Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization imibenconazole_cis CONF133 octanol EM64L-G16RevC.01 24-Aug-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 scf=xqc 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-2614600/Gau-3935.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614600/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF1 #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=2,8=3,13=1,38=5,53=25/2,8 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=2,8=3,13=1,38=5,53=25/2,8 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 CONF133 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 1.7263 1.7324 1.7294 1.8206 1.7535 1.3338 1.4383 1.3356 1.2624 1.3883 1.3077 1.3099 1.3475 1.516 1.0908 1.0885 1.4973 1.0908 1.0895 1.3925 1.3897 1.3841 1.0825 1.3881 1.0831 1.3962 1.3961 1.3878 1.0817 1.3842 1.0816 1.0789 1.3842 1.3836 1.0831 1.3849 1.0813 1.385 1.0813 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 103.5592 120.5427 110.0578 129.3714 123.903 102.5444 102.735 111.4107 108.2117 109.8315 108.8797 111.0785 107.2922 111.9931 107.2287 106.1176 112.0773 111.2743 107.8398 122.1807 111.2939 126.4909 120.6651 120.6297 118.6999 121.0459 119.6259 119.3282 121.0441 120.0172 118.9387 120.3112 121.8105 117.6349 119.1227 120.2752 120.602 119.0873 120.155 120.7575 109.8248 123.1043 127.0698 119.4827 118.7178 121.7955 121.4441 119.2 119.3496 119.4443 119.5559 120.9999 118.9045 120.2354 120.86 119.2848 119.8308 120.8835 119.2055 119.8591 120.9351 114.836 121.8435 123.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 103.885 -19.4575 -134.5121 -0.6779 -178.673 178.5771 0.3331 -62.1165 178.22 61.3928 115.7496 -3.9138 -120.741 -0.4799 179.872 -178.5235 1.8284 171.0611 -11.2626 126.7042 -59.0979 -0.087 179.8844 0.3912 -179.9782 -0.1895 179.8396 -56.9965 125.1142 62.2703 -115.619 -179.7937 2.3169 -73.1946 105.9604 47.3707 -133.4743 168.2145 -12.6305 179.097 -0.9638 -0.0741 179.8651 -179.1713 0.7492 0.0001 179.9206 0.0243 179.9029 -179.915 -0.0365 0.1219 179.9691 -179.7995 0.0477 -5.9605 174.785 179.6042 0.3498 -174.5253 4.5563 -0.1788 178.9029 -179.8807 0.1015 0.2411 -179.7767 179.8087 -0.1735 -0.0376 179.9803 -179.6621 0.3621 -0.4022 179.622 0.0668 179.7244 -179.0136 0.6441 -179.4788 0.2798 0.4969 -179.7446 179.6407 -0.1163 -0.0132 -179.7702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2614.9242896430 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 1.37D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.93D-07 NBFU= 657 Berny optimization. local minimum Step number 42 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00252 0.00281 0.00477 0.00778 0.01347 0.01516 0.01656 0.01924 0.02071 0.02153 0.02209 0.02228 0.02254 0.02261 0.02264 0.02276 0.02277 0.02283 0.02290 0.02291 0.02315 0.02337 0.02392 0.02565 0.02607 0.02746 0.03339 0.04326 0.05146 0.05294 0.06265 0.06744 0.06985 0.08329 0.09621 0.11444 0.13405 0.14371 0.15154 0.15392 0.15819 0.15962 0.16003 0.16010 0.16024 0.16045 0.16207 0.17529 0.17860 0.19580 0.21737 0.21835 0.22806 0.23071 0.23331 0.23719 0.24275 0.24585 0.24700 0.24913 0.25086 0.25320 0.25864 0.26766 0.27771 0.29143 0.29810 0.30463 0.31597 0.32186 0.32472 0.34127 0.34332 0.34733 0.35105 0.35387 0.35644 0.35697 0.35762 0.35820 0.35840 0.36005 0.36124 0.36160 0.37015 0.38271 0.39625 0.40285 0.43268 0.43350 0.44094 0.45210 0.46509 0.47480 0.47705 0.47902 0.48112 0.48599 0.49335 0.49606 0.51940 0.53466 0.54015 0.58491 0.61631 0.64994 0.86810 -9.92647966e-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 3.32778 3.34242 3.33411 3.49353 3.35512 2.56948 2.74350 2.54512 2.39728 2.64775 2.49540 2.50082 2.57459 2.88069 2.06240 2.06050 2.84593 2.05818 2.06485 2.63998 2.64366 2.63301 2.04702 2.62997 2.05010 2.65370 2.64895 2.62511 2.04629 2.63006 2.04632 2.03923 2.63015 2.62374 2.04770 2.62383 2.04418 2.62969 2.04572 2.03971 1.76780 2.10996 1.91483 2.25811 2.15479 1.79090 1.79810 1.96850 1.88070 1.89934 1.90281 1.91421 1.89685 1.99207 1.88474 1.79311 1.94987 1.94403 1.89133 2.10168 1.99652 2.18428 2.10173 2.10898 2.07247 2.11311 2.08926 2.08072 2.11277 2.09222 2.07816 2.13956 2.08561 2.05399 2.07323 2.10485 2.10498 2.07303 2.10604 2.10412 1.91993 2.14318 2.22007 2.09485 2.06333 2.12500 2.12084 2.06647 2.09585 2.08177 2.07975 2.12166 2.07027 2.09906 2.11384 2.07695 2.10075 2.10548 2.07725 2.08678 2.11914 2.00100 2.12739 2.15479 1.15308 -1.02647 -3.02303 0.20156 -2.90157 3.12227 0.00402 -1.19800 2.98414 0.93028 1.91516 -0.18589 -2.23975 -0.00521 3.13844 -3.12088 0.02276 -3.06096 0.03779 1.32862 -1.91157 -0.00164 3.13674 0.00389 -3.13987 -0.00136 -3.13968 -0.71867 2.46348 1.36965 -1.73138 -2.83854 0.34361 -2.03750 1.10449 0.10701 -3.03418 2.22491 -0.91628 3.13747 0.01122 -0.00451 -3.13076 -3.13264 0.00046 0.00935 -3.14074 -0.00693 -3.13157 3.11939 -0.00524 -0.00257 3.13888 -3.13574 0.00571 -0.08668 3.05431 -3.13136 0.00963 -3.06858 0.08013 -0.02079 3.12792 -3.12696 0.01404 -0.00233 3.13867 3.13165 -0.00936 -0.00980 3.13238 -3.13817 -0.00098 0.00401 3.14120 0.01798 -3.12848 -3.13085 0.00589 3.13829 -0.00721 0.00114 3.13883 3.13411 -0.00356 -0.00261 -3.14028 0.00003 0.00001 -0.00002 -0.00011 0.00008 0.00004 -0.00007 0.00017 0.00024 -0.00005 0.00002 0.00000 0.00004 -0.00003 0.00013 -0.00001 -0.00021 -0.00006 0.00003 -0.00010 -0.00001 0.00003 -0.00011 0.00006 0.00002 0.00008 0.00017 0.00006 -0.00003 0.00005 -0.00002 0.00000 0.00011 0.00011 0.00001 0.00003 0.00003 0.00016 -0.00002 0.00001 -0.00007 0.00010 0.00001 -0.00011 -0.00005 -0.00002 0.00004 0.00001 -0.00001 0.00006 -0.00002 -0.00006 0.00002 -0.00018 0.00010 0.00002 -0.00003 0.00008 0.00003 0.00015 -0.00003 -0.00013 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00008 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00006 0.00000 0.00005 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00007 -0.00002 -0.00005 0.00002 0.00005 -0.00007 -0.00001 0.00000 0.00001 -0.00008 0.00008 0.00000 0.00002 -0.00000 -0.00002 -0.00003 0.00006 -0.00001 -0.00005 -0.00001 -0.00010 -0.00014 -0.00001 0.00002 -0.00004 0.00004 0.00007 0.00002 0.00017 0.00004 0.00012 -0.00001 0.00028 0.00024 0.00006 0.00000 0.00008 0.00006 -0.00011 0.00002 0.00002 0.00004 0.00009 0.00012 0.00007 0.00010 0.00005 0.00008 0.00005 -0.00004 0.00002 -0.00007 0.00009 -0.00000 -0.00007 -0.00007 0.00002 0.00002 0.00007 0.00005 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00008 0.00007 -0.00003 0.00005 0.00004 -0.00000 -0.00002 0.00005 0.00002 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00007 -0.00005 0.00003 0.00005 0.00004 0.00000 0.00005 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00006 -0.00004 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00010 -0.00008 -0.00008 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0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00010 -0.00008 -0.00008 -0.00004 -0.00000 0.00002 -0.00006 -0.00002 -0.00003 -0.00002 0.00007 0.00006 0.00007 0.00006 0.00002 -0.00002 -0.00006 0.00013 0.00009 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00008 -0.00002 0.00007 -0.00004 0.00008 -0.00002 -0.00007 -0.00007 0.00003 0.00003 0.00008 0.00007 -0.00002 -0.00003 -0.00003 -0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00002 0.00009 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00008 -0.00006 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 3.32779 3.34242 3.33411 3.49352 3.35513 2.56948 2.74350 2.54512 2.39729 2.64774 2.49540 2.50081 2.57459 2.88069 2.06241 2.06050 2.84592 2.05817 2.06485 2.63998 2.64365 2.63300 2.04701 2.62998 2.05010 2.65370 2.64896 2.62511 2.04628 2.63006 2.04632 2.03923 2.63016 2.62374 2.04770 2.62383 2.04418 2.62970 2.04572 2.03971 1.76778 2.10997 1.91483 2.25811 2.15479 1.79091 1.79810 1.96850 1.88070 1.89934 1.90282 1.91421 1.89685 1.99207 1.88475 1.79310 1.94985 1.94405 1.89134 2.10167 1.99653 2.18427 2.10172 2.10899 2.07247 2.11312 2.08925 2.08072 2.11277 2.09223 2.07816 2.13955 2.08562 2.05398 2.07323 2.10484 2.10498 2.07303 2.10604 2.10411 1.91993 2.14318 2.22007 2.09484 2.06334 2.12500 2.12084 2.06647 2.09585 2.08177 2.07975 2.12166 2.07027 2.09907 2.11383 2.07695 2.10075 2.10548 2.07725 2.08678 2.11914 2.00100 2.12739 2.15479 1.15298 -1.02655 -3.02311 0.20152 -2.90158 3.12229 0.00397 -1.19802 2.98412 0.93026 1.91523 -0.18582 -2.23968 -0.00515 3.13845 -3.12090 0.02270 -3.06083 0.03788 1.32862 -1.91161 -0.00160 3.13675 0.00385 -3.13986 -0.00135 -3.13966 -0.71869 2.46351 1.36964 -1.73135 -2.83855 0.34364 -2.03742 1.10447 0.10708 -3.03421 2.22499 -0.91630 3.13740 0.01115 -0.00448 -3.13073 -3.13256 0.00053 0.00932 -3.14077 -0.00696 -3.13157 3.11936 -0.00525 -0.00256 3.13886 -3.13572 0.00570 -0.08662 3.05429 -3.13127 0.00964 -3.06856 0.08013 -0.02081 3.12788 -3.12692 0.01406 -0.00231 3.13866 3.13161 -0.00937 -0.00981 3.13240 -3.13825 -0.00104 0.00401 3.14122 0.01799 -3.12848 -3.13082 0.00589 3.13829 -0.00722 0.00112 3.13880 3.13410 -0.00356 -0.00260 -3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000068 0.001435 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.871002e-07 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 1.7643 1.8487 1.7755 1.3597 1.4518 1.3468 1.2686 1.4011 1.3205 1.3234 1.3624 1.5244 1.0914 1.0904 1.506 1.0891 1.0927 1.397 1.399 1.3933 1.0832 1.3917 1.0849 1.4043 1.4018 1.3891 1.0828 1.3918 1.0829 1.0791 1.3918 1.3884 1.0836 1.3885 1.0817 1.3916 1.0825 1.0794 -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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 38 101.2873 120.8916 109.7117 129.3804 123.4605 102.6113 103.0233 112.7866 107.7562 108.8241 109.0232 109.6761 108.6814 114.1375 107.9878 102.7374 111.7192 111.3848 108.3654 120.4172 114.3922 125.1498 120.4205 120.8358 118.7437 121.0724 119.7056 119.2163 121.0529 119.8754 119.0699 122.588 119.4965 117.6848 118.7874 120.5988 120.6065 118.7759 120.6671 120.557 110.0039 122.7952 127.2008 120.0261 118.2204 121.7535 121.5152 118.4 120.0836 119.2767 119.161 121.5623 118.618 120.2674 121.1141 119.0002 120.364 120.6352 119.0179 119.5638 121.4179 114.6491 121.8903 123.4604 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 66.0666 -58.8124 -173.207 11.5485 -166.2479 178.8929 0.2306 -68.6402 170.9787 53.3011 109.7305 -10.6506 -128.3282 -0.2985 179.8192 -178.8134 1.3043 -175.3802 2.1651 76.1243 -109.5251 -0.0938 179.7219 0.2227 -179.9014 -0.0778 -179.8903 -41.177 141.1472 78.475 -99.2008 -162.6366 19.6876 -116.7403 63.2827 6.1314 -173.8456 127.478 -52.4991 179.7639 0.6429 -0.2586 -179.3796 -179.4871 0.0264 0.5355 -179.951 -0.3973 -179.4256 178.7279 -0.3004 -0.1474 179.8445 -179.6647 0.3271 -4.9663 174.9993 -179.4137 0.5519 -175.8167 4.5909 -1.1913 179.2163 -179.1618 0.8046 -0.1336 179.8328 179.4303 -0.5361 -0.5616 179.472 -179.8039 -0.0563 0.2299 179.9775 1.0301 -179.2484 -179.3843 0.3372 179.8106 -0.4131 0.0652 179.8414 179.5712 -0.2039 -0.1495 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0448876524 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 7.053470 0.000000 5.362664 12.385184 0.000000 5.085014 6.883775 8.443080 0.000000 6.010006 9.601621 7.486121 3.041310 0.000000 2.965428 7.589064 5.903225 2.650741 3.490064 0.000000 6.463419 10.416977 7.213543 3.633233 1.333780 3.747446 0.000000 8.157528 11.020108 9.252320 4.394331 2.164787 5.508562 2.237412 0.000000 4.661685 8.653134 6.735136 2.702508 1.438273 2.483589 2.407763 3.569583 0.000000 4.908050 6.007288 8.705348 1.820643 4.676854 2.937706 4.981765 6.022344 4.193298 0.000000 3.902921 7.641572 6.743822 1.753483 2.441042 1.262443 2.986829 4.425370 1.515969 2.808271 0.000000 4.869914 4.510125 9.398641 2.756506 5.722553 3.753785 6.245306 7.133285 5.019583 1.497276 3.710366 0.000000 3.880906 3.983948 8.856494 3.385761 6.020892 3.627765 6.670134 7.698114 5.025439 2.511504 3.799540 1.392506 0.000000 6.165394 3.985866 10.776378 3.704783 6.739423 5.115383 7.270177 7.885956 6.183656 2.508639 4.960240 1.389680 2.393507 0.000000 2.702226 8.607798 4.518771 3.966608 3.966814 1.388296 4.042133 6.034149 2.948299 4.281429 2.340158 5.047517 4.732295 6.427185 0.000000 4.541584 2.700197 9.793924 4.618313 7.219769 4.911613 7.965892 8.864035 6.173974 3.788850 5.075135 2.417153 1.384063 2.773855 5.908018 0.000000 6.616340 2.698714 11.574250 4.862512 7.837366 6.104794 8.482400 9.032873 7.158999 3.790211 6.003691 2.418150 2.774398 1.388062 7.348994 2.412616 0.000000 7.143280 10.002039 8.727678 3.597129 1.335609 4.687299 2.187407 1.309881 2.507906 5.360496 3.519022 6.315995 6.719705 7.143854 5.271217 7.826810 8.200464 0.000000 1.726348 8.496362 3.975304 4.997496 5.186809 2.415189 5.379279 7.308750 3.998688 5.094632 3.447340 5.541835 4.899115 6.922389 1.396165 5.856685 7.644604 6.450727 0.000000 3.984621 9.939023 3.983465 4.650388 3.848292 2.433075 3.535347 5.698540 3.238020 5.143238 3.037823 6.142546 6.008765 7.484354 1.396122 7.240728 8.517428 5.175098 2.388863 0.000000 5.911847 1.732432 11.117891 5.224864 8.035213 6.006700 8.775925 9.462983 7.141464 4.274885 6.037508 2.777696 2.389822 2.389727 7.114685 1.387798 1.384192 8.493893 7.173318 8.398363 0.000000 2.681947 9.698790 2.691864 6.300694 6.080488 3.690027 6.133886 8.138904 4.991661 6.423874 4.673102 6.902713 6.230586 8.277674 2.429390 7.114372 8.976880 7.359175 1.384236 2.773741 8.452100 0.000000 4.492302 10.993751 2.700720 6.024564 4.976038 3.698420 4.585326 6.715945 4.399131 6.460008 4.374686 7.395419 7.141379 8.754844 2.424619 8.298821 9.735283 6.260185 2.766058 1.383575 9.520876 2.410004 0.000000 3.968078 10.875428 1.729402 6.722465 5.979002 4.174499 5.788520 7.866943 5.145197 6.998962 5.033262 7.712246 7.224506 9.094026 2.789391 8.233035 9.928685 7.264503 2.384809 2.388937 9.533778 1.384914 1.384962 0.000000 7.732249 11.199476 8.358872 4.343846 2.060727 4.972361 1.307665 1.347511 3.441142 5.759237 4.098228 7.036552 7.608884 7.905085 5.347397 8.879237 9.140293 2.075997 6.685623 4.798485 9.564110 7.423814 5.764984 7.013839 0.000000 4.852356 8.245601 7.412114 2.905822 2.058890 3.140696 3.287727 3.886739 1.090774 4.489710 2.134968 5.043422 4.930448 6.117632 3.694090 5.914896 6.946214 2.627359 4.512145 4.184160 6.845035 5.538984 5.272272 5.854690 4.106889 0.000000 4.406136 9.273746 5.796803 3.673259 2.077455 2.658544 2.723734 4.147838 1.088535 4.968715 2.161028 5.770463 5.601781 7.018778 2.568099 6.719541 7.951579 3.200528 3.483560 2.655953 7.808136 4.254226 3.600561 4.290730 3.851514 1.755153 0.000000 4.305829 6.503533 7.827785 2.383476 4.763353 2.361390 4.887165 6.294821 4.178355 1.090784 2.677541 2.158552 2.769037 3.309771 3.560573 4.106719 4.494922 5.666439 4.338283 4.409991 4.798516 5.605787 5.658538 6.153952 5.817796 4.664823 4.758359 0.000000 5.936538 6.484776 9.450137 2.367060 5.093326 3.805435 5.231578 6.105586 4.886616 1.089467 3.595114 2.147675 3.408895 2.618103 5.104983 4.559451 4.001474 5.644149 6.015627 5.790315 4.780704 7.300326 7.111253 7.764757 5.823534 5.239306 5.717000 1.762067 0.000000 2.832687 4.834409 7.807536 3.304744 5.536980 2.819822 6.165425 7.402631 4.396071 2.713598 3.195558 2.145050 1.082515 3.376291 3.775508 2.134293 3.856903 6.385321 3.839875 5.108062 3.369781 5.167423 6.174263 6.187384 7.220575 4.379297 4.812942 2.640640 3.756941 0.000000 7.005660 4.832837 11.332656 3.873906 6.863586 5.590690 7.283377 7.752684 6.525364 2.717108 5.332543 2.147164 3.379891 1.083114 6.937409 3.856920 2.134195 7.165106 7.586386 7.859107 3.367093 8.936149 9.168459 9.638466 7.774293 6.531086 7.428607 3.592183 2.376624 4.277837 0.000000 4.242716 2.849264 9.600742 5.334906 7.674997 5.242487 8.470467 9.440850 6.498954 4.654262 5.510777 3.396297 2.143698 3.855596 6.046399 1.081744 3.393222 8.331731 5.756725 7.428114 2.150495 6.912046 8.365412 8.130565 9.454069 6.181040 6.907305 4.829837 5.512248 2.459674 4.938661 0.000000 7.690688 2.850995 12.639947 5.704155 8.681664 7.128778 9.315664 9.716805 8.095118 4.653641 6.972525 3.395793 3.855984 2.145904 8.395589 3.394683 1.081592 8.943669 8.719543 9.534031 2.148746 10.051474 10.769762 10.991754 9.882320 7.857055 8.932550 5.407549 4.676118 4.938492 2.455513 4.289500 0.000000 7.315190 9.666378 9.309029 3.803918 2.126512 5.118322 3.213532 2.140961 2.845046 5.621494 3.894056 6.357808 6.678162 7.100132 5.776151 7.649525 8.027024 1.078940 6.831949 5.869394 8.263587 7.791176 6.954644 7.834360 3.134823 2.521083 3.582509 6.060968 5.969135 6.410404 7.178075 8.114948 8.734957 0.000000 4.845379 10.242089 4.835124 4.337093 3.228150 2.667950 2.630045 4.854859 3.019309 4.986715 2.921945 6.170547 6.267007 7.440060 2.144230 7.575234 8.581787 4.515396 3.373140 1.083110 8.627340 3.856761 2.134575 3.368819 3.838861 4.082029 2.646337 4.352592 5.476580 5.484608 7.675526 7.894587 9.548977 5.341127 0.000000 2.818522 9.812518 2.843487 7.131590 7.053000 4.555971 7.181086 9.139789 5.888286 7.152604 5.557329 7.457689 6.631801 8.802592 3.405399 7.348156 9.369887 8.303678 2.143066 3.855026 8.710146 1.081300 3.392446 2.150225 8.471607 6.319122 5.151930 6.342372 8.069729 5.572437 9.539322 6.998465 10.442705 8.662826 4.938054 0.000000 5.573569 11.998857 2.858769 6.693473 5.294907 4.567622 4.694130 6.778162 4.979500 7.208663 5.107370 8.254477 8.102390 9.587790 3.399155 9.299666 10.631644 6.507512 3.847297 2.138177 10.490227 3.392571 1.081274 2.150492 5.730880 5.902488 4.175524 6.422850 7.761198 7.167461 9.922245 9.407501 11.646569 7.289625 2.452347 4.290429 0.000000 8.498858 12.045505 8.686104 5.164374 3.100855 5.696619 2.088669 2.139356 4.425132 6.404443 4.950995 7.765125 8.419121 8.594478 5.989237 9.724116 9.881543 3.117157 7.345665 5.269235 10.379030 7.992537 6.118634 7.444374 1.078845 5.158545 4.744868 6.396214 6.339666 8.043479 8.374730 10.333788 10.591785 4.147387 4.228592 9.061827 5.920920 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1925637 0.0933296 0.0662612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.913104 0.000000 5.422391 9.034489 0.000000 4.574121 7.011301 8.519176 0.000000 4.921370 8.913489 7.866896 3.016616 0.000000 3.061728 6.455811 5.958402 2.653713 3.600759 0.000000 5.907601 9.909617 8.087911 3.574058 1.359711 4.023075 0.000000 6.948094 10.621802 9.907511 4.317083 2.187387 5.660494 2.258442 0.000000 3.503855 7.705849 6.713919 2.776953 1.451798 2.481884 2.446124 3.605251 0.000000 4.819052 6.058021 8.689091 1.848694 4.762375 2.884999 5.196803 6.144895 4.214166 0.000000 3.348310 6.881299 6.794071 1.775452 2.479067 1.268584 3.106658 4.474598 1.524394 2.802637 0.000000 4.085277 4.552088 8.387843 2.821831 5.480333 3.135132 6.160383 7.046695 4.620411 1.506001 3.299457 0.000000 3.843972 4.024306 7.579330 3.865673 6.205629 3.149468 6.822047 8.000892 5.131570 2.519980 3.793274 1.397017 0.000000 4.298266 4.023555 9.188065 3.367742 5.880295 4.148379 6.765402 7.254286 5.081030 2.526852 4.037982 1.398962 2.405918 0.000000 2.747351 6.708914 4.560316 3.990242 4.189492 1.401130 4.569309 6.358492 2.920117 4.227743 2.352128 4.226454 3.878106 5.168767 0.000000 3.836537 2.731530 7.648363 5.020580 7.165555 4.158023 7.916844 9.005456 5.971985 3.807535 4.816933 2.429460 1.393327 2.789094 4.579126 0.000000 4.290312 2.732106 9.253969 4.641426 6.878413 4.960412 7.863245 8.338706 5.923183 3.810798 5.009318 2.429523 2.788880 1.391720 5.718473 2.427075 0.000000 5.696193 9.409259 9.035233 3.560850 1.346818 4.747863 2.213159 1.323375 2.530374 5.403141 3.526714 6.097632 7.008632 6.234528 5.418110 7.910869 7.222949 0.000000 1.760988 6.103416 4.014578 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3.411178 2.156366 3.871921 4.785909 1.082849 3.407155 8.714281 4.547102 5.636799 2.152677 5.224647 6.210595 6.012838 9.672194 6.519935 6.821029 4.695515 5.390144 2.473301 4.956749 0.000000 4.900893 2.870179 10.038467 5.323674 7.415288 5.875910 8.487099 8.715316 6.536194 4.681311 5.786158 3.412067 3.871733 2.155646 6.615925 3.406412 1.082864 7.590856 6.324065 7.934284 2.154532 7.410463 8.837286 8.590631 9.155271 5.972797 7.268214 5.546674 4.878161 4.954880 2.471208 4.298850 0.000000 5.491963 8.981885 9.308989 3.801236 2.133730 5.079050 3.239650 2.154683 2.860611 5.573039 3.854547 6.051809 7.010837 5.953119 5.741942 7.771390 6.818678 1.079113 6.004234 6.665225 7.664274 7.075955 7.639360 7.808373 3.161310 2.540967 3.657398 6.174760 5.945869 7.368674 5.473480 8.615356 7.051601 0.000000 4.887432 8.471188 4.880435 4.812052 4.838395 2.622015 4.586451 6.759758 4.057350 4.975712 3.459357 5.448909 5.092816 6.643862 2.141031 6.033141 7.396892 6.178944 3.380534 1.083596 7.109883 3.872179 2.147134 3.381597 5.865703 4.921921 3.554058 4.279770 5.912585 4.344987 7.171810 6.130354 8.372969 6.812065 0.000000 2.837734 6.628501 2.870338 6.873411 6.540600 4.607520 7.210292 8.641224 5.173395 7.073658 5.265405 6.466411 5.797768 6.948072 3.419250 5.648634 6.829154 7.521894 2.150588 3.870350 6.188356 1.081733 3.407589 2.156442 8.410676 5.034859 4.558204 7.003111 8.149835 5.707243 7.671282 5.447554 7.475607 7.511399 4.953872 0.000000 5.624021 9.370031 2.877642 7.049557 6.566599 4.568746 6.387114 8.520471 5.657627 7.204909 5.457364 7.357285 6.702911 8.452758 3.413642 7.267073 8.916280 7.886083 3.863267 2.149225 8.359437 3.404667 1.082547 2.154914 