699 3.528582 6.091668 6.997900 6.226473 5.421128 7.895592 7.209664 0.000000 1.761005 6.133852 4.014609 4.789292 4.822788 2.460956 5.482942 6.995870 3.400148 5.024410 3.178274 4.648416 4.166629 5.331047 1.404506 4.461462 5.568740 5.892932 0.000000 4.034290 7.875293 4.021753 4.929928 4.858376 2.421747 4.897628 6.941853 3.807488 5.117634 3.355022 5.326979 4.858421 6.420333 1.401989 5.612901 7.015989 6.176892 2.401417 0.000000 4.077546 1.768675 8.543907 5.312113 7.444599 4.953469 8.369070 9.113612 6.324084 4.288944 5.331058 2.783456 2.395030 2.395734 5.462591 1.389218 1.391872 7.968441 5.154092 6.640711 0.000000 2.712465 6.814870 2.723306 6.154757 5.875160 3.733840 6.441907 8.021158 4.513834 6.362008 4.489737 5.939423 5.284876 6.610571 2.443039 5.383763 6.695893 6.954649 1.391968 2.788828 6.106081 0.000000 4.541743 8.434845 2.733786 6.259804 5.892493 3.702678 5.933977 7.961105 4.819814 6.434735 4.610039 6.489322 5.853667 7.524325 2.435043 6.383666 7.952213 7.187121 2.780936 1.388544 7.418394 2.424767 0.000000 4.003458 7.944962 1.764243 6.764132 6.325681 4.195042 6.619438 8.441578 5.100815 6.950887 5.053174 6.732534 6.018409 7.588986 2.796541 6.267698 7.796170 7.521411 2.391103 2.395576 7.168686 1.388562 1.391726 0.000000 6.993790 10.828353 9.377703 4.241442 2.091952 5.249869 1.320360 1.362470 3.485636 5.963062 4.206878 7.010213 7.836330 7.466376 5.890334 8.943456 8.613915 2.102396 6.717858 6.216594 9.272275 7.686504 7.235397 7.899343 0.000000 3.059767 7.237730 6.934146 3.152060 2.064779 3.038707 3.316634 3.914468 1.091786 4.533657 2.144690 4.663414 5.201918 4.855889 3.390903 5.844311 5.530311 2.644800 3.454634 4.482458 5.971876 4.552206 5.371060 5.385356 4.141766 0.000000 3.549994 8.147306 5.820324 3.700669 2.077198 2.645148 2.689883 4.182409 1.090182 4.953510 2.150787 5.314205 5.576192 5.907291 2.553340 6.360893 6.650429 3.246966 2.995055 3.187266 6.837294 3.869761 4.008538 4.284687 3.851920 1.772845 0.000000 5.102500 6.538708 8.283703 2.417798 5.007875 2.679724 5.205914 6.495801 4.436253 1.089082 2.935476 2.160340 2.627013 3.431425 3.935901 4.017811 4.587897 5.846550 4.930159 4.568018 4.798842 6.178625 5.889905 6.567560 6.093872 4.950661 4.987560 0.000000 5.823597 6.544532 9.776822 2.344845 5.334622 3.941860 5.691696 6.388526 5.023559 1.092727 3.712971 2.158818 3.288799 2.801189 5.305340 4.483836 4.136047 5.795382 6.109149 6.142119 4.802226 7.452598 7.478151 8.035354 6.280678 5.318580 5.843627 1.769600 0.000000 4.168283 4.873437 7.100342 4.065651 6.256818 2.883518 6.693861 8.119017 5.193504 2.720406 3.784547 2.150377 1.083052 3.389879 3.500031 2.141903 3.871945 7.205887 4.017147 4.213776 3.375045 5.040693 5.203974 5.542807 7.783286 5.457870 5.484407 2.372829 3.553123 0.000000 4.953697 4.872448 9.967998 3.195626 5.687293 4.645376 6.583460 6.745061 5.150805 2.732802 4.245550 2.155496 3.392401 1.084965 5.785333 3.874079 2.140559 5.817042 5.996141 7.018685 3.377090 7.324092 8.188180 8.303782 7.112766 4.866562 6.080478 3.786178 2.706846 4.291301 0.000000 4.169978 2.871833 7.263506 5.891286 7.871455 4.637533 8.578067 9.799401 6.608549 4.675181 5.481650 3.410955 2.156243 3.871951 4.793490 1.082834 3.407279 8.697146 4.555015 5.648480 2.152829 5.235452 6.225218 6.026593 9.672710 6.511833 6.838732 4.696526 5.393175 2.473000 4.956879 0.000000 4.948259 2.869720 10.082930 5.322553 7.418919 5.893362 8.485748 8.686467 6.567521 4.680426 5.803971 3.412091 3.871787 2.155752 6.644977 