Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization imibenconazole_cis CONF39 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564770/Gau-14841.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564770/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF39 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7238 1.7327 1.7304 1.819 1.7538 1.3343 1.4333 1.3373 1.2578 1.3847 1.3076 1.3082 1.3497 1.5161 1.0922 1.091 1.4985 1.0888 1.0915 1.3904 1.3928 1.3875 1.0815 1.3849 1.0835 1.3954 1.3943 1.3845 1.0816 1.3873 1.0817 1.0789 1.3842 1.3834 1.0827 1.3847 1.0814 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 38 101.3537 120.8834 110.0427 129.0525 125.8585 102.521 102.7221 113.5933 108.9766 108.8683 109.4363 109.1304 106.5987 112.983 108.8107 103.9016 112.0315 111.1482 107.5227 120.119 110.7854 129.0827 120.8877 120.4721 118.6396 121.0332 119.8515 119.1152 121.1036 119.9872 118.9092 120.4374 121.256 117.938 119.1465 120.1392 120.7143 119.0779 120.2806 120.6413 109.8698 123.0961 127.0339 119.0438 119.4163 121.5399 121.3215 119.1439 119.529 119.5511 119.4495 120.9991 118.9664 120.1674 120.8658 119.2451 119.9232 120.8317 119.2056 119.8239 120.9687 114.8431 121.9618 123.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67.9587 -57.1356 -171.4649 14.3346 -164.477 -178.3529 0.1137 63.2538 -59.0336 -174.9308 -114.8912 122.8215 6.9242 0.1143 179.9392 178.4197 -1.7554 -171.081 7.4876 -116.7797 70.3341 -0.3095 179.9799 -0.2803 179.9035 0.3785 -179.9149 -154.2166 27.1077 -32.184 149.1403 84.1139 -94.5618 -112.8977 67.4061 10.4326 -169.2636 130.7504 -48.9458 -179.7476 0.1302 -0.046 179.8318 179.7202 -0.2745 0.0173 -179.9773 -0.0446 -179.9946 -179.9233 0.1266 0.1011 -179.7296 -179.9042 0.2651 5.2265 -174.8616 178.3442 -1.7439 174.2656 -4.8713 1.2072 -177.9297 179.9728 0.1668 -0.0774 -179.8835 179.9991 -0.1946 -0.1708 179.6354 -178.9508 0.827 1.1376 -179.0846 -0.0841 179.8431 179.0494 -1.0233 179.5614 0.045 -0.2148 -179.7312 179.9242 -0.5624 -0.0024 179.511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2770.0901780147 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 1.08D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.06D-07 NBFU= 657 Berny optimization. local minimum Step number 18 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00347 0.00672 0.01048 0.01544 0.01662 0.01860 0.02047 0.02147 0.02190 0.02233 0.02234 0.02237 0.02258 0.02261 0.02267 0.02274 0.02276 0.02280 0.02288 0.02291 0.02298 0.02306 0.02358 0.02603 0.02641 0.02729 0.02964 0.04750 0.05406 0.06544 0.06826 0.07008 0.07240 0.09523 0.10235 0.11850 0.13517 0.14217 0.15840 0.15952 0.15998 0.16000 0.16001 0.16004 0.16010 0.16015 0.16060 0.18758 0.21972 0.22085 0.22585 0.23035 0.23348 0.23767 0.23796 0.24218 0.24543 0.24761 0.24844 0.24987 0.25009 0.25159 0.25490 0.25571 0.26018 0.27977 0.29486 0.29598 0.31052 0.32344 0.32503 0.33030 0.34576 0.34660 0.34916 0.35062 0.35573 0.35710 0.35791 0.35795 0.35810 0.35838 0.35839 0.36147 0.36195 0.39904 0.42563 0.43188 0.43291 0.43321 0.43861 0.46230 0.47019 0.47276 0.47526 0.47919 0.48057 0.48254 0.48339 0.48716 0.53103 0.53266 0.54601 0.56440 0.61883 0.64281 0.84551 -6.13879928e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32073 