7.651535 6.319427 4.805263 6.560636 8.212237 5.963078 9.109268 7.052729 9.855467 8.439136 2.478816 4.302029 0.000000 7.969393 11.800906 9.946192 5.063754 3.133405 6.014241 2.101129 2.154715 4.472125 6.679912 5.076556 7.835317 8.638937 8.371443 6.624181 9.807217 9.566255 3.143835 7.550219 6.762982 10.206953 8.457929 7.744133 8.526401 1.079366 5.194428 4.736130 6.697953 6.934201 8.498035 8.014125 10.511452 10.117039 4.174351 6.319362 9.259335 8.081041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551808 0.1372445 0.0828497 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= 653 653 653 653 653 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 2598.3454929814 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448880130 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2565.0806239732 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434494732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2625.5575307371 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0464856546 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2607.4666079582 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454293762 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2594.7338858993 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0446337293 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.9749676642 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449861920 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2601.9128166382 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450479422 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2605.4295094726 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451529810 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2608.3833381689 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451623679 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2621.3987076393 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0452300195 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2631.1591653181 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453343335 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2647.7144998115 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0457052139 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2661.2192115428 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0462285305 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2665.9117796628 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0465466479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.4393963910 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484111548 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2696.0158344514 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475105479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2674.6317205316 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0467401448 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2685.8236566244 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0473299670 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2712.7700450483 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491042117 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.9871959632 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487291511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2705.1771713972 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486577355 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2703.7632795280 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486194382 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2702.7878533641 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485477180 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.6884521776 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484635854 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2700.6467692937 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483979666 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2691.2844930983 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478163103 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2700.9231996323 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484276788 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.4403879135 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484545316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.7641788462 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482110727 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.5711794023 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484646605 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2700.5479463973 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483940945 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2700.1503868092 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483713362 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.4106538024 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484504970 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.5027389773 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484588232 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.4486052030 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484551178 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.1909797067 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486386845 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.9424425584 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483694034 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2701.6921585766 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484822761 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2683.9981531571 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474054027 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.9041276528 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481131254 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.4444277455 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483373045 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= 7.16D-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 -2653.20525804927 -2653.41524692342 -0.209988874152 -2653.73789040662 -0.322643483200 -2653.77282924680 -0.034938840182 -2653.79975162648 -0.026922379678 -2653.80039144971 -0.000639823235 -2653.80049104088 -0.000099591169 -2653.80049981912 -0.000008778237 -2653.80050045310 -0.000000633977 -2653.80050065520 -0.000000202104 -2653.80050066310 -0.000000007902 -2653.80050066476 -0.000000001654 -2653.80050066518 -0.000000000420 -2653.80050066493 0.000000000250 -2653.80050066488 0.000000000044 -2653.80050066 15 2.647001492189e+03 -1.149095447705e+04 3.575281268903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679545132 LenY= 3679075222 Requested convergence on RMS density matrix=1.00D-08 within 32 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. -6.03525053e-02 4.46126561e-01 -2.88759955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013707088 0.005622994 0.004467939 0.013111824 0.006305420 0.005674145 -0.011376379 0.010275472 -0.002387836 0.002862622 -0.010325581 0.003783240 0.003933028 0.006954527 0.008125130 0.004596262 0.003217711 -0.005923964 -0.006664512 0.007763057 -0.015828148 -0.002974140 -0.015319304 0.003507761 0.000773975 0.007704767 0.005845770 0.002373657 0.000362766 -0.007342327 -0.001089406 -0.001330819 0.003613602 -0.001359059 -0.000577591 -0.002134895 -0.004570907 0.003596541 0.000343577 0.000979324 -0.004475050 -0.001750703 -0.001375430 0.000051460 -0.000034230 -0.000982315 0.004645787 0.001843977 0.003873019 -0.003432232 -0.000865435 0.007533870 0.001327385 0.014333826 -0.006377994 -0.000528562 -0.002122431 -0.003256062 -0.004685332 -0.002187361 -0.006641790 -0.003041632 -0.002690628 0.000476003 0.005094821 0.000788380 -0.003770527 -0.003087266 -0.001475815 0.005713070 -0.004888529 0.001356951 -0.009481747 -0.010985211 -0.009700021 0.000411711 -0.000679131 0.000989636 -0.000517274 0.000103643 -0.001228395 -0.000854026 0.000695279 0.000931697 0.000290423 -0.001012989 0.000257145 -0.000723895 0.000114714 0.000020548 -0.000277876 -0.001147331 -0.000628889 0.000406856 0.001011709 0.000467779 0.001262368 -0.000065251 0.000185256 0.000454364 0.000596862 -0.000041456 0.001051010 -0.000395111 0.000523090 0.000117561 0.000521254 0.000107076 -0.001233719 0.000265439 -0.000353654 -0.000400974 -0.000254687 -0.000470339 0.015828148 0.004947373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80364061624 -2653.80798439485 -0.004343778609 -2653.80800606788 -0.000021673033 -2653.80802700703 -0.000020939147 -2653.80802865552 -0.000001648490 -2653.80802905077 -0.000000395254 -2653.80802909217 -0.000000041397 -2653.80802909570 -0.000000003534 -2653.80802909626 -0.000000000556 -2653.80802909633 -0.000000000078 -2653.80802909629 0.000000000045 -2653.80802909593 0.000000000364 -2653.80802910 12 2.646230377250e+03 -1.165957925651e+04 3.660152625458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679545132 LenY= 3679075222 Requested convergence on RMS density matrix=1.00D-08 within 32 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) PT344349.200S Wed Aug 25 02:10:49 2021 7.77405368e-02 2.53302605e-01 4.16675516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8080291 5.567E-9 1.04E-4 -3.4297918,-11.5850281,15.01482,-12.5843435,2.2574341,3.1516243 C01 [X(C17H13Cl3N4S1)] 0.2042082 -0.2340795 -0.383836 0.000073231 0.000020439 -0.000026281 -0.000013948 -0.000000925 0.000045559 0.000063570 0.000014423 0.000009354 0.000160445 -0.000018173 0.000079296 0.000287287 0.000029876 -0.000322181 -0.000109270 0.000276337 -0.000197823 -0.000248468 0.000087523 0.000114959 0.000124881 -0.000045479 -0.000104684 -0.000181506 -0.000126179 -0.000072164 -0.000084852 0.000100957 0.000022299 0.000003822 -0.000157256 0.000050472 0.000115452 -0.000110837 -0.000304280 -0.000216397 -0.000028183 0.000042364 -0.000103200 -0.000042287 0.000019963 0.000189652 -0.000147177 0.000201972 -0.000008471 0.000002356 -0.000028415 0.000035947 -0.000047293 0.000014914 -0.000189446 0.000021841 0.000406581 -0.000067822 -0.000099045 0.000105572 -0.000028290 -0.000011946 -0.000119207 0.000055018 0.000096898 0.000019116 0.000030878 0.000040347 0.000032558 -0.000123573 -0.000031898 -0.000086870 -0.000006453 0.000147556 0.000028995 0.000061138 -0.000033132 -0.000054554 0.000100533 0.000082001 0.000080704 0.000006280 -0.000026256 -0.000079488 0.000043132 0.000053406 0.000064574 -0.000012711 -0.000053765 0.000034950 0.000072353 -0.000038580 0.000069155 -0.000008111 -0.000014975 0.000011881 0.000004145 -0.000040366 -0.000025464 -0.000004759 0.000033222 -0.000016021 0.000002924 0.000026902 -0.000001514 0.000008142 0.000010235 -0.000027025 -0.000028595 0.000061286 -0.000009340 -0.000004764 -0.000016791 0.000023299 0.000001807 -0.000015064 -0.000003223 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-FLEROVIO PAULAPLA Optimization imibenconazole_cis CONF133 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 CONF133 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/CONF133/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 1.7643 1.8487 1.7755 1.3597 1.4518 1.3468 1.2686 1.4011 1.3205 1.3234 1.3624 1.5244 1.0914 1.0904 1.506 1.0891 1.0927 1.397 1.399 1.3933 1.0832 1.3917 1.0849 1.4043 1.4018 1.3891 1.0828 1.3918 1.0829 1.0791 1.3918 1.3884 1.0836 1.3885 1.0817 1.3916 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 38 101.2873 120.8916 109.7117 129.3804 123.4605 102.6113 103.0233 112.7866 107.7562 108.8241 109.0232 109.6761 108.6814 114.1375 107.9878 102.7374 111.7192 111.3848 108.3654 120.4172 114.3922 125.1498 120.4205 120.8358 118.7437 121.0724 119.7056 119.2163 121.0529 119.8754 119.0699 122.588 119.4965 117.6848 118.7874 120.5988 120.6065 118.7759 120.6671 120.557 110.0039 122.7952 127.2008 120.0261 118.2204 121.7535 121.5152 118.4 120.0836 119.2767 119.161 121.5623 118.618 120.2674 121.1141 119.0002 120.364 120.6352 119.0179 119.5638 121.4179 114.6491 121.8903 123.4604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 66.0666 -58.8124 -173.207 11.5485 -166.2479 178.8929 0.2306 -68.6402 170.9787 53.3011 109.7305 -10.6506 -128.3282 -0.2985 179.8192 -178.8134 1.3043 -175.3802 2.1651 76.1243 -109.5251 -0.0938 179.7219 0.2227 -179.9014 -0.0778 -179.8903 -41.177 141.1472 78.475 -99.2008 -162.6366 19.6876 -116.7403 63.2827 6.1314 -173.8456 127.478 -52.4991 179.7639 0.6429 -0.2586 -179.3796 -179.4871 0.0264 0.5355 -179.951 -0.3973 -179.4256 178.7279 -0.3004 -0.1474 179.8445 -179.6647 0.3271 -4.9663 174.9993 -179.4137 0.5519 -175.8167 4.5909 -1.1913 179.2163 -179.1618 0.8046 -0.1336 179.8328 179.4303 -0.5361 -0.5616 179.472 -179.8039 -0.0563 0.2299 179.9775 1.0301 -179.2484 -179.3843 0.3372 179.8106 -0.4131 0.0652 179.8414 179.5712 -0.2039 -0.1495 -179.9246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00064 0.00177 0.00355 0.00504 0.00861 0.00933 0.01467 0.01684 0.01710 0.01716 0.01737 0.01798 0.02033 0.02143 0.02198 0.02307 0.02395 0.02460 0.02536 0.02563 0.02699 0.02821 0.02836 0.02862 0.02913 0.03210 0.03245 0.03684 0.04816 0.05029 0.05354 0.05798 0.06490 0.06705 0.07293 0.08976 0.09180 0.10793 0.11175 0.11187 0.11444 0.11578 0.11638 0.11806 0.12140 0.12399 0.12541 0.13113 0.14644 0.15139 0.15353 0.15554 0.16422 0.16916 0.17064 0.18008 0.18371 0.19044 0.19257 0.19312 0.19485 0.20394 0.20835 0.21562 0.22652 0.23291 0.23467 0.24865 0.25041 0.25246 0.25406 0.29158 0.29722 0.30526 0.31581 0.33355 0.33675 0.33971 0.34035 0.34552 0.34847 0.35500 0.35798 0.35901 0.35998 0.36106 0.36177 0.36355 0.36913 0.37131 0.37231 0.37889 0.40204 0.40986 0.41882 0.41971 0.44268 0.44765 0.45738 0.46289 0.46300 0.46605 0.48137 0.49794 0.50501 0.50845 0.55418 0.73656 Angle between quadratic step and forces= 70.36 degrees. 1 2 3 0.04353880 0.00056085 0.00000007 0.00025573 0.00000123 0.00000123 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 3.32778 3.34242 3.33411 3.49353 3.35512 2.56948 2.74350 2.54512 2.39728 2.64775 2.49540 2.50082 2.57459 2.88069 2.06240 2.06050 2.84593 2.05818 2.06485 2.63998 2.64366 2.63301 2.04702 2.62997 2.05010 2.65370 2.64895 2.62511 2.04629 2.63006 2.04632 2.03923 2.63015 2.62374 2.04770 2.62383 2.04418 2.62969 2.04572 2.03971 1.76780 2.10996 1.91483 2.25811 2.15479 1.79090 1.79810 1.96850 1.88070 1.89934 1.90281 1.91421 1.89685 1.99207 1.88474 1.79311 1.94987 1.94403 1.89133 2.10168 1.99652 2.18428 2.10173 2.10898 2.07247 2.11311 2.08926 2.08072 2.11277 2.09222 2.07816 2.13956 2.08561 2.05399 2.07323 2.10485 2.10498 2.07303 2.10604 2.10412 1.91993 2.14318 2.22007 2.09485 2.06333 2.12500 2.12084 2.06647 2.09585 2.08177 2.07975 2.12166 2.07027 2.09906 2.11384 2.07695 2.10075 2.10548 2.07725 2.08678 2.11914 2.00100 2.12739 2.15479 1.15308 -1.02647 -3.02303 0.20156 -2.90157 3.12227 0.00402 -1.19800 2.98414 0.93028 1.91516 -0.18589 -2.23975 -0.00521 3.13844 -3.12088 0.02276 -3.06096 0.03779 1.32862 -1.91157 -0.00164 3.13674 0.00389 -3.13987 -0.00136 -3.13968 -0.71867 2.46348 1.36965 -1.73138 -2.83854 0.34361 -2.03750 1.10449 0.10701 -3.03418 2.22491 -0.91628 3.13747 0.01122 -0.00451 -3.13076 -3.13264 0.00046 0.00935 -3.14074 -0.00693 -3.13157 3.11939 -0.00524 -0.00257 3.13888 -3.13574 0.00571 -0.08668 3.05431 -3.13136 0.00963 -3.06858 0.08013 -0.02079 3.12792 -3.12696 0.01404 -0.00233 3.13867 3.13165 -0.00936 -0.00980 3.13238 -3.13817 -0.00098 0.00401 3.14120 0.01798 -3.12848 -3.13085 0.00589 3.13829 -0.00721 0.00114 3.13883 3.13411 -0.00356 -0.00261 -3.14028 0.00003 0.00001 -0.00002 -0.00011 0.00008 0.00004 -0.00007 0.00017 0.00024 -0.00005 0.00002 0.00000 0.00004 -0.00003 0.00013 -0.00001 -0.00021 -0.00006 0.00003 -0.00010 -0.00001 0.00003 -0.00011 0.00006 0.00002 0.00008 0.00017 0.00006 -0.00003 0.00005 -0.00002 0.00000 0.00011 0.00011 0.00001 0.00003 0.00003 0.00016 -0.00002 0.00001 -0.00007 0.00010 0.00001 -0.00011 -0.00005 -0.00002 0.00004 0.00001 -0.00001 0.00006 -0.00002 -0.00006 0.00002 -0.00018 0.00010 0.00002 -0.00003 0.00008 0.00003 0.00015 -0.00003 -0.00013 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00008 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00006 0.00000 0.00005 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00007 -0.00002 -0.00005 0.00002 0.00005 -0.00007 -0.00001 0.00000 0.00001 -0.00008 0.00008 0.00000 0.00002 -0.00000 -0.00002 -0.00003 0.00006 -0.00001 -0.00005 -0.00001 -0.00010 -0.00014 -0.00001 0.00002 -0.00004 0.00004 0.00007 0.00002 0.00017 0.00004 0.00012 -0.00001 0.00028 0.00024 0.00006 0.00000 0.00008 0.00006 -0.00011 0.00002 0.00002 0.00004 0.00009 0.00012 0.00007 0.00010 0.00005 0.00008 0.00005 -0.00004 0.00002 -0.00007 0.00009 -0.00000 -0.00007 -0.00007 0.00002 0.00002 0.00007 0.00005 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00008 0.00007 -0.00003 0.00005 0.00004 -0.00000 -0.00002 0.00005 0.00002 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00007 -0.00005 0.00003 0.00005 0.00004 0.00000 0.00005 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00006 -0.00004 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00009 -0.00001 -0.00052 -0.00018 0.00023 -0.00069 0.00062 0.00037 -0.00058 -0.00008 -0.00025 0.00021 -0.00004 0.00024 -0.00008 -0.00021 -0.00014 0.00022 -0.00027 -0.00024 -0.00028 -0.00017 0.00035 -0.00002 0.00070 0.00052 0.00004 -0.00015 -0.00000 -0.00005 0.00003 0.00013 0.00024 0.00008 0.00010 0.00008 0.00033 -0.00002 0.00004 -0.00039 0.00089 -0.00010 -0.00067 0.00081 0.00003 0.00016 0.00257 -0.00044 0.00008 -0.00140 -0.00110 0.00024 0.00076 0.00100 -0.00110 -0.00145 0.00093 -0.00010 0.00003 0.00173 -0.00191 -0.00136 0.00143 -0.00007 0.00038 -0.00023 -0.00015 -0.00023 0.00047 -0.00025 -0.00126 0.00133 -0.00036 -0.00007 -0.00016 0.00021 0.00027 0.00004 -0.00031 -0.00009 -0.00072 0.00082 0.00029 -0.00035 0.00006 0.00018 0.00005 -0.00023 0.00014 0.00016 -0.00030 0.00020 0.00012 -0.00032 0.00001 0.00008 -0.00010 -0.00021 0.00031 -0.00010 0.00002 0.00012 -0.00014 -0.01470 -0.01411 -0.01389 -0.00085 0.00326 0.00162 -0.00319 -0.00690 -0.00644 -0.00653 -0.00103 -0.00057 -0.00066 0.00361 0.00166 -0.00175 -0.00370 0.01455 0.01006 -0.00211 -0.00573 0.00182 0.00138 -0.00231 -0.00025 0.00025 0.00070 0.03174 0.03602 0.03188 0.03616 0.03068 0.03496 -0.01135 -0.01642 -0.01058 -0.01565 -0.01108 -0.01614 -0.00456 -0.00444 0.00040 0.00052 0.00574 0.00386 0.00075 -0.00113 -0.00205 -0.00051 -0.00217 -0.00063 -0.00022 -0.00180 0.00164 0.00006 -0.00046 -0.00420 0.00300 -0.00074 0.00318 0.00228 -0.00031 -0.00121 0.00453 0.00261 0.00298 0.00107 -0.00341 -0.00149 -0.00183 0.00008 -0.00270 -0.00162 0.00098 0.00205 0.00109 0.00008 0.00201 0.00100 0.00032 -0.00017 -0.00077 -0.00125 -0.00134 -0.00085 -0.00032 0.00017 0.00008 -0.00009 -0.00001 -0.00052 -0.00018 0.00023 -0.00069 0.00062 0.00037 -0.00058 -0.00008 -0.00025 0.00021 -0.00004 0.00024 -0.00008 -0.00021 -0.00014 0.00022 -0.00027 -0.00024 -0.00028 -0.00017 0.00035 -0.00002 0.00070 0.00052 0.00004 -0.00015 -0.00000 -0.00005 0.00003 0.00013 0.00024 0.00008 0.00010 0.00008 0.00033 -0.00002 0.00004 -0.00039 0.00088 -0.00010 -0.00068 0.00081 0.00003 0.00016 0.00257 -0.00044 0.00008 -0.00140 -0.00110 0.00024 0.00076 0.00100 -0.00110 -0.00145 0.00093 -0.00010 0.00003 0.00173 -0.00191 -0.00136 0.00143 -0.00008 0.00038 -0.00023 -0.00015 -0.00023 0.00047 -0.00025 -0.00126 0.00133 -0.00036 -0.00007 -0.00016 0.00021 0.00027 0.00004 -0.00031 -0.00009 -0.00072 0.00082 0.00029 -0.00036 0.00006 0.00018 0.00005 -0.00023 0.00014 0.00016 -0.00030 0.00020 0.00012 -0.00032 0.00001 0.00008 -0.00010 -0.00021 0.00031 -0.00010 0.00002 0.00012 -0.00014 -0.01469 -0.01411 -0.01389 -0.00086 0.00326 0.00162 -0.00319 -0.00690 -0.00644 -0.00653 -0.00103 -0.00057 -0.00066 0.00361 0.00166 -0.00175 -0.00370 0.01454 0.01006 -0.00211 -0.00573 0.00182 0.00138 -0.00231 -0.00025 0.00025 0.00070 0.03174 0.03602 0.03188 0.03616 0.03068 0.03496 -0.01135 -0.01642 -0.01058 -0.01565 -0.01108 -0.01614 -0.00456 -0.00444 0.00040 0.00052 0.00574 0.00386 0.00075 -0.00113 -0.00205 -0.00051 -0.00217 -0.00063 -0.00022 -0.00180 0.00164 0.00006 -0.00046 -0.00420 0.00300 -0.00074 0.00319 0.00229 -0.00031 -0.00121 0.00453 0.00261 0.00298 0.00107 -0.00341 -0.00149 -0.00183 0.00008 -0.00270 -0.00162 0.00098 0.00205 0.00109 0.00008 0.00201 0.00100 0.00032 -0.00017 -0.00077 -0.00125 -0.00134 -0.00085 -0.00032 0.00017 3.32787 3.34233 3.33410 3.49300 3.35493 2.56971 2.74282 2.54574 2.39765 2.64717 2.49532 2.50057 2.57479 2.88065 2.06264 2.06043 2.84572 2.05804 2.06507 2.63971 2.64342 2.63273 2.04685 2.63032 2.05008 2.65439 2.64947 2.62515 2.04614 2.63005 2.04627 2.03926 2.63029 2.62398 2.04778 2.62393 2.04426 2.63002 2.04569 2.03975 1.76741 2.11084 1.91473 2.25744 2.15561 1.79093 1.79826 1.97107 1.88026 1.89942 1.90141 1.91311 1.89709 1.99283 1.88575 1.79200 1.94842 1.94496 1.89123 2.10170 1.99825 2.18236 2.10037 2.11041 2.07239 2.11349 2.08903 2.08056 2.11254 2.09269 2.07791 2.13830 2.08693 2.05362 2.07316 2.10469 2.10519 2.07330 2.10608 2.10380 1.91984 2.14246 2.22089 2.09514 2.06298 2.12506 2.12102 2.06652 2.09562 2.08191 2.07991 2.12136 2.07047 2.09919 2.11352 2.07696 2.10083 2.10538 