3.406350 1.082829 7.577057 6.364875 7.961271 2.154447 7.455981 8.870704 8.631905 9.134699 6.015599 7.318688 5.546164 4.875907 4.954754 2.471625 4.298891 0.000000 5.462642 8.949643 9.295435 3.809403 2.133550 5.074795 3.239678 2.154936 2.859068 5.577606 3.853983 6.046633 6.994426 5.948325 5.731715 7.747083 6.803727 1.079139 5.983871 6.661648 7.640358 7.055571 7.632933 7.794835 3.161468 2.538479 3.656493 6.179724 5.955719 7.352514 5.479056 8.586092 7.037741 0.000000 4.887628 8.491167 4.880684 4.811752 4.853853 2.622719 4.625467 6.791207 4.049548 4.972762 3.457340 5.456061 5.098874 6.656843 2.141260 6.045205 7.414267 6.195064 3.380774 1.083614 7.126815 3.872387 2.147140 3.381778 5.909561 4.901579 3.534780 4.270795 5.905378 4.344032 7.184298 6.141232 8.392713 6.816112 0.000000 2.838684 6.670418 2.869451 6.876956 6.552465 4.608299 7.244539 8.648180 5.180101 7.081166 5.270074 6.486274 5.807619 6.983549 3.419950 5.667514 6.872682 7.517306 2.151137 3.870613 6.224510 1.081801 3.407593 2.156204 8.438246 5.014109 4.586329 7.001558 8.158923 5.701342 7.710278 5.457219 7.527526 7.486755 4.954148 0.000000 5.624221 9.402088 2.878209 7.049866 6.584632 4.569271 6.433608 8.553857 5.652425 7.203988 5.456989 7.368451 6.711874 8.472967 3.413956 7.284929 8.943340 7.900325 3.863446 2.149233 8.385520 3.404848 1.082513 2.155086 7.702849 6.293408 4.796398 6.552540 8.207779 5.962030 9.129525 7.068789 9.886887 8.436377 2.478634 4.301979 0.000000 7.980942 11.791034 10.008479 5.043522 3.133409 6.036379 2.101100 2.154683 4.472123 6.662589 5.082125 7.822601 8.637527 8.348134 6.658762 9.806009 9.545713 3.143786 7.580324 6.814148 10.196650 8.498621 7.803304 8.580389 1.079401 5.193674 4.734818 6.693332 6.900389 8.505428 7.980354 10.516932 10.090512 4.174517 6.374958 9.296933 8.148519 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1540590 0.1373415 0.0826329 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.19D-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= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80803289891 -2653.80803289887 0.000000000042 -2653.80803290 2 2.646227707293e+03 -1.165530630871e+04 3.658014102399e+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. PT1637.500S Fri Jul 23 18:34:24 2021 GINC-CIBELES2-330 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8080329 RMSD=2.279e-10 Dipole=0.1724872,-0.2292548,-0.3977274 Quadrupole=-4.3731446,-10.5192977,14.8924423,-12.7809315,1.9077036,3.1474069 PG=C01 [X(C17H13Cl3N4S1)] 0 0.3220406047 1.3431875332 1.3718708374 0 5.192265477 1.9900496458 0.864664648 0 -3.2884388466 4.7955463205 -0.7373007949 0 0.3271199375 -2.9095394048 -0.3217536674 0 -2.3151030391 -2.8074379836 1.1143722259 0 -0.5052275035 -0.468987231 -0.9530213131 0 -3.1751499589 -3.2870103372 0.1766341253 0 -2.891808494 -4.7889215812 1.839285974 0 -1.6956152283 -1.5038547222 0.9616560054 0 1.6432190106 -2.3231115544 -1.4792978234 0 -0.6823916641 -1.4567163628 -0.1762922755 0 2.5378653224 -1.257495926 -0.904217857 0 2.5652613601 0.0220203787 -1.4640787916 0 3.3526812467 -1.5261900664 0.200780122 0 -1.2004289052 0.7419699927 -0.8345988362 0 3.3819433579 1.0202678193 -0.9367556247 0 4.1710062016 -0.5410801125 0.7456386822 0 -2.1590003447 -3.7173602339 2.0952726328 0 -0.8924642401 1.6980795592 0.1470574346 0 -2.1647744487 1.0813460428 -1.7939916759 0 4.1690673325 0.7259371554 0.1694681466 0 -1.5217934058 2.9391061144 0.1841046668 0 -2.8150858849 2.3079042899 -1.7674262066 0 -2.482352055 3.2267111258 -0.7764759201 0 -3.49122102 -4.4757801919 0.6565042552 0 -1.1891217533 -1.264666778 1.89880645 0 -2.4756075465 -0.7624609349 0.7871749896 0 1.1604520318 -1.9919668642 -2.3976546344 0 2.2004212906 -3.2384384761 -1.6932010203 0 1.9333403986 0.2498854456 -2.3136400518 0 3.3455858295 -2.5137741133 0.6499753224 0 3.3904765283 2.0119538234 -1.3715149951 0 4.7975164578 -0.7549493321 1.6025305641 0 -1.5185558662 -3.5525602917 2.9480406502 0 -2.4020964936 0.3575104363 -2.5646795066 0 -1.2655880212 3.658353572 0.9504830641 0 -3.5655052307 2.5454727072 -2.5105721993 0 -4.1750892792 -5.1346114728 0.1433063336 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_cis CONF36 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 2697.3125549945 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 -0.0482223350 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.939107 0.000000 5.422449 9.075211 0.000000 4.577562 7.005941 8.521343 0.000000 4.924279 8.912846 7.885521 3.009024 0.000000 3.061613 6.466241 5.958869 2.654731 3.608063 0.000000 5.924328 9.916370 8.134853 3.557635 1.359788 4.043002 0.000000 6.939025 10.595121 9.932680 4.308558 2.187319 5.670501 2.258413 0.000000 3.513525 7.723968 6.716100 2.777507 1.451350 2.480718 2.446411 3.604549 0.000000 4.828708 6.057495 8.691783 1.848222 4.757101 2.886272 5.185354 6.136749 4.216308 0.000000 3.353380 6.890238 6.796838 1.775096 2.481131 1.268978 3.112616 4.477462 1.524392 2.803021 0.000000 4.105364 4.552070 8.403154 2.820622 5.479811 3.143969 6.158386 7.034141 4.632983 1.505538 3.307510 0.000000 3.849692 4.024591 7.588186 3.861117 6.202596 3.151217 6.825976 7.989806 5.134935 2.519928 3.793719 1.396910 0.000000 4.334693 4.023525 9.216769 3.367598 5.882179 4.163219 6.761187 7.233517 5.105363 2.525868 4.053249 1.398979 2.405980 0.000000 2.747341 6.731400 4.560782 3.991232 4.199915 1.401337 4.599435 6.371906 2.918128 4.230449 2.352860 4.239995 3.885228 5.191086 0.000000 3.846692 2.731823 7.667236 5.015332 7.163435 4.162721 7.923872 8.989608 5.979696 3.807322 4.820018 2.429348 1.393391 2.789138 4.591952 0.000000 4.330955 2.731987 9.290964 4.639438 6.880549 4.975722 7.863200 8.314059 5.949021 3.809946 5.024323 2.429491 2.788969 1.391750 5.744187 2.427113 0.000000 5.682255 9.387760 9.042604 3.560251 1.347031 4.751735 2.213354 1.323171 2.529707 5.401699 3.528582 6.091668 6.997900 6.226473 5.421128 7.895592 7.209664 0.000000 1.761005 6.133852 4.014609 4.789292 4.822788 2.460956 5.482942 6.995870 3.400148 5.024410 3.178274 4.648416 4.166629 5.331047 1.404506 4.461462 5.568740 5.892932 0.000000 4.034290 7.875293 4.021753 4.929928 4.858376 2.421747 4.897628 6.941853 3.807488 5.117634 3.355022 5.326979 4.858421 6.420333 1.401989 5.612901 7.015989 6.176892 2.401417 0.000000 4.077546 1.768675 8.543907 5.312113 7.444599 4.953469 8.369070 9.113612 6.324084 4.288944 5.331058 2.783456 2.395030 2.395734 5.462591 1.389218 1.391872 7.968441 5.154092 6.640711 0.000000 2.712465 6.814870 2.723306 6.154757 5.875160 3.733840 6.441907 8.021158 4.513834 6.362008 4.489737 5.939423 5.284876 6.610571 2.443039 5.383763 6.695893 6.954649 1.391968 2.788828 6.106081 0.000000 4.541743 8.434845 2.733786 6.259804 5.892493 3.702678 5.933977 7.961105 4.819814 6.434735 4.610039 6.489322 5.853667 7.524325 2.435043 6.383666 7.952213 7.187121 2.780936 1.388544 7.418394 2.424767 0.000000 4.003458 7.944962 1.764243 6.764132 6.325681 