3.34207 3.33386 3.49461 3.34753 2.56826 2.74411 2.54589 2.39716 2.64226 2.49504 2.50052 2.57628 2.89056 2.06255 2.06289 2.84432 2.05789 2.06371 2.64142 2.64504 2.63439 2.04589 2.62990 2.05029 2.65095 2.65005 2.62617 2.04633 2.63070 2.04638 2.03778 2.62698 2.62491 2.04777 2.62642 2.04410 2.62824 2.04572 2.03950 1.77326 2.10960 1.91514 2.25845 2.15613 1.79182 1.79860 1.96603 1.89694 1.88540 1.92754 1.90297 1.88272 1.97983 1.87996 1.80030 1.95465 1.94598 1.89491 2.10331 1.95715 2.22254 2.10639 2.10448 2.07231 2.11189 2.08941 2.08187 2.11363 2.09165 2.07790 2.11273 2.11020 2.05599 2.07444 2.10351 2.10523 2.07290 2.10586 2.10443 1.91935 2.14426 2.21945 2.08718 2.07217 2.12379 2.11956 2.06964 2.09398 2.08182 2.08021 2.12115 2.07059 2.09971 2.11289 2.07564 2.10124 2.10630 2.07658 2.08677 2.11983 1.99988 2.12772 2.15558 1.19996 -0.97363 -2.97560 0.23125 -2.89132 -3.14014 0.00158 1.07868 -1.06321 -3.10162 -2.06306 2.07823 0.03983 -0.00090 -3.12630 3.14083 0.01543 -2.98561 0.13382 -2.07460 1.16827 -0.00179 3.13627 -0.00019 3.12433 0.00129 -3.13670 -2.42151 0.74070 -0.29686 2.86534 1.76891 -1.35207 -1.92332 1.21426 0.20929 -2.93632 2.33658 -0.80903 3.13181 -0.00255 -0.00584 -3.14020 -3.13083 0.00694 0.00683 -3.13859 -0.00231 -3.13874 3.13209 -0.00434 0.00037 -3.14040 -3.13743 0.00499 0.06074 -3.09189 3.10411 -0.04852 3.08048 -0.06088 0.03696 -3.10440 -3.13353 0.00982 0.00290 -3.13693 3.13449 -0.00886 -0.00793 3.13191 -3.12631 0.01674 0.02622 -3.11391 -0.00368 3.13374 3.13767 -0.00810 -3.13719 0.00903 0.00294 -3.13403 3.12615 -0.02009 -0.01125 3.12569 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 0.00013 0.00008 0.00000 -0.00000 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00005 -0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00004 -0.00002 0.00003 -0.00003 0.00010 0.00009 0.00009 0.00008 0.00011 0.00010 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 3.32072 3.34206 3.33385 3.49463 3.34751 2.56826 2.74411 2.54589 2.39716 2.64226 2.49503 2.50051 2.57628 2.89056 2.06255 2.06289 2.84431 2.05789 2.06371 2.64142 2.64504 2.63439 2.04589 2.62990 2.05029 2.65096 2.65005 2.62617 2.04633 2.63070 2.04638 2.03778 2.62698 2.62491 2.04777 2.62643 2.04410 2.62824 2.04573 2.03950 1.77327 2.10961 1.91513 2.25844 2.15614 1.79182 1.79860 1.96604 1.89694 1.88540 1.92755 1.90296 1.88271 1.97982 1.87995 1.80029 1.95466 1.94599 1.89492 2.10331 1.95716 2.22254 2.10639 2.10448 2.07231 2.11189 2.08941 2.08187 2.11363 2.09165 2.07790 2.11273 2.11020 2.05599 2.07444 2.10350 2.10523 2.07290 2.10586 2.10442 1.91935 2.14426 2.21945 2.08718 2.07217 2.12379 2.11956 2.06964 2.09398 2.08183 2.08021 2.12114 2.07059 2.09971 2.11288 2.07564 2.10124 2.10630 2.07658 2.08677 2.11982 1.99988 2.12772 2.15558 1.19988 -0.97370 -2.97568 0.23138 -2.89125 -3.14014 0.00158 1.07861 -1.06330 -3.10169 -2.06313 2.07815 0.03976 -0.00090 -3.12630 3.14083 0.01543 -2.98565 0.13385 -2.07465 1.16824 -0.00179 3.13628 -0.00019 3.12434 0.00130 -3.13671 -2.42148 0.74066 -0.29682 2.86532 1.76894 -1.35210 -1.92322 1.21434 0.20938 -2.93624 2.33669 -0.80893 3.13179 -0.00258 -0.00585 -3.14022 -3.13081 0.00696 0.00683 -3.13858 -0.00231 -3.13874 3.13209 -0.00434 0.00037 -3.14040 -3.13743 0.00498 0.06075 -3.09187 3.10410 -0.04851 3.08047 -0.06090 0.03696 -3.10440 -3.13352 0.00983 0.00291 -3.13692 3.13448 -0.00887 -0.00793 3.13190 -3.12631 0.01674 0.02621 -3.11392 -0.00369 3.13373 3.13767 -0.00810 -3.13719 0.00903 0.00293 -3.13404 3.12617 -0.02008 -0.01124 3.12570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000437 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.503249e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7573 1.7685 1.7642 1.8493 1.7714 1.3591 1.4521 1.3472 1.2685 1.3982 1.3203 1.3232 1.3633 1.5296 1.0915 1.0916 1.5051 1.089 1.0921 1.3978 1.3997 1.3941 1.0826 1.3917 1.085 1.4028 1.4023 1.3897 1.0829 1.3921 1.0829 1.0783 1.3901 1.389 1.0836 1.3898 1.0817 1.3908 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.6005 120.8709 109.7292 129.3999 123.5373 102.6636 103.0519 112.6454 108.6868 108.0257 110.4399 109.032 107.8718 113.4358 107.7138 103.1496 111.9933 111.4964 108.5705 120.511 112.1365 127.3422 120.6871 120.5778 118.7347 121.0024 119.7141 119.2822 121.102 119.8429 119.0548 121.0507 120.9055 117.7995 118.8564 120.5222 120.6208 118.7683 120.6569 120.5747 109.9705 122.8571 127.165 119.5866 118.7264 121.6841 121.442 118.5818 119.9762 119.2797 119.1873 121.5329 118.636 120.3045 121.0594 118.9253 120.392 120.6823 118.979 119.5633 121.4572 114.5846 121.9093 123.5058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 68.7524 -55.7848 -170.4896 13.2495 -165.6607 -179.9165 0.0905 61.804 -60.9177 -177.7096 -118.2046 119.0737 2.2818 -0.0515 -179.1236 179.9564 0.8843 -171.0627 7.6675 -118.8657 66.9369 -0.1027 179.695 -0.0108 179.0111 0.0741 -179.7199 -138.7423 42.4387 -17.0089 164.1721 101.3509 -77.4681 -110.1982 69.5718 11.9915 -168.2385 133.8761 -46.3539 179.4397 -0.1463 -0.3345 -179.9204 -179.3833 0.3974 0.3911 -179.8282 -0.1322 -179.8366 179.4555 -0.2489 0.021 -179.9319 -179.7614 0.2857 3.48 -177.1522 177.8523 -2.7799 176.4983 -3.4881 2.1174 -177.869 -179.5381 0.5629 0.166 -179.733 179.593 -0.5079 -0.4541 179.445 -179.1244 0.959 1.5025 -178.4141 -0.2108 179.5499 179.7754 -0.4639 -179.7477 0.5171 0.1682 -179.5669 179.1153 -1.1511 -0.6446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0519958080 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.914206 0.000000 5.371339 8.778588 0.000000 4.963307 6.927593 8.440622 0.000000 4.089468 8.435652 5.965531 3.955745 0.000000 2.952961 6.516753 5.896008 2.621425 2.950520 0.000000 3.424812 9.412520 6.079934 4.421317 1.334337 3.315822 0.000000 4.663624 9.621260 4.895474 6.074341 2.165395 4.526416 2.239351 0.000000 4.527213 7.627342 6.859420 2.694701 1.433317 2.507003 2.407951 3.563627 0.000000 5.050502 6.009845 8.512755 1.818979 5.230007 2.851106 5.623428 7.171800 4.133108 0.000000 3.784034 6.847499 6.765453 1.753802 2.468265 1.257830 3.038970 4.459321 1.516072 2.764155 0.000000 5.669338 4.511401 8.170186 2.771749 5.609130 3.145745 6.245670 7.406134 4.531342 1.498462 3.261616 0.000000 5.324542 3.986219 7.239535 3.784699 5.803834 3.107888 6.400851 7.305115 4.994350 2.513540 3.694470 1.390438 0.000000 6.950600 3.984365 9.046149 3.346320 6.262323 4.226289 7.080767 8.105389 5.044555 2.510375 4.063478 1.392784 2.393652 0.000000 2.693362 