2.07704 2.08709 2.11904 2.00103 2.12750 2.15465 1.13839 -1.04059 -3.03692 0.20070 -2.89831 3.12389 0.00084 -1.20490 2.97770 0.92375 1.91413 -0.18646 -2.24041 -0.00160 3.14010 -3.12263 0.01907 -3.04642 0.04785 1.32650 -1.91730 0.00018 3.13812 0.00158 -3.14012 -0.00111 -3.13898 -0.68693 2.49951 1.40152 -1.69523 -2.80786 0.37857 -2.04885 1.08807 0.09643 -3.04983 2.21383 -0.93243 3.13292 0.00678 -0.00411 -3.13025 -3.12690 0.00432 0.01010 3.14132 -0.00899 -3.13208 3.11722 -0.00587 -0.00279 3.13708 -3.13410 0.00577 -0.08714 3.05011 -3.12836 0.00889 -3.06539 0.08241 -0.02110 3.12670 -3.12243 0.01666 0.00065 3.13974 3.12824 -0.01085 -0.01163 3.13246 -3.14087 -0.00260 0.00499 -3.13993 0.01907 -3.12839 -3.12884 0.00688 3.13861 -0.00738 0.00037 3.13757 3.13277 -0.00440 -0.00293 -3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000068 0.157794 0.043554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.555590e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.4444277455 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483373045 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.913104 0.000000 5.422391 9.034489 0.000000 4.574121 7.011301 8.519176 0.000000 4.921370 8.913489 7.866896 3.016616 0.000000 3.061728 6.455811 5.958402 2.653713 3.600759 0.000000 5.907601 9.909617 8.087911 3.574058 1.359711 4.023075 0.000000 6.948094 10.621802 9.907511 4.317083 2.187387 5.660494 2.258442 0.000000 3.503855 7.705849 6.713919 2.776953 1.451798 2.481884 2.446124 3.605251 0.000000 4.819052 6.058021 8.689091 1.848694 4.762375 2.884999 5.196803 6.144895 4.214166 0.000000 3.348310 6.881299 6.794071 1.775452 2.479067 1.268584 3.106658 4.474598 1.524394 2.802637 0.000000 4.085277 4.552088 8.387843 2.821831 5.480333 3.135132 6.160383 7.046695 4.620411 1.506001 3.299457 0.000000 3.843972 4.024306 7.579330 3.865673 6.205629 3.149468 6.822047 8.000892 5.131570 2.519980 3.793274 1.397017 0.000000 4.298266 4.023555 9.188065 3.367742 5.880295 4.148379 6.765402 7.254286 5.081030 2.526852 4.037982 1.398962 2.405918 0.000000 2.747351 6.708914 4.560316 3.990242 4.189492 1.401130 4.569309 6.358492 2.920117 4.227743 2.352128 4.226454 3.878106 5.168767 0.000000 3.836537 2.731530 7.648363 5.020580 7.165555 4.158023 7.916844 9.005456 5.971985 3.807535 4.816933 2.429460 1.393327 2.789094 4.579126 0.000000 4.290312 2.732106 9.253969 4.641426 6.878413 4.960412 7.863245 8.338706 5.923183 3.810798 5.009318 2.429523 2.788880 1.391720 5.718473 2.427075 0.000000 5.696193 9.409259 9.035233 3.560850 1.346818 4.747863 2.213159 1.323375 2.530374 5.403141 3.526714 6.097632 7.008632 6.234528 5.418110 7.910869 7.222949 0.000000 1.760988 6.103416 4.014578 4.786976 4.813951 2.460611 5.454386 6.990161 3.396917 5.018055 3.175118 4.630157 4.157582 5.300334 1.404276 4.445366 5.533040 5.897035 0.000000 4.034187 7.850453 4.021465 4.929529 4.843589 2.421196 4.858502 6.916674 3.812770 5.117764 3.355616 5.315985 4.850701 6.401444 1.401764 5.598311 6.992292 6.166249 2.401262 0.000000 4.049558 1.768734 8.511178 5.316296 7.444590 4.942556 8.364233 9.135727 6.306299 4.289379 5.321537 2.783406 2.394837 2.395567 5.441098 1.389146 1.391767 7.985014 5.124922 6.618928 0.000000 2.712228 6.777391 2.723483 6.152233 5.862730 3.733377 6.406277 8.010182 4.510099 6.356308 4.486359 5.921298 5.275237 6.578753 2.442603 5.365280 6.657035 6.956138 1.391816 2.788634 6.073072 0.000000 4.541510 8.403001 2.733516 6.258914 5.875712 3.702056 5.890036 7.933617 4.823348 6.434026 4.609593 6.476514 5.844508 7.501818 2.434616 6.365925 7.923306 7.176543 2.780722 1.388423 7.391544 2.424602 0.000000 4.003154 7.907887 1.764335 6.762188 6.309549 4.194416 6.576822 8.420379 5.100128 6.947665 5.050889 6.716765 6.008741 7.561015 2.795983 6.248689 7.760963 7.515930 2.390858 2.395328 7.137350 1.388469 1.391573 0.000000 6.987027 10.838816 9.330824 4.258166 2.092034 5.232045 1.320509 1.362412 3.485892 5.976691 4.202179 7.020513 7.839589 7.484285 5.863394 8.947130 8.630425 2.102399 6.695540 6.176565 9.282246 7.656100 7.190006 7.858354 0.000000 3.070071 7.223858 6.959112 3.137217 2.065244 3.049142 3.316819 3.915971 1.091374 4.519931 2.144629 4.643940 5.200896 4.818894 3.412019 5.842199 5.496372 2.646197 3.476535 4.505655 5.954873 4.575686 5.396738 5.410781 4.142671 0.000000 3.516960 8.105422 5.807485 3.705007 2.078024 2.645529 2.691819 4.183343 1.090372 4.954472 2.152207 5.295469 5.564137 5.872303 2.549628 6.338057 6.607463 3.247635 2.973969 3.196081 6.800456 3.848349 4.011544 4.274061 3.853300 1.772664 0.000000 5.101165 6.538125 8.289772 2.418158 5.012488 2.684645 5.212178 6.494940 4.442188 1.089141 2.941151 2.160612 2.626172 3.432203 3.940566 4.016969 4.588246 5.844496 4.932027 4.575183 4.798413 6.181592 5.896787 6.572752 6.097616 4.948801 5.000643 0.000000 5.810620 6.543454 9.775113 2.345712 5.344420 3.941660 5.715092 6.402836 5.022390 1.092674 3.713779 2.159172 3.286263 2.803984 5.303796 4.481553 4.137528 5.797799 6.102163 6.145069 4.801417 7.446406 7.480010 8.033166 6.306703 5.299778 5.847959 1.769207 0.000000 4.176952 4.873260 7.105354 4.070641 6.261536 2.890559 6.687819 8.124087 5.199954 2.720024 3.791254 2.150551 1.083236 3.389971 3.504780 2.142001 3.872036 7.214954 4.022745 4.216030 3.375048 5.046099 5.206117 5.546795 7.780355 5.469554 5.487045 2.371189 3.549347 0.000000 4.912773 4.872346 9.937015 3.193050 5.684057 4.628853 6.593234 6.768345 5.121224 2.734104 4.227064 2.155457 3.392330 1.084865 5.761773 3.873935 2.140327 5.821518 5.963155 6.999499 3.376765 7.289744 8.165093 8.274108 7.137589 4.816673 6.042946 3.787631 2.712369 4.291406 0.000000 4.171603 2.871154 7.249967 5.897607 7.874793 4.636982 8.567892 9.813767 6.606236 4.675387 5.482383 3.411178 2.156366 3.871921 4.785909 1.082849 3.407155 8.714281 4.547102 5.636799 2.152677 5.224647 6.210595 6.012838 9.672194 6.519935 6.821029 4.695515 5.390144 2.473301 4.956749 0.000000 4.900893 2.870179 10.038467 5.323674 7.415288 5.875910 8.487099 8.715316 6.536194 4.681311 5.786158 3.412067 3.871733 2.155646 6.615925 3.406412 1.082864 7.590856 6.324065 7.934284 2.154532 7.410463 8.837286 8.590631 9.155271 5.972797 7.268214 5.546674 4.878161 4.954880 2.471208 4.298850 0.000000 5.491963 8.981885 9.308989 3.801236 2.133730 5.079050 3.239650 2.154683 2.860611 5.573039 3.854547 6.051809 7.010837 5.953119 5.741942 7.771390 6.818678 1.079113 6.004234 6.665225 7.664274 7.075955 7.639360 7.808373 3.161310 2.540967 3.657398 6.174760 5.945869 7.368674 5.473480 8.615356 7.051601 0.000000 4.887432 8.471188 4.880435 4.812052 4.838395 2.622015 4.586451 6.759758 4.057350 4.975712 3.459357 5.448909 5.092816 6.643862 2.141031 6.033141 7.396892 6.178944 3.380534 1.083596 7.109883 3.872179 2.147134 3.381597 5.865703 4.921921 3.554058 4.279770 5.912585 4.344987 7.171810 6.130354 8.372969 6.812065 0.000000 2.837734 6.628501 2.870338 6.873411 6.540600 4.607520 7.210292 8.641224 5.173395 7.073658 5.265405 6.466411 5.797768 6.948072 3.419250 5.648634 6.829154 7.521894 2.150588 3.870350 6.188356 1.081733 3.407589 2.156442 8.410676 5.034859 4.558204 7.003111 8.149835 5.707243 7.671282 5.447554 7.475607 7.511399 4.953872 0.000000 5.624021 9.370031 2.877642 7.049557 6.566599 4.568746 6.387114 8.520471 5.657627 7.204909 5.457364 7.357285 6.702911 8.452758 3.413642 7.267073 8.916280 7.886083 3.863267 2.149225 8.359437 3.404667 1.082547 2.154914 7.651535 6.319427 4.805263 6.560636 8.212237 5.963078 9.109268 7.052729 9.855467 8.439136 2.478816 4.302029 0.000000 7.969393 11.800906 9.946192 5.063754 3.133405 6.014241 2.101129 2.154715 4.472125 6.679912 5.076556 7.835317 8.638937 8.371443 6.624181 9.807217 9.566255 3.143835 7.550219 6.762982 10.206953 8.457929 7.744133 8.526401 1.079366 5.194428 4.736130 6.697953 6.934201 8.498035 8.014125 10.511452 10.117039 4.174351 6.319362 9.259335 8.081041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551808 0.1372445 0.0828497 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= 7.16D-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 -2653.80802909642 -2653.80802909589 0.000000000528 -2653.80802910 2 2.646230377830e+03 -1.165957925994e+04 3.660152628310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679545132 LenY= 3679075222 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 3680501760 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 3.81D+02 6.95D+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= 5.78D+01 1.07D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.26D-01 5.42D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.46D-03 3.90D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.05D-05 2.92D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.28D-08 1.45D-05. 66 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.31D-11 5.07D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 5.95D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.269 -31.919 453.389 -54.625 -21.273 321.430 418.045 -40.782 511.290 -70.406 -34.554 395.316 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101675.300S Wed Aug 25 03:56:55 2021 7.77403554e-02 2.53302845e-01 4.16675472e-01 3.81268691e+02 -3.19192025e+01 4.53389262e+02 -5.46251790e+01 -2.12726496e+01 3.21429683e+02 -7.2163 -6.1935 -0.0011 0.0010 0.0019 4.1264 7.9624 20.1543 23.5195 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 -3.9272 19.2724 23.4666 35.1182 42.0097 51.4028 55.4124 67.0649 83.8404 96.0806 118.2497 134.0551 170.0503 172.2718 202.8643 242.5092 261.5329 291.2487 303.9072 317.4725 334.6442 367.8043 372.5933 396.2402 406.6255 417.0592 422.4053 450.1456 469.1970 500.1907 511.2982 560.0287 577.7498 634.9878 642.9195 644.7729 659.7806 667.6713 683.7672 690.5145 718.6682 733.1757 743.8406 794.2032 821.1337 831.5491 837.3206 840.4423 852.8000 870.8115 879.6673 895.2014 907.1758 942.5112 959.6334 965.3623 968.2656 982.9305 1026.4173 1027.9245 1062.4044 1092.4672 1107.6430 1110.1474 1133.3565 1139.9978 1165.2477 1189.1928 1192.3656 1204.6459 1220.9937 1226.8740 1242.7198 1280.4330 1282.5960 1285.4371 1294.1593 1320.3126 1337.5967 1341.2263 1370.7425 1386.3348 1408.5916 1431.4081 1455.4088 1466.5900 1479.0687 1488.6322 1516.4178 1531.3953 1584.1837 1613.1751 1614.8408 1629.0945 1686.1345 3069.7848 3079.7578 3130.9514 3133.0827 3170.3804 3185.4198 3189.2997 3198.2010 3200.9300 3206.7340 3210.5809 3250.1676 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-3.4297934,-11.5850272,15.0148207,-12.5843425,2.2574333,3.1516231 C01 [X(C17H13Cl3N4S1)] 0.2042081 -0.2340798 -0.383836 -0.5432314 0.1386872 -0.4219519 0.1086924 -0.1262456 0.1108962 -0.4514206 0.0981488 -0.4654543 -0.4752395 -0.4208891 -0.2166006 -0.4751675 -0.6845622 -0.2516689 -0.2532761 -0.2634705 -0.2582664 -0.3836981 0.4681321 -0.0329587 0.4821089 -0.9304907 0.0011505 0.0033942 -0.0549334 -0.1201264 -0.5940165 0.2856186 -0.0266952 0.4180215 -0.6730987 -0.1293768 0.1494816 -0.1619351 -0.1085337 -0.2712217 -0.378178 0.2248301 -0.2210233 -0.765834 0.1811403 0.1188093 0.0193999 -0.1172656 -0.9391204 0.5653197 0.0823832 1.0650898 -2.2072159 0.1427876 -0.0276104 0.4706029 -0.5701498 -0.1966564 0.2388551 -0.1437032 0.0755507 -0.3606678 0.1595998 0.0696069 0.4551507 -0.5681462 -0.6103488 -0.2701336 -0.0516404 -0.2510214 -0.8952261 0.1327622 -0.1621673 -0.0222005 -0.5618112 0.2640289 0.3975271 -0.047078 0.3904906 0.6804204 -0.1864683 0.0031614 0.1129635 0.1043142 0.5937968 0.2501473 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0.000087521 0.000114945 0.000124880 -0.000045471 -0.000104688 -0.000181499 -0.000126171 -0.000072167 -0.000084851 0.000100955 0.000022296 0.000003824 -0.000157253 0.000050468 0.000115454 -0.000110829 -0.000304272 -0.000216397 -0.000028195 0.000042365 -0.000103202 -0.000042283 0.000019957 0.000189650 -0.000147178 0.000201966 -0.000008473 0.000002356 -0.000028417 0.000035942 -0.000047302 0.000014913 -0.000189449 0.000021827 0.000406583 -0.000067817 -0.000099046 0.000105578 -0.000028290 -0.000011948 -0.000119207 0.000055020 0.000096903 0.000019118 0.000030872 0.000040351 0.000032554 -0.000123569 -0.000031896 -0.000086864 -0.000006454 0.000147555 0.000028992 0.000061140 -0.000033140 -0.000054545 0.000100532 0.000082001 0.000080705 0.000006279 -0.000026256 -0.000079488 0.000043132 0.000053405 0.000064575 -0.000012712 -0.000053766 0.000034950 0.000072354 -0.000038580 0.000069156 -0.000008111 -0.000014973 0.000011881 0.000004145 -0.000040365 -0.000025464 -0.000004759 0.000033223 -0.000016021 0.000002924 0.000026903 -0.000001515 0.000008142 0.000010235 -0.000027025 -0.000028595 0.000061285 -0.000009341 -0.000004763 -0.000016791 0.000023299 0.000001807 -0.000015062 -0.000003224 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-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 CONF133 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 2699.4444277455 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483373045 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.913104 0.000000 5.422391 9.034489 0.000000 4.574121 7.011301 8.519176 0.000000 4.921370 8.913489 7.866896 3.016616 0.000000 3.061728 6.455811 5.958402 2.653713 3.600759 0.000000 5.907601 9.909617 8.087911 3.574058 1.359711 4.023075 0.000000 6.948094 10.621802 9.907511 4.317083 2.187387 5.660494 2.258442 0.000000 3.503855 7.705849 6.713919 2.776953 1.451798 2.481884 2.446124 3.605251 0.000000 4.819052 6.058021 8.689091 1.848694 4.762375 2.884999 5.196803 6.144895 4.214166 0.000000 3.348310 6.881299 6.794071 1.775452 2.479067 1.268584 3.106658 4.474598 1.524394 2.802637 0.000000 4.085277 4.552088 8.387843 2.821831 5.480333 3.135132 6.160383 7.046695 4.620411 1.506001 3.299457 0.000000 3.843972 4.024306 7.579330 3.865673 6.205629 3.149468 6.822047 8.000892 5.131570 2.519980 3.793274 1.397017 0.000000 4.298266 4.023555 9.188065 3.367742 5.880295 4.148379 6.765402 7.254286 5.081030 2.526852 4.037982 1.398962 2.405918 0.000000 2.747351 6.708914 4.560316 3.990242 4.189492 1.401130 4.569309 6.358492 2.920117 4.227743 2.352128 4.226454 3.878106 5.168767 0.000000 3.836537 2.731530 7.648363 5.020580 7.165555 4.158023 7.916844 9.005456 5.971985 3.807535 4.816933 2.429460 1.393327 2.789094 4.579126 0.000000 4.290312 2.732106 9.253969 4.641426 6.878413 4.960412 7.863245 8.338706 5.923183 3.810798 5.009318 2.429523 2.788880 1.391720 5.718473 2.427075 0.000000 5.696193 9.409259 9.035233 3.560850 1.346818 4.747863 2.213159 1.323375 2.530374 5.403141 3.526714 6.097632 7.008632 6.234528 5.418110 7.910869 7.222949 0.000000 1.760988 6.103416 4.014578 4.786976 4.813951 2.460611 5.454386 6.990161 3.396917 5.018055 3.175118 4.630157 4.157582 5.300334 1.404276 4.445366 5.533040 5.897035 0.000000 4.034187 7.850453 4.021465 4.929529 4.843589 2.421196 4.858502 6.916674 3.812770 5.117764 3.355616 5.315985 4.850701 6.401444 1.401764 5.598311 6.992292 6.166249 2.401262 0.000000 4.049558 1.768734 8.511178 5.316296 7.444590 4.942556 8.364233 9.135727 6.306299 4.289379 5.321537 2.783406 2.394837 2.395567 5.441098 1.389146 1.391767 7.985014 5.124922 6.618928 0.000000 2.712228 6.777391 2.723483 6.152233 5.862730 3.733377 6.406277 8.010182 4.510099 6.356308 4.486359 5.921298 5.275237 6.578753 2.442603 5.365280 6.657035 6.956138 1.391816 2.788634 6.073072 0.000000 4.541510 8.403001 2.733516 6.258914 5.875712 3.702056 5.890036 7.933617 4.823348 6.434026 4.609593 6.476514 5.844508 7.501818 2.434616 6.365925 7.923306 7.176543 2.780722 1.388423 7.391544 2.424602 0.000000 4.003154 7.907887 1.764335 6.762188 6.309549 4.194416 6.576822 8.420379 5.100128 6.947665 5.050889 6.716765 6.008741 7.561015 2.795983 6.248689 7.760963 7.515930 2.390858 2.395328 7.137350 1.388469 1.391573 0.000000 6.987027 10.838816 9.330824 4.258166 2.092034 5.232045 1.320509 1.362412 3.485892 5.976691 4.202179 7.020513 7.839589 7.484285 5.863394 8.947130 8.630425 2.102399 6.695540 6.176565 9.282246 7.656100 7.190006 7.858354 0.000000 3.070071 7.223858 6.959112 3.137217 2.065244 3.049142 3.316819 3.915971 1.091374 4.519931 2.144629 4.643940 5.200896 4.818894 3.412019 5.842199 5.496372 2.646197 3.476535 4.505655 5.954873 4.575686 5.396738 5.410781 4.142671 0.000000 3.516960 8.105422 5.807485 3.705007 2.078024 2.645529 2.691819 4.183343 1.090372 4.954472 2.152207 5.295469 5.564137 5.872303 2.549628 6.338057 6.607463 3.247635 2.973969 3.196081 6.800456 3.848349 4.011544 4.274061 3.853300 1.772664 0.000000 5.101165 6.538125 8.289772 2.418158 5.012488 2.684645 5.212178 6.494940 4.442188 1.089141 2.941151 2.160612 2.626172 3.432203 3.940566 4.016969 4.588246 5.844496 4.932027 4.575183 4.798413 6.181592 5.896787 6.572752 6.097616 4.948801 5.000643 0.000000 5.810620 6.543454 9.775113 2.345712 5.344420 3.941660 5.715092 6.402836 5.022390 1.092674 3.713779 2.159172 3.286263 2.803984 5.303796 4.481553 4.137528 5.797799 6.102163 6.145069 4.801417 7.446406 7.480010 8.033166 6.306703 5.299778 5.847959 1.769207 0.000000 4.176952 4.873260 7.105354 4.070641 6.261536 2.890559 6.687819 8.124087 5.199954 2.720024 3.791254 2.150551 1.083236 3.389971 3.504780 2.142001 3.872036 7.214954 4.022745 4.216030 3.375048 5.046099 5.206117 5.546795 7.780355 5.469554 5.487045 2.371189 3.549347 0.000000 4.912773 4.872346 9.937015 3.193050 5.684057 4.628853 6.593234 6.768345 5.121224 2.734104 4.227064 2.155457 3.392330 1.084865 5.761773 3.873935 2.140327 5.821518 5.963155 6.999499 3.376765 7.289744 8.165093 8.274108 7.137589 4.816673 6.042946 3.787631 2.712369 4.291406 0.000000 4.171603 2.871154 7.249967 5.897607 7.874793 4.636982 8.567892 9.813767 6.606236 4.675387 5.482383 3.411178 2.156366 3.871921 4.785909 1.082849 3.407155 8.714281 4.547102 5.636799 2.152677 5.224647 6.210595 6.012838 9.672194 6.519935 6.821029 4.695515 5.390144 2.473301 4.956749 0.000000 4.900893 2.870179 10.038467 5.323674 7.415288 5.875910 8.487099 8.715316 6.536194 4.681311 5.786158 3.412067 3.871733 2.155646 6.615925 3.406412 1.082864 7.590856 6.324065 7.934284 2.154532 7.410463 8.837286 8.590631 9.155271 5.972797 7.268214 5.546674 4.878161 4.954880 2.471208 4.298850 0.000000 5.491963 8.981885 9.308989 3.801236 2.133730 5.079050 3.239650 2.154683 2.860611 5.573039 3.854547 6.051809 7.010837 5.953119 5.741942 7.771390 6.818678 1.079113 6.004234 6.665225 7.664274 7.075955 7.639360 7.808373 3.161310 2.540967 3.657398 6.174760 5.945869 7.368674 5.473480 8.615356 7.051601 0.000000 4.887432 8.471188 4.880435 4.812052 4.838395 2.622015 4.586451 6.759758 4.057350 4.975712 3.459357 5.448909 5.092816 6.643862 2.141031 6.033141 7.396892 6.178944 3.380534 1.083596 7.109883 3.872179 2.147134 3.381597 5.865703 4.921921 3.554058 4.279770 5.912585 4.344987 7.171810 6.130354 8.372969 6.812065 0.000000 2.837734 6.628501 2.870338 6.873411 6.540600 4.607520 7.210292 8.641224 5.173395 7.073658 5.265405 6.466411 5.797768 6.948072 3.419250 5.648634 6.829154 7.521894 2.150588 3.870350 6.188356 1.081733 3.407589 2.156442 8.410676 5.034859 4.558204 7.003111 8.149835 5.707243 7.671282 5.447554 7.475607 7.511399 4.953872 0.000000 5.624021 9.370031 2.877642 7.049557 6.566599 4.568746 6.387114 8.520471 5.657627 7.204909 5.457364 7.357285 6.702911 8.452758 3.413642 7.267073 8.916280 7.886083 3.863267 2.149225 8.359437 3.404667 1.082547 2.154914 7.651535 6.319427 4.805263 6.560636 8.212237 5.963078 9.109268 7.052729 9.855467 8.439136 2.478816 4.302029 0.000000 7.969393 11.800906 9.946192 5.063754 3.133405 6.014241 2.101129 2.154715 4.472125 6.679912 5.076556 7.835317 8.638937 8.371443 6.624181 9.807217 9.566255 3.143835 7.550219 6.762982 10.206953 8.457929 7.744133 8.526401 1.079366 5.194428 4.736130 6.697953 6.934201 8.498035 8.014125 10.511452 10.117039 4.174351 6.319362 9.259335 8.081041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551808 0.1372445 0.0828497 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= 7.16D-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 -2653.80802909615 -2653.80802910 1 2.646230377638e+03 -1.165957925835e+04 3.660152626915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679545132 LenY= 3679075222 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. PT766.900S Wed Aug 25 03:57:51 2021 GINC-FLEROVIO PAULAPLA 25-Aug-2021 0 Wavefunction imibenconazole_cis CONF133 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8080291 RMSD=4.945e-09 Dipole=0.2042081,-0.2340799,-0.3838359 Quadrupole=-3.4297941,-11.5850255,15.0148195,-12.5843423,2.257433,3.1516223 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2974399809 1.353444345 1.5399893142 0 5.0900696816 2.225439906 0.9005254274 0 -3.501098553 4.6816608261 -0.4339416943 0 0.4107174901 -2.8821483126 -0.1832373389 0 -2.2061316058 -2.8776881228 1.31744677 0 -0.5308858703 -0.4724451087 -0.7739211467 0 -3.0847160935 -3.3528861296 0.3949009986 0 -2.7198242214 -4.8875619557 2.011125757 0 -1.617219847 -1.5583041856 1.1755756091 0 1.6748487436 -2.2349613531 -1.3667875604 0 -0.6463649839 -1.4679965323 0.0037980071 0 2.5339838749 -1.1315950006 -0.8077617698 0 2.4989402386 0.1464570946 -1.3708004072 0 3.3807234285 -1.3639526033 0.2813378778 0 -1.2649100827 0.7119372932 -0.6269135638 0 3.2843484645 1.1784594691 -0.8614219772 0 4.1687092215 -0.3449649015 0.8082420947 0 -1.9993131725 -3.8079346472 