4.195042 6.619438 8.441578 5.100815 6.950887 5.053174 6.732534 6.018409 7.588986 2.796541 6.267698 7.796170 7.521411 2.391103 2.395576 7.168686 1.388562 1.391726 0.000000 6.993790 10.828353 9.377703 4.241442 2.091952 5.249869 1.320360 1.362470 3.485636 5.963062 4.206878 7.010213 7.836330 7.466376 5.890334 8.943456 8.613915 2.102396 6.717858 6.216594 9.272275 7.686504 7.235397 7.899343 0.000000 3.059767 7.237730 6.934146 3.152060 2.064779 3.038707 3.316634 3.914468 1.091786 4.533657 2.144690 4.663414 5.201918 4.855889 3.390903 5.844311 5.530311 2.644800 3.454634 4.482458 5.971876 4.552206 5.371060 5.385356 4.141766 0.000000 3.549994 8.147306 5.820324 3.700669 2.077198 2.645148 2.689883 4.182409 1.090182 4.953510 2.150787 5.314205 5.576192 5.907291 2.553340 6.360893 6.650429 3.246966 2.995055 3.187266 6.837294 3.869761 4.008538 4.284687 3.851920 1.772845 0.000000 5.102500 6.538708 8.283703 2.417798 5.007875 2.679724 5.205914 6.495801 4.436253 1.089082 2.935476 2.160340 2.627013 3.431425 3.935901 4.017811 4.587897 5.846550 4.930159 4.568018 4.798842 6.178625 5.889905 6.567560 6.093872 4.950661 4.987560 0.000000 5.823597 6.544532 9.776822 2.344845 5.334622 3.941860 5.691696 6.388526 5.023559 1.092727 3.712971 2.158818 3.288799 2.801189 5.305340 4.483836 4.136047 5.795382 6.109149 6.142119 4.802226 7.452598 7.478151 8.035354 6.280678 5.318580 5.843627 1.769600 0.000000 4.168283 4.873437 7.100342 4.065651 6.256818 2.883518 6.693861 8.119017 5.193504 2.720406 3.784547 2.150377 1.083052 3.389879 3.500031 2.141903 3.871945 7.205887 4.017147 4.213776 3.375045 5.040693 5.203974 5.542807 7.783286 5.457870 5.484407 2.372829 3.553123 0.000000 4.953697 4.872448 9.967998 3.195626 5.687293 4.645376 6.583460 6.745061 5.150805 2.732802 4.245550 2.155496 3.392401 1.084965 5.785333 3.874079 2.140559 5.817042 5.996141 7.018685 3.377090 7.324092 8.188180 8.303782 7.112766 4.866562 6.080478 3.786178 2.706846 4.291301 0.000000 4.169978 2.871833 7.263506 5.891286 7.871455 4.637533 8.578067 9.799401 6.608549 4.675181 5.481650 3.410955 2.156243 3.871951 4.793490 1.082834 3.407279 8.697146 4.555015 5.648480 2.152829 5.235452 6.225218 6.026593 9.672710 6.511833 6.838732 4.696526 5.393175 2.473000 4.956879 0.000000 4.948259 2.869720 10.082930 5.322553 7.418919 5.893362 8.485748 8.686467 6.567521 4.680426 5.803971 3.412091 3.871787 2.155752 6.644977 3.406350 1.082829 7.577057 6.364875 7.961271 2.154447 7.455981 8.870704 8.631905 9.134699 6.015599 7.318688 5.546164 4.875907 4.954754 2.471625 4.298891 0.000000 5.462642 8.949643 9.295435 3.809403 2.133550 5.074795 3.239678 2.154936 2.859068 5.577606 3.853983 6.046633 6.994426 5.948325 5.731715 7.747083 6.803727 1.079139 5.983871 6.661648 7.640358 7.055571 7.632933 7.794835 3.161468 2.538479 3.656493 6.179724 5.955719 7.352514 5.479056 8.586092 7.037741 0.000000 4.887628 8.491167 4.880684 4.811752 4.853853 2.622719 4.625467 6.791207 4.049548 4.972762 3.457340 5.456061 5.098874 6.656843 2.141260 6.045205 7.414267 6.195064 3.380774 1.083614 7.126815 3.872387 2.147140 3.381778 5.909561 4.901579 3.534780 4.270795 5.905378 4.344032 7.184298 6.141232 8.392713 6.816112 0.000000 2.838684 6.670418 2.869451 6.876956 6.552465 4.608299 7.244539 8.648180 5.180101 7.081166 5.270074 6.486274 5.807619 6.983549 3.419950 5.667514 6.872682 7.517306 2.151137 3.870613 6.224510 1.081801 3.407593 2.156204 8.438246 5.014109 4.586329 7.001558 8.158923 5.701342 7.710278 