6.704297 4.515259 3.952335 2.872843 1.384660 3.213046 3.796463 3.028951 4.147347 2.353700 4.160279 3.727572 5.186684 0.000000 6.362630 2.699131 7.288660 4.938450 6.597580 4.159368 7.337706 7.910331 5.845890 3.793488 4.737322 2.418209 1.387521 2.773514 4.472215 0.000000 7.783523 2.700104 9.098675 4.606971 7.006763 5.055608 7.941374 8.660074 5.888423 3.789851 5.031668 2.418816 2.774858 1.384905 5.753729 2.412433 0.000000 4.763499 8.587447 5.274593 5.110179 1.337288 3.800010 2.189039 1.308199 2.501595 6.268502 3.540193 6.407670 6.419263 6.977248 3.277859 6.991899 7.511107 0.000000 1.723768 7.814583 3.976455 4.944271 3.451755 2.412934 3.275271 3.805752 3.991555 5.066438 3.404681 5.260389 4.712321 6.413547 1.395443 5.482652 7.009144 3.764132 0.000000 3.978174 6.017926 3.983650 4.682331 3.292109 2.421739 3.995257 3.869322 3.462175 4.863401 3.120209 4.468851 3.885306 5.238338 1.394299 4.207092 5.490368 3.212051 2.390498 0.000000 7.514230 1.732702 8.262645 5.262497 7.147660 5.013704 8.045196 8.558816 6.236769 4.277148 5.305264 2.778700 2.390235 2.389576 5.432180 1.384481 1.387309 7.507592 6.589072 5.015191 0.000000 2.689050 8.293411 2.692548 6.259777 4.233785 3.685101 4.061738 3.875476 5.019747 6.351051 4.647783 6.370978 5.637931 7.466894 2.425664 6.166014 7.884947 4.127558 1.384152 2.773465 7.288704 0.000000 4.491427 6.604187 2.701189 6.052052 4.108707 3.687930 4.671371 3.946465 4.609462 6.184508 4.441435 5.723341 4.953382 6.471516 2.421387 5.046218 6.553776 3.633998 2.767800 1.383361 5.883712 2.410247 0.000000 3.972107 7.738131 1.730392 6.716092 4.505793 4.166080 4.685838 3.937093 5.264865 6.816106 5.053150 6.554643 5.727877 7.478728 2.784877 5.964680 7.673673 4.057540 2.385285 2.388322 6.968023 1.384669 1.385025 0.000000 3.823907 10.031561 5.429048 5.658364 2.060811 4.212376 1.307643 1.349715 3.438181 6.766826 4.145786 7.254529 7.234122 8.094515 3.694946 8.043714 8.830672 2.076249 3.461840 4.236087 8.795858 3.797947 4.526868 4.314599 0.000000 5.085168 8.383765 7.856829 2.673975 2.065297 3.298928 2.697897 4.138487 1.092209 4.385717 2.143222 5.017399 5.697232 5.437346 4.003070 6.633239 6.408609 3.198479 4.844741 4.546878 6.938330 5.926101 5.686672 6.277049 3.832140 0.000000 5.388139 7.076029 6.981503 3.103884 2.063001 3.047369 3.292142 3.889403 1.090961 4.446832 2.138399 4.531578 4.998104 4.781324 3.441182 5.632793 5.439482 2.631643 4.586435 3.449995 5.822854 5.479064 4.565119 5.456587 4.110536 1.750398 0.000000 4.255581 6.499486 8.098700 2.402355 5.253926 2.623247 5.426256 7.046801 4.387061 1.088782 2.902117 2.157507 2.634689 3.415998 3.834900 4.017300 4.570482 6.305310 4.499127 4.762902 4.794880 5.792644 5.996449 6.424007 6.516125 4.705635 4.885689 0.000000 5.903975 6.480160 9.593577 2.335419 6.114836 3.902431 6.459056 8.126419 4.942847 1.091537 3.683828 2.148732 3.292054 2.761291 5.222195 4.472104 4.092322 7.213565 6.088256 5.950374 4.777571 7.392586 7.274209 7.898627 7.659403 5.007022 5.247336 1.758563 0.000000 4.472607 4.833342 6.687119 3.984772 5.650007 2.770079 6.050972 7.012089 5.039506 2.720350 3.651305 2.144757 1.081505 3.377596 3.256485 2.134283 3.856331 6.285851 3.988704 3.662145 3.367168 4.911648 4.639317 5.177873 6.825341 5.776488 5.236676 