2.2691751522 0 -0.9634529999 1.6719302381 0.3526421803 0 -2.2685969794 1.0216106951 -1.5551686199 0 4.1043777742 0.9191100063 0.2294570257 0 -1.6376423771 2.8877711371 0.4186147373 0 -2.9628033573 2.2227482952 -1.4998192958 0 -2.6362019644 3.1457905561 -0.5109823232 0 -3.3630798408 -4.5585271982 0.8560820098 0 -1.0819829882 -1.3316464871 2.0992881245 0 -2.4167364666 -0.8281257281 1.0470350254 0 1.1582303512 -1.9233930665 -2.273572781 0 2.2673857515 -3.123873623 -1.5962893843 0 1.8414466587 0.3462924928 -2.2081585888 0 3.4230209155 -2.3497538581 0.7322701789 0 3.2442741022 2.1686063072 -1.297959108 0 4.8200805911 -0.5311507026 1.6530165684 0 -1.3346709226 -3.6514790171 3.104793167 0 -2.5016868216 0.2944645065 -2.3240035092 0 -1.3860446919 3.6099169166 1.1836967065 0 -3.7428785805 2.4375815055 -2.2190110567 0 -4.0502417636 -5.21846403 0.3488112255 Gaussian 16 25-Aug-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 CONF133 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 2699.4444277455 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483373045 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.913104 0.000000 5.422391 9.034489 0.000000 4.574121 7.011301 8.519176 0.000000 4.921370 8.913489 7.866896 3.016616 0.000000 3.061728 6.455811 5.958402 2.653713 3.600759 0.000000 5.907601 9.909617 8.087911 3.574058 1.359711 4.023075 0.000000 6.948094 10.621802 9.907511 4.317083 2.187387 5.660494 2.258442 0.000000 3.503855 7.705849 6.713919 2.776953 1.451798 2.481884 2.446124 3.605251 0.000000 4.819052 6.058021 8.689091 1.848694 4.762375 2.884999 5.196803 6.144895 4.214166 0.000000 3.348310 6.881299 6.794071 1.775452 2.479067 1.268584 3.106658 4.474598 1.524394 2.802637 0.000000 4.085277 4.552088 8.387843 2.821831 5.480333 3.135132 6.160383 7.046695 4.620411 1.506001 3.299457 0.000000 3.843972 4.024306 7.579330 3.865673 6.205629 3.149468 6.822047 8.000892 5.131570 2.519980 3.793274 1.397017 0.000000 4.298266 4.023555 9.188065 3.367742 5.880295 4.148379 6.765402 7.254286 5.081030 2.526852 4.037982 1.398962 2.405918 0.000000 2.747351 6.708914 4.560316 3.990242 4.189492 1.401130 4.569309 6.358492 2.920117 4.227743 2.352128 4.226454 3.878106 5.168767 0.000000 3.836537 2.731530 7.648363 5.020580 7.165555 4.158023 7.916844 9.005456 5.971985 3.807535 4.816933 2.429460 1.393327 2.789094 4.579126 0.000000 4.290312 2.732106 9.253969 4.641426 6.878413 4.960412 7.863245 8.338706 5.923183 3.810798 5.009318 2.429523 2.788880 1.391720 5.718473 2.427075 0.000000 5.696193 9.409259 9.035233 3.560850 1.346818 4.747863 2.213159 1.323375 2.530374 5.403141 3.526714 6.097632 7.008632 6.234528 5.418110 7.910869 7.222949 0.000000 1.760988 6.103416 4.014578 4.786976 4.813951 2.460611 5.454386 6.990161 3.396917 5.018055 3.175118 4.630157 4.157582 5.300334 1.404276 4.445366 5.533040 5.897035 0.000000 4.034187 7.850453 4.021465 4.929529 4.843589 2.421196 4.858502 6.916674 3.812770 5.117764 3.355616 5.315985 4.850701 6.401444 1.401764 5.598311 6.992292 6.166249 2.401262 0.000000 4.049558 1.768734 8.511178 5.316296 7.444590 4.942556 8.364233 9.135727 6.306299 4.289379 5.321537 2.783406 2.394837 2.395567 5.441098 1.389146 1.391767 7.985014 5.124922 6.618928 0.000000 2.712228 6.777391 2.723483 6.152233 5.862730 3.733377 6.406277 8.010182 4.510099 6.356308 4.486359 5.921298 5.275237 6.578753 2.442603 5.365280 6.657035 6.956138 1.391816 2.788634 6.073072 0.000000 4.541510 8.403001 2.733516 6.258914 5.875712 3.702056 5.890036 7.933617 4.823348 6.434026 4.609593 6.476514 5.844508 7.501818 2.434616 6.365925 7.923306 7.176543 2.780722 1.388423 7.391544 2.424602 0.000000 4.003154 7.907887 1.764335 6.762188 6.309549 4.194416 6.576822 8.420379 5.100128 6.947665 5.050889 6.716765 6.008741 7.561015 2.795983 6.248689 7.760963 7.515930 2.390858 2.395328 7.137350 1.388469 1.391573 0.000000 6.987027 10.838816 9.330824 4.258166 2.092034 5.232045 1.320509 1.362412 3.485892 5.976691 4.202179 7.020513 7.839589 7.484285 5.863394 8.947130 8.630425 2.102399 6.695540 6.176565 9.282246 7.656100 7.190006 7.858354 0.000000 3.070071 7.223858 6.959112 3.137217 2.065244 3.049142 3.316819 3.915971 1.091374 4.519931 2.144629 4.643940 5.200896 4.818894 3.412019 5.842199 5.496372 2.646197 3.476535 4.505655 5.954873 4.575686 5.396738 5.410781 4.142671 0.000000 3.516960 8.105422 5.807485 3.705007 2.078024 2.645529 2.691819 4.183343 1.090372 4.954472 2.152207 5.295469 5.564137 5.872303 2.549628 6.338057 6.607463 3.247635 2.973969 3.196081 6.800456 3.848349 4.011544 4.274061 3.853300 1.772664 0.000000 5.101165 6.538125 8.289772 2.418158 5.012488 2.684645 5.212178 6.494940 4.442188 1.089141 2.941151 2.160612 2.626172 3.432203 3.940566 4.016969 4.588246 5.844496 4.932027 4.575183 4.798413 6.181592 5.896787 6.572752 6.097616 4.948801 5.000643 0.000000 5.810620 6.543454 9.775113 2.345712 5.344420 3.941660 5.715092 6.402836 5.022390 1.092674 3.713779 2.159172 3.286263 2.803984 5.303796 4.481553 4.137528 5.797799 6.102163 6.145069 4.801417 7.446406 7.480010 8.033166 6.306703 5.299778 5.847959 1.769207 0.000000 4.176952 4.873260 7.105354 4.070641 6.261536 2.890559 6.687819 8.124087 5.199954 2.720024 3.791254 2.150551 1.083236 3.389971 3.504780 2.142001 3.872036 7.214954 4.022745 4.216030 3.375048 5.046099 5.206117 5.546795 7.780355 5.469554 5.487045 2.371189 3.549347 0.000000 4.912773 4.872346 9.937015 3.193050 5.684057 4.628853 6.593234 6.768345 5.121224 2.734104 4.227064 2.155457 3.392330 1.084865 5.761773 3.873935 2.140327 5.821518 5.963155 6.999499 3.376765 7.289744 8.165093 8.274108 7.137589 4.816673 6.042946 3.787631 2.712369 4.291406 0.000000 4.171603 2.871154 7.249967 5.897607 7.874793 4.636982 8.567892 9.813767 6.606236 4.675387 5.482383 3.411178 2.156366 3.871921 4.785909 1.082849 3.407155 8.714281 4.547102 5.636799 2.152677 5.224647 6.210595 6.012838 9.672194 6.519935 6.821029 4.695515 5.390144 2.473301 4.956749 0.000000 4.900893 2.870179 10.038467 5.323674 7.415288 5.875910 8.487099 8.715316 6.536194 4.681311 5.786158 3.412067 3.871733 2.155646 6.615925 3.406412 1.082864 7.590856 6.324065 7.934284 2.154532 7.410463 8.837286 8.590631 9.155271 5.972797 7.268214 5.546674 4.878161 4.954880 2.471208 4.298850 0.000000 5.491963 8.981885 9.308989 3.801236 2.133730 5.079050 3.239650 2.154683 2.860611 5.573039 3.854547 6.051809 7.010837 5.953119 5.741942 7.771390 6.818678 1.079113 6.004234 6.665225 7.664274 7.075955 7.639360 7.808373 3.161310 2.540967 3.657398 6.174760 5.945869 7.368674 5.473480 8.615356 7.051601 0.000000 4.887432 8.471188 4.880435 4.812052 4.838395 2.622015 4.586451 6.759758 4.057350 4.975712 3.459357 5.448909 5.092816 6.643862 2.141031 6.033141 7.396892 6.178944 3.380534 1.083596 7.109883 3.872179 2.147134 3.381597 5.865703 4.921921 3.554058 4.279770 5.912585 4.344987 7.171810 6.130354 8.372969 6.812065 0.000000 2.837734 6.628501 2.870338 6.873411 6.540600 4.607520 7.210292 8.641224 5.173395 7.073658 5.265405 6.466411 5.797768 6.948072 3.419250 5.648634 6.829154 7.521894 2.150588 3.870350 6.188356 1.081733 3.407589 2.156442 8.410676 5.034859 4.558204 7.003111 8.149835 5.707243 7.671282 5.447554 7.475607 7.511399 4.953872 0.000000 5.624021 9.370031 2.877642 7.049557 6.566599 4.568746 6.387114 8.520471 5.657627 7.204909 5.457364 7.357285 6.702911 8.452758 3.413642 7.267073 8.916280 7.886083 3.863267 2.149225 8.359437 3.404667 1.082547 2.154914 7.651535 6.319427 4.805263 6.560636 8.212237 5.963078 9.109268 7.052729 9.855467 8.439136 2.478816 4.302029 0.000000 7.969393 11.800906 9.946192 5.063754 3.133405 6.014241 2.101129 2.154715 4.472125 6.679912 5.076556 7.835317 8.638937 8.371443 6.624181 9.807217 9.566255 3.143835 7.550219 6.762982 10.206953 8.457929 7.744133 8.526401 1.079366 5.194428 4.736130 6.697953 6.934201 8.498035 8.014125 10.511452 10.117039 4.174351 6.319362 9.259335 8.081041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551808 0.1372445 0.0828497 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= 7.16D-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 -2653.80802909615 -2653.80802910 1 2.646230377638e+03 -1.165957925835e+04 3.660152626915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679545132 LenY= 3679075222 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 4.1428 299.27 0.0946 0.000 105 106 0.67290 -2653.65578274 2 Singlet-A 4.6318 267.68 0.0291 0.000 102 106 -0.16898 102 108 -0.10188 105 107 0.60810 105 108 -0.13969 3 Singlet-A 4.7616 260.38 0.1333 0.000 104 106 0.66665 105 108 0.13129 4 Singlet-A 4.7922 258.72 0.0217 0.000 103 108 0.11566 104 106 -0.10786 104 109 -0.11444 105 107 0.18056 105 108 0.63227 5 Singlet-A 5.0101 247.47 0.1491 0.000 103 106 0.50441 104 106 -0.12790 104 107 -0.10050 104 109 0.18133 105 108 0.11728 105 109 0.23919 105 110 -0.21746 105 111 0.11617 6 Singlet-A 5.0702 244.54 0.0263 0.000 101 107 -0.13278 101 108 -0.20849 101 109 0.11603 102 108 0.14452 104 108 0.41215 104 109 0.31544 104 110 0.20866 105 109 -0.18240 7 Singlet-A 5.0904 243.57 0.0147 0.000 103 106 -0.18325 104 108 0.21499 105 109 0.59241 105 110 0.13980 105 112 -0.12470 8 Singlet-A 5.1703 239.80 0.0324 0.000 103 106 0.30226 103 107 0.17808 103 108 0.21472 104 107 0.51889 104 108 0.11152 105 108 -0.11825 9 Singlet-A 5.1908 238.86 0.0010 0.000 105 109 0.10261 105 112 0.65177 10 Singlet-A 5.2095 238.00 0.0756 0.000 102 106 -0.10900 103 106 0.11522 103 108 -0.22394 104 108 -0.19801 104 109 0.11073 105 110 0.56765 105 112 0.10865 PT33471.400S Wed Aug 25 04:32:52 2021 GINC-FLEROVIO PAULAPLA 25-Aug-2021 0 Electronic spectrum imibenconazole_cis CONF133 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8080291 RMSD=4.505e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2974399809 1.353444345 1.5399893142 0 5.0900696816 2.225439906 0.9005254274 0 -3.501098553 4.6816608261 -0.4339416943 0 0.4107174901 -2.8821483126 -0.1832373389 0 -2.2061316058 -2.8776881228 1.31744677 0 -0.5308858703 -0.4724451087 -0.7739211467 0 -3.0847160935 -3.3528861296 0.3949009986 0 -2.7198242214 -4.8875619557 2.011125757 0 -1.617219847 -1.5583041856 1.1755756091 0 1.6748487436 -2.2349613531 -1.3667875604 0 -0.6463649839 -1.4679965323 0.0037980071 0 2.5339838749 -1.1315950006 -0.8077617698 0 2.4989402386 0.1464570946 -1.3708004072 0 3.3807234285 -1.3639526033 0.2813378778 0 -1.2649100827 0.7119372932 -0.6269135638 0 3.2843484645 1.1784594691 -0.8614219772 0 4.1687092215 -0.3449649015 0.8082420947 0 -1.9993131725 -3.8079346472 2.2691751522 0 -0.9634529999 1.6719302381 0.3526421803 0 -2.2685969794 1.0216106951 -1.5551686199 0 4.1043777742 0.9191100063 0.2294570257 