5.457219 7.527526 7.486755 4.954148 0.000000 5.624221 9.402088 2.878209 7.049866 6.584632 4.569271 6.433608 8.553857 5.652425 7.203988 5.456989 7.368451 6.711874 8.472967 3.413956 7.284929 8.943340 7.900325 3.863446 2.149233 8.385520 3.404848 1.082513 2.155086 7.702849 6.293408 4.796398 6.552540 8.207779 5.962030 9.129525 7.068789 9.886887 8.436377 2.478634 4.301979 0.000000 7.980942 11.791034 10.008479 5.043522 3.133409 6.036379 2.101100 2.154683 4.472123 6.662589 5.082125 7.822601 8.637527 8.348134 6.658762 9.806009 9.545713 3.143786 7.580324 6.814148 10.196650 8.498621 7.803304 8.580389 1.079401 5.193674 4.734818 6.693332 6.900389 8.505428 7.980354 10.516932 10.090512 4.174517 6.374958 9.296933 8.148519 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1540590 0.1373415 0.0826329 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.19D-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= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80803289891 -2653.80803290 1 2.646227707327e+03 -1.165530630840e+04 3.658014102056e+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 4.1495 298.80 0.0947 0.000 105 106 0.67193 -2653.65554321 2 Singlet-A 4.6313 267.71 0.0299 0.000 102 106 -0.16735 105 107 0.62229 3 Singlet-A 4.7703 259.91 0.1425 0.000 104 106 0.65448 105 108 0.17755 4 Singlet-A 4.7920 258.73 0.0127 0.000 103 108 0.12458 104 106 -0.16452 104 109 -0.11165 105 108 0.64559 5 Singlet-A 5.0156 247.20 0.1535 0.000 103 106 0.48891 103 108 -0.11102 104 106 -0.13009 104 109 0.18655 105 108 0.10594 105 109 0.25446 105 110 -0.22467 105 111 -0.11642 6 Singlet-A 5.0687 244.61 0.0279 0.000 101 108 -0.23656 101 109 0.11390 102 108 0.15936 104 108 0.41876 104 109 0.31280 104 110 0.20511 105 109 -0.15902 7 Singlet-A 5.0926 243.46 0.0128 0.000 103 106 -0.19140 104 108 0.21451 105 107 -0.10697 105 109 0.59226 105 110 0.14390 105 112 -0.12040 8 Singlet-A 5.1700 239.81 0.0332 0.000 103 106 0.31195 103 107 0.10521 103 108 0.25974 104 107 0.45517 104 108 0.26116 105 108 -0.11205 9 Singlet-A 5.1887 238.95 0.0002 0.000 104 107 -0.10626 105 112 0.65558 10 Singlet-A 5.2096 237.99 0.0720 0.000 103 106 0.10669 103 108 -0.25225 104 107 0.15024 104 108 -0.18786 104 109 0.12947 104 110 0.10132 105 110 0.54406 PT52399S Fri Jul 23 19:29:07 2021 GINC-CIBELES2-330 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8080329 RMSD=4.275e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 0.3220406047 1.3431875332 1.3718708374 0 5.192265477 1.9900496458 0.864664648 0 -3.2884388466 4.7955463205 -0.7373007949 0 0.3271199375 -2.9095394048 -0.3217536674 0 -2.3151030391 -2.8074379836 1.1143722259 0 -0.5052275035 -0.468987231 -0.9530213131 0 -3.1751499589 -3.2870103372 0.1766341253 0 -2.891808494 -4.7889215812 1.839285974 0 -1.6956152283 -1.5038547222 0.9616560054 0 1.6432190106 -2.3231115544 -1.4792978234 0 -0.6823916641 -1.4567163628 -0.1762922755 0 2.5378653224 -1.257495926 -0.904217857 0 2.5652613601 0.0220203787 -1.4640787916 0 3.3526812467 -1.5261900664 0.200780122 0 -1.2004289052 0.7419699927 -0.8345988362 0 3.3819433579 1.0202678193 -0.9367556247 0 4.1710062016 -0.5410801125 0.7456386822 0 -2.1590003447 -3.7173602339 2.0952726328 0 -0.8924642401 1.6980795592 0.1470574346 0 -2.1647744487 1.0813460428 -1.7939916759 0 4.1690673325 0.7259371554 0.1694681466 0 -1.5217934058 2.9391061144 0.1841046668 0 -2.8150858849 2.3079042899 -1.7674262066 0 -2.482352055 3.2267111258 -0.7764759201 0 -3.49122102 -4.4757801919 0.6565042552 0 -1.1891217533 -1.264666778 1.89880645 0 -2.4756075465 -0.7624609349 0.7871749896 0 1.1604520318 -1.9919668642 -2.3976546344 0 2.2004212906 -3.2384384761 -1.6932010203 0 1.9333403986 0.2498854456 -2.3136400518 0 3.3455858295 -2.5137741133 0.6499753224 0 3.3904765283 2.0119538234 -1.3715149951 0 4.7975164578 -0.7549493321 1.6025305641 0 -1.5185558662 -3.5525602917 2.9480406502 0 -2.4020964936 0.3575104363 -2.5646795066 0 -1.2655880212 3.658353572 0.9504830641 0 -3.5655052307 2.5454727072 -2.5105721993 0 -4.1750892792 -5.1346114728 0.1433063336 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF36 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 2697.3125549945 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 -0.0482223350 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.939107 0.000000 5.422449 9.075211 0.000000 4.577562 7.005941 8.521343 0.000000 4.924279 8.912846 7.885521 3.009024 0.000000 3.061613 6.466241 5.958869 2.654731 3.608063 0.000000 5.924328 9.916370 8.134853 3.557635 1.359788 4.043002 0.000000 6.939025 10.595121 9.932680 4.308558 2.187319 5.670501 2.258413 0.000000 3.513525 7.723968 6.716100 2.777507 1.451350 2.480718 2.446411 3.604549 0.000000 4.828708 6.057495 8.691783 1.848222 4.757101 2.886272 5.185354 6.136749 4.216308 0.000000 3.353380 6.890238 6.796838 1.775096 2.481131 1.268978 3.112616 4.477462 1.524392 2.803021 0.000000 4.105364 4.552070 8.403154 2.820622 5.479811 3.143969 6.158386 7.034141 4.632983 1.505538 3.307510 0.000000 3.849692 4.024591 7.588186 3.861117 6.202596 3.151217 6.825976 7.989806 5.134935 2.519928 3.793719 1.396910 0.000000 4.334693 4.023525 9.216769 3.367598 5.882179 4.163219 6.761187 7.233517 5.105363 2.525868 4.053249 1.398979 2.405980 0.000000 2.747341 6.731400 4.560782 3.991232 4.199915 1.401337 4.599435 6.371906 2.918128 4.230449 2.352860 4.239995 3.885228 5.191086 0.000000 3.846692 2.731823 7.667236 5.015332 7.163435 4.162721 7.923872 8.989608 5.979696 3.807322 4.820018 2.429348 1.393391 2.789138 4.591952 0.000000 4.330955 2.731987 9.290964 4.639438 6.880549 4.975722 7.863200 8.314059 5.949021 3.809946 5.024323 2.429491 2.788969 1.391750 5.744187 2.427113 0.000000 5.682255 9.387760 9.042604 3.560251 1.347031 4.751735 2.213354 1.323171 2.529707 5.401699 3.528582 6.091668 6.997900 6.226473 5.421128 7.895592 7.209664 0.000000 1.761005 6.133852 4.014609 4.789292 4.822788 2.460956 5.482942 6.995870 3.400148 5.024410 3.178274 4.648416 4.166629 5.331047 1.404506 4.461462 5.568740 5.892932 0.000000 4.034290 7.875293 4.021753 4.929928 4.858376 2.421747 4.897628 6.941853 3.807488 5.117634 3.355022 5.326979 4.858421 6.420333 1.401989 5.612901 7.015989 6.176892 2.401417 0.000000 4.077546 1.768675 8.543907 5.312113 7.444599 4.953469 8.369070 9.113612 6.324084 4.288944 5.331058 2.783456 2.395030 2.395734 5.462591 1.389218 1.391872 7.968441 5.154092 6.640711 0.000000 2.712465 6.814870 2.723306 6.154757 5.875160 3.733840 6.441907 8.021158 4.513834 6.362008 4.489737 5.939423 5.284876 6.610571 2.443039 5.383763 6.695893 6.954649 1.391968 2.788828 6.106081 0.000000 4.541743 8.434845 2.733786 6.259804 5.892493 3.702678 5.933977 7.961105 4.819814 6.434735 4.610039 6.489322 5.853667 7.524325 2.435043 6.383666 7.952213 7.187121 2.780936 1.388544 7.418394 2.424767 0.000000 4.003458 7.944962 1.764243 6.764132 6.325681 4.195042 6.619438 8.441578 5.100815 6.950887 5.053174 6.732534 6.018409 7.588986 2.796541 6.267698 7.796170 7.521411 2.391103 2.395576 7.168686 1.388562 1.391726 0.000000 6.993790 10.828353 9.377703 4.241442 2.091952 5.249869 1.320360 1.362470 3.485636 5.963062 4.206878 7.010213 7.836330 7.466376 5.890334 8.943456 8.613915 2.102396 6.717858 6.216594 9.272275 7.686504 7.235397 7.899343 0.000000 3.059767 7.237730 6.934146 3.152060 2.064779 3.038707 3.316634 3.914468 1.091786 4.533657 2.144690 4.663414 5.201918 4.855889 3.390903 5.844311 5.530311 2.644800 3.454634 4.482458 5.971876 4.552206 5.371060 5.385356 4.141766 0.000000 3.549994 8.147306 5.820324 3.700669 2.077198 2.645148 2.689883 4.182409 1.090182 4.953510 2.150787 5.314205 5.576192 5.907291 2.553340 6.360893 6.650429 3.246966 2.995055 3.187266 6.837294 3.869761 4.008538 4.284687 3.851920 1.772845 0.000000 5.102500 6.538708 8.283703 2.417798 5.007875 2.679724 5.205914 6.495801 4.436253 1.089082 2.935476 2.160340 2.627013 3.431425 3.935901 4.017811 4.587897 5.846550 4.930159 4.568018 4.798842 6.178625 5.889905 6.567560 6.093872 4.950661 4.987560 0.000000 5.823597 6.544532 9.776822 2.344845 5.334622 3.941860 5.691696 6.388526 5.023559 1.092727 3.712971 2.158818 3.288799 2.801189 5.305340 4.483836 4.136047 5.795382 6.109149 6.142119 4.802226 7.452598 7.478151 8.035354 6.280678 5.318580 5.843627 1.769600 0.000000 4.168283 4.873437 7.100342 4.065651 6.256818 2.883518 6.693861 8.119017 5.193504 2.720406 3.784547 2.150377 1.083052 3.389879 3.500031 2.141903 3.871945 7.205887 4.017147 4.213776 3.375045 5.040693 5.203974 5.542807 7.783286 5.457870 5.484407 2.372829 3.553123 0.000000 4.953697 4.872448 9.967998 3.195626 5.687293 4.645376 6.583460 6.745061 5.150805 2.732802 4.245550 2.155496 3.392401 1.084965 5.785333 3.874079 2.140559 5.817042 5.996141 7.018685 3.377090 7.324092 8.188180 8.303782 7.112766 4.866562 6.080478 3.786178 2.706846 4.291301 0.000000 4.169978 2.871833 7.263506 5.891286 7.871455 4.637533 8.578067 9.799401 6.608549 4.675181 5.481650 3.410955 2.156243 3.871951 4.793490 1.082834 3.407279 8.697146 4.555015 5.648480 2.152829 5.235452 6.225218 6.026593 9.672710 6.511833 6.838732 4.696526 5.393175 2.473000 4.956879 0.000000 4.948259 2.869720 10.082930 5.322553 7.418919 5.893362 8.485748 8.686467 6.567521 4.680426 5.803971 3.412091 3.871787 2.155752 6.644977 3.406350 1.082829 7.577057 6.364875 7.961271 2.154447 7.455981 8.870704 8.631905 9.134699 6.015599 7.318688 5.546164 4.875907 4.954754 2.471625 4.298891 0.000000 5.462642 8.949643 9.295435 3.809403 2.133550 5.074795 3.239678 2.154936 2.859068 5.577606 3.853983 6.046633 6.994426 5.948325 5.731715 7.747083 6.803727 1.079139 5.983871 6.661648 7.640358 7.055571 7.632933 7.794835 3.161468 2.538479 3.656493 6.179724 5.955719 7.352514 5.479056 8.586092 7.037741 0.000000 4.887628 8.491167 4.880684 4.811752 4.853853 2.622719 4.625467 6.791207 4.049548 4.972762 3.457340 5.456061 5.098874 6.656843 2.141260 6.045205 7.414267 6.195064 3.380774 1.083614 7.126815 3.872387 2.147140 3.381778 5.909561 4.901579 3.534780 4.270795 5.905378 4.344032 7.184298 6.141232 8.392713 6.816112 0.000000 2.838684 6.670418 2.869451 6.876956 6.552465 4.608299 7.244539 8.648180 5.180101 7.081166 5.270074 6.486274 5.807619 6.983549 3.419950 5.667514 6.872682 7.517306 2.151137 3.870613 6.224510 1.081801 3.407593 2.156204 8.438246 5.014109 4.586329 7.001558 8.158923 5.701342 7.710278 5.457219 7.527526 7.486755 4.954148 0.000000 5.624221 9.402088 2.878209 7.049866 