0 -1.6376423771 2.8877711371 0.4186147373 0 -2.9628033573 2.2227482952 -1.4998192958 0 -2.6362019644 3.1457905561 -0.5109823232 0 -3.3630798408 -4.5585271982 0.8560820098 0 -1.0819829882 -1.3316464871 2.0992881245 0 -2.4167364666 -0.8281257281 1.0470350254 0 1.1582303512 -1.9233930665 -2.273572781 0 2.2673857515 -3.123873623 -1.5962893843 0 1.8414466587 0.3462924928 -2.2081585888 0 3.4230209155 -2.3497538581 0.7322701789 0 3.2442741022 2.1686063072 -1.297959108 0 4.8200805911 -0.5311507026 1.6530165684 0 -1.3346709226 -3.6514790171 3.104793167 0 -2.5016868216 0.2944645065 -2.3240035092 0 -1.3860446919 3.6099169166 1.1836967065 0 -3.7428785805 2.4375815055 -2.2190110567 0 -4.0502417636 -5.21846403 0.3488112255 Gaussian 16 25-Aug-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 CONF133 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 2699.4444277455 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483373045 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.913104 0.000000 5.422391 9.034489 0.000000 4.574121 7.011301 8.519176 0.000000 4.921370 8.913489 7.866896 3.016616 0.000000 3.061728 6.455811 5.958402 2.653713 3.600759 0.000000 5.907601 9.909617 8.087911 3.574058 1.359711 4.023075 0.000000 6.948094 10.621802 9.907511 4.317083 2.187387 5.660494 2.258442 0.000000 3.503855 7.705849 6.713919 2.776953 1.451798 2.481884 2.446124 3.605251 0.000000 4.819052 6.058021 8.689091 1.848694 4.762375 2.884999 5.196803 6.144895 4.214166 0.000000 3.348310 6.881299 6.794071 1.775452 2.479067 1.268584 3.106658 4.474598 1.524394 2.802637 0.000000 4.085277 4.552088 8.387843 2.821831 5.480333 3.135132 6.160383 7.046695 4.620411 1.506001 3.299457 0.000000 3.843972 4.024306 7.579330 3.865673 6.205629 3.149468 6.822047 8.000892 5.131570 2.519980 3.793274 1.397017 0.000000 4.298266 4.023555 9.188065 3.367742 5.880295 4.148379 6.765402 7.254286 5.081030 2.526852 4.037982 1.398962 2.405918 0.000000 2.747351 6.708914 4.560316 3.990242 4.189492 1.401130 4.569309 6.358492 2.920117 4.227743 2.352128 4.226454 3.878106 5.168767 0.000000 3.836537 2.731530 7.648363 5.020580 7.165555 4.158023 7.916844 9.005456 5.971985 3.807535 4.816933 2.429460 1.393327 2.789094 4.579126 0.000000 4.290312 2.732106 9.253969 4.641426 6.878413 4.960412 7.863245 8.338706 5.923183 3.810798 5.009318 2.429523 2.788880 1.391720 5.718473 2.427075 0.000000 5.696193 9.409259 9.035233 3.560850 1.346818 4.747863 2.213159 1.323375 2.530374 5.403141 3.526714 6.097632 7.008632 6.234528 5.418110 7.910869 7.222949 0.000000 1.760988 6.103416 4.014578 4.786976 4.813951 2.460611 5.454386 6.990161 3.396917 5.018055 3.175118 4.630157 4.157582 5.300334 1.404276 4.445366 5.533040 5.897035 0.000000 4.034187 7.850453 4.021465 4.929529 4.843589 2.421196 4.858502 6.916674 3.812770 5.117764 3.355616 5.315985 4.850701 6.401444 1.401764 5.598311 6.992292 6.166249 2.401262 0.000000 4.049558 1.768734 8.511178 5.316296 7.444590 4.942556 8.364233 9.135727 6.306299 4.289379 5.321537 2.783406 2.394837 2.395567 5.441098 1.389146 1.391767 7.985014 5.124922 6.618928 0.000000 2.712228 6.777391 2.723483 6.152233 5.862730 3.733377 6.406277 8.010182 4.510099 6.356308 4.486359 5.921298 5.275237 6.578753 2.442603 5.365280 6.657035 6.956138 1.391816 2.788634 6.073072 0.000000 4.541510 8.403001 2.733516 6.258914 5.875712 3.702056 5.890036 7.933617 4.823348 6.434026 4.609593 6.476514 5.844508 7.501818 2.434616 6.365925 7.923306 7.176543 2.780722 1.388423 7.391544 2.424602 0.000000 4.003154 7.907887 1.764335 6.762188 6.309549 4.194416 6.576822 8.420379 5.100128 6.947665 5.050889 6.716765 6.008741 7.561015 2.795983 6.248689 7.760963 7.515930 2.390858 2.395328 7.137350 1.388469 1.391573 0.000000 6.987027 10.838816 9.330824 4.258166 2.092034 5.232045 1.320509 1.362412 3.485892 5.976691 4.202179 7.020513 7.839589 7.484285 5.863394 8.947130 8.630425 2.102399 6.695540 6.176565 9.282246 7.656100 7.190006 7.858354 0.000000 3.070071 7.223858 6.959112 3.137217 2.065244 3.049142 3.316819 3.915971 1.091374 4.519931 2.144629 4.643940 5.200896 4.818894 3.412019 5.842199 5.496372 2.646197 3.476535 4.505655 5.954873 4.575686 5.396738 5.410781 4.142671 0.000000 3.516960 8.105422 5.807485 3.705007 2.078024 2.645529 2.691819 4.183343 1.090372 4.954472 2.152207 5.295469 5.564137 5.872303 2.549628 6.338057 6.607463 3.247635 2.973969 3.196081 6.800456 3.848349 4.011544 4.274061 3.853300 1.772664 0.000000 5.101165 6.538125 8.289772 2.418158 5.012488 2.684645 5.212178 6.494940 4.442188 1.089141 2.941151 2.160612 2.626172 3.432203 3.940566 4.016969 4.588246 5.844496 4.932027 4.575183 4.798413 6.181592 5.896787 6.572752 6.097616 4.948801 5.000643 0.000000 5.810620 6.543454 9.775113 2.345712 5.344420 3.941660 5.715092 6.402836 5.022390 1.092674 3.713779 2.159172 3.286263 2.803984 5.303796 4.481553 4.137528 5.797799 6.102163 6.145069 4.801417 7.446406 7.480010 8.033166 6.306703 5.299778 5.847959 1.769207 0.000000 4.176952 4.873260 7.105354 4.070641 6.261536 2.890559 6.687819 8.124087 5.199954 2.720024 3.791254 2.150551 1.083236 3.389971 3.504780 2.142001 3.872036 7.214954 4.022745 4.216030 3.375048 5.046099 5.206117 5.546795 7.780355 5.469554 5.487045 2.371189 3.549347 0.000000 4.912773 4.872346 9.937015 3.193050 5.684057 4.628853 6.593234 6.768345 5.121224 2.734104 4.227064 2.155457 3.392330 1.084865 5.761773 3.873935 2.140327 5.821518 5.963155 6.999499 3.376765 7.289744 8.165093 8.274108 7.137589 4.816673 6.042946 3.787631 2.712369 4.291406 0.000000 4.171603 2.871154 7.249967 5.897607 7.874793 4.636982 8.567892 9.813767 6.606236 4.675387 5.482383 3.411178 2.156366 3.871921 4.785909 1.082849 3.407155 8.714281 4.547102 5.636799 2.152677 5.224647 6.210595 6.012838 9.672194 6.519935 6.821029 4.695515 5.390144 2.473301 4.956749 0.000000 4.900893 2.870179 10.038467 5.323674 7.415288 5.875910 8.487099 8.715316 6.536194 4.681311 5.786158 3.412067 3.871733 2.155646 6.615925 3.406412 1.082864 7.590856 6.324065 7.934284 2.154532 7.410463 8.837286 8.590631 9.155271 5.972797 7.268214 5.546674 4.878161 4.954880 2.471208 4.298850 0.000000 5.491963 8.981885 9.308989 3.801236 2.133730 5.079050 3.239650 2.154683 2.860611 5.573039 3.854547 6.051809 7.010837 5.953119 5.741942 7.771390 6.818678 1.079113 6.004234 6.665225 7.664274 7.075955 7.639360 7.808373 3.161310 2.540967 3.657398 6.174760 5.945869 7.368674 5.473480 8.615356 7.051601 0.000000 4.887432 8.471188 4.880435 4.812052 4.838395 2.622015 4.586451 6.759758 4.057350 4.975712 3.459357 5.448909 5.092816 6.643862 2.141031 6.033141 7.396892 6.178944 3.380534 1.083596 7.109883 3.872179 2.147134 3.381597 5.865703 4.921921 3.554058 4.279770 5.912585 4.344987 7.171810 6.130354 8.372969 6.812065 0.000000 2.837734 6.628501 2.870338 6.873411 6.540600 4.607520 7.210292 8.641224 5.173395 7.073658 5.265405 6.466411 5.797768 6.948072 3.419250 5.648634 6.829154 7.521894 2.150588 3.870350 6.188356 1.081733 3.407589 2.156442 8.410676 5.034859 4.558204 7.003111 8.149835 5.707243 7.671282 5.447554 7.475607 7.511399 4.953872 0.000000 5.624021 9.370031 2.877642 7.049557 6.566599 4.568746 6.387114 8.520471 5.657627 7.204909 5.457364 7.357285 6.702911 8.452758 3.413642 7.267073 8.916280 7.886083 3.863267 2.149225 8.359437 3.404667 1.082547 2.154914 7.651535 6.319427 4.805263 6.560636 8.212237 5.963078 9.109268 7.052729 9.855467 8.439136 2.478816 4.302029 0.000000 7.969393 11.800906 9.946192 5.063754 3.133405 6.014241 2.101129 2.154715 4.472125 6.679912 5.076556 7.835317 8.638937 8.371443 6.624181 9.807217 9.566255 3.143835 7.550219 6.762982 10.206953 8.457929 7.744133 8.526401 1.079366 5.194428 4.736130 6.697953 6.934201 8.498035 8.014125 10.511452 10.117039 4.174351 6.319362 9.259335 8.081041 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551808 0.1372445 0.0828497 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= 8.47D-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= 1223 1223 1223 1223 1223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81193032194 -2653.89050871849 -0.078578396554 -2653.89034045239 0.000168266098 -2653.89106847900 -0.000728026609 -2653.89112979822 -0.000061319212 -2653.89113519264 -0.000005394426 -2653.89113657144 -0.000001378796 -2653.89113661327 -0.000000041836 -2653.89113662685 -0.000000013574 -2653.89113662689 -0.000000000043 -2653.89113662751 -0.000000000621 -2653.89113662748 0.000000000036 -2653.89113662718 0.000000000291 -2653.89113663 13 2.645855606222e+03 -1.165977037552e+04 3.660635407967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3677223920 LenY= 3675599570 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. PT33934.200S Wed Aug 25 05:08:19 2021 GINC-FLEROVIO PAULAPLA 25-Aug-2021 0 Single Point imibenconazole_cis CONF133 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8911366 RMSD=3.173e-09 Dipole=0.2259907,-0.2940248,-0.3964171 Quadrupole=-3.4279817,-11.4376119,14.8655936,-12.2631226,1.9913853,3.0707589 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2974399809 1.353444345 1.5399893142 0 5.0900696816 2.225439906 0.9005254274 0 -3.501098553 4.6816608261 -0.4339416943 0 0.4107174901 -2.8821483126 -0.1832373389 0 -2.2061316058 -2.8776881228 1.31744677 0 -0.5308858703 -0.4724451087 -0.7739211467 0 -3.0847160935 -3.3528861296 0.3949009986 0 -2.7198242214 -4.8875619557 2.011125757 0 -1.617219847 -1.5583041856 1.1755756091 0 1.6748487436 -2.2349613531 -1.3667875604 0 -0.6463649839 -1.4679965323 0.0037980071 0 2.5339838749 -1.1315950006 -0.8077617698 0 2.4989402386 0.1464570946 -1.3708004072 0 3.3807234285 -1.3639526033 0.2813378778 0 -1.2649100827 0.7119372932 -0.6269135638 0 3.2843484645 1.1784594691 -0.8614219772 0 4.1687092215 -0.3449649015 0.8082420947 0 -1.9993131725 -3.8079346472 2.2691751522 0 -0.9634529999 1.6719302381 0.3526421803 0 -2.2685969794 1.0216106951 -1.5551686199 0 4.1043777742 0.9191100063 0.2294570257 0 -1.6376423771 2.8877711371 0.4186147373 0 -2.9628033573 2.2227482952 -1.4998192958 0 -2.6362019644 3.1457905561 -0.5109823232 0 -3.3630798408 -4.5585271982 0.8560820098 0 -1.0819829882 -1.3316464871 2.0992881245 0 -2.4167364666 -0.8281257281 1.0470350254 0 1.1582303512 -1.9233930665 -2.273572781 0 2.2673857515 -3.123873623 -1.5962893843 0 1.8414466587 0.3462924928 -2.2081585888 0 3.4230209155 -2.3497538581 0.7322701789 0 3.2442741022 2.1686063072 -1.297959108 0 4.8200805911 -0.5311507026 1.6530165684 0 -1.3346709226 -3.6514790171 3.104793167 0 -2.5016868216 0.2944645065 -2.3240035092 0 -1.3860446919 3.6099169166 1.1836967065 0 -3.7428785805 2.4375815055 -2.2190110567 0 -4.0502417636 -5.21846403 0.3488112255