6.584632 4.569271 6.433608 8.553857 5.652425 7.203988 5.456989 7.368451 6.711874 8.472967 3.413956 7.284929 8.943340 7.900325 3.863446 2.149233 8.385520 3.404848 1.082513 2.155086 7.702849 6.293408 4.796398 6.552540 8.207779 5.962030 9.129525 7.068789 9.886887 8.436377 2.478634 4.301979 0.000000 7.980942 11.791034 10.008479 5.043522 3.133409 6.036379 2.101100 2.154683 4.472123 6.662589 5.082125 7.822601 8.637527 8.348134 6.658762 9.806009 9.545713 3.143786 7.580324 6.814148 10.196650 8.498621 7.803304 8.580389 1.079401 5.193674 4.734818 6.693332 6.900389 8.505428 7.980354 10.516932 10.090512 4.174517 6.374958 9.296933 8.148519 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1540590 0.1373415 0.0826329 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.08D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 8.49D-07 NBFU= 1120 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= 1229 1229 1229 1229 1229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81193572366 -2653.89052025400 -0.078584530346 -2653.89035243763 0.000167816376 -2653.89107988638 -0.000727448750 -2653.89114130870 -0.000061422320 -2653.89114670968 -0.000005400987 -2653.89114808770 -0.000001378017 -2653.89114812923 -0.000000041530 -2653.89114814308 -0.000000013849 -2653.89114814395 -0.000000000871 -2653.89114814387 0.000000000077 -2653.89114814404 -0.000000000165 -2653.89114814 12 2.645852797795e+03 -1.165549732256e+04 3.658496910508e+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. PT48068.300S Fri Jul 23 20:19:16 2021 GINC-CIBELES2-330 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF36 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8911481 RMSD=8.652e-09 Dipole=0.1931015,-0.2903792,-0.4091707 Quadrupole=-4.3397353,-10.3975545,14.7372898,-12.4566627,1.6405179,3.0818326 PG=C01 [X(C17H13Cl3N4S1)] 0 0.3220406047 1.3431875332 1.3718708374 0 5.192265477 1.9900496458 0.864664648 0 -3.2884388466 4.7955463205 -0.7373007949 0 0.3271199375 -2.9095394048 -0.3217536674 0 -2.3151030391 -2.8074379836 1.1143722259 0 -0.5052275035 -0.468987231 -0.9530213131 0 -3.1751499589 -3.2870103372 0.1766341253 0 -2.891808494 -4.7889215812 1.839285974 0 -1.6956152283 -1.5038547222 0.9616560054 0 1.6432190106 -2.3231115544 -1.4792978234 0 -0.6823916641 -1.4567163628 -0.1762922755 0 2.5378653224 -1.257495926 -0.904217857 0 2.5652613601 0.0220203787 -1.4640787916 0 3.3526812467 -1.5261900664 0.200780122 0 -1.2004289052 0.7419699927 -0.8345988362 0 3.3819433579 1.0202678193 -0.9367556247 0 4.1710062016 -0.5410801125 0.7456386822 0 -2.1590003447 -3.7173602339 2.0952726328 0 -0.8924642401 1.6980795592 0.1470574346 0 -2.1647744487 1.0813460428 -1.7939916759 0 4.1690673325 0.7259371554 0.1694681466 0 -1.5217934058 2.9391061144 0.1841046668 0 -2.8150858849 2.3079042899 -1.7674262066 0 -2.482352055 3.2267111258 -0.7764759201 0 -3.49122102 -4.4757801919 0.6565042552 0 -1.1891217533 -1.264666778 1.89880645 0 -2.4756075465 -0.7624609349 0.7871749896 0 1.1604520318 -1.9919668642 -2.3976546344 0 2.2004212906 -3.2384384761 -1.6932010203 0 1.9333403986 0.2498854456 -2.3136400518 0 3.3455858295 -2.5137741133 0.6499753224 0 3.3904765283 2.0119538234 -1.3715149951 0 4.7975164578 -0.7549493321 1.6025305641 0 -1.5185558662 -3.5525602917 2.9480406502 0 -2.4020964936 0.3575104363 -2.5646795066 0 -1.2655880212 3.658353572 0.9504830641 0 -3.5655052307 2.5454727072 -2.5105721993 0 -4.1750892792 -5.1346114728 0.1433063336