2.391642 3.572248 0.000000 7.462825 4.831437 9.864525 3.208381 6.465452 4.726545 7.279602 8.438020 5.127387 2.717265 4.295304 2.149973 3.380000 1.083518 5.818735 3.856981 2.131383 7.270486 7.053284 5.956221 3.367675 8.183662 7.247400 8.254896 8.375599 5.309089 4.860316 3.766353 2.651769 4.279840 0.000000 6.446440 2.850596 6.787951 5.803599 7.025270 4.607376 7.708533 8.093020 6.459703 4.657863 5.376173 3.395935 2.145296 3.855156 4.632070 1.081647 3.394208 7.288047 5.466120 4.249332 2.148601 5.936442 4.818554 5.637984 8.277372 7.333253 6.272533 4.693174 5.382940 2.456863 4.938628 0.000000 8.793997 2.849767 9.942723 5.299546 7.701239 5.995260 8.711052 9.362431 6.531740 4.654045 5.835416 3.397682 3.856540 2.144468 6.692605 3.393315 1.081691 8.158784 7.988805 6.341669 2.150423 8.844553 7.372097 8.559699 9.601792 6.972840 5.965379 5.521437 4.816842 4.938011 2.454175 4.289286 0.000000 5.579589 8.084629 5.385776 5.386110 2.127883 4.193204 3.214992 2.139023 2.837323 6.497158 3.898066 6.415726 6.410724 6.806325 3.662869 6.795276 7.172664 1.078860 4.375452 3.194353 7.158251 4.645126 3.551650 4.267295 3.135104 3.590187 2.524619 6.668563 7.445573 6.425484 7.114538 7.090452 7.726983 0.000000 4.833791 5.245609 4.837017 4.404123 3.516563 2.652275 4.478520 4.390264 3.332330 4.612687 3.053315 4.003477 3.557290 4.527248 2.141675 3.716567 4.660664 3.464006 3.372944 1.082725 4.275671 3.856052 2.135978 3.369221 4.861935 4.397649 3.017211 4.750483 5.659045 3.647021 5.226375 3.920392 5.427883 3.172462 0.000000 2.831530 9.254787 2.844014 7.073410 4.983464 4.552890 4.565790 4.382012 5.872628 7.138605 5.510256 7.263691 6.514464 8.421874 3.402121 7.078090 8.877293 4.880358 2.142337 3.854829 8.257696 1.081376 3.392708 2.150128 4.147609 6.699190 6.421088 6.473902 8.140122 5.696044 9.131115 6.790243 9.858640 5.493692 4.937408 0.000000 5.572638 6.390142 2.857778 6.744662 4.795826 4.557249 5.508725 4.496220 5.241718 6.873148 5.199475 6.229825 5.433050 6.798967 3.396925 5.266070 6.677068 4.125902 3.849069 2.138985 5.935456 3.392349 1.081302 2.150032 5.294217 6.321040 4.991092 6.795705 7.947774 5.272455 7.593378 4.968138 7.394602 3.774983 2.456454 4.290001 0.000000 3.918172 10.940396 5.635621 6.456884 3.101461 4.967568 2.089792 2.140065 4.424142 7.496705 5.005915 8.073806 8.004523 8.997047 4.412398 8.855885 9.768181 3.116608 3.863802 5.052505 9.691671 4.032785 5.197590 4.718430 1.078797 4.723733 5.162638 7.130170 8.360624 7.490704 9.287927 9.031588 10.576046 4.146643 5.785779 4.098789 5.996965 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2216412 0.1171294 0.0928765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.952914 0.000000 5.426078 9.002974 0.000000 5.085159 6.989734 8.487556 0.000000 4.086625 8.763102 6.015506 3.923204 0.000000 3.010941 6.581180 5.954378 2.651199 2.997902 0.000000 3.640483 9.743749 6.525075 4.253797 1.359064 3.446849 0.000000 4.473020 10.274156 5.176176 6.054362 2.187149 4.621173 2.258223 0.000000 4.613522 7.732985 6.728414 2.742220 1.452122 2.510543 2.445602 3.605533 0.000000 5.135949 6.058375 8.667309 1.849271 5.259270 2.896728 5.544075 7.234527 4.202273 0.000000 3.880946 6.923713 6.769584 1.771435 2.481701 1.268522 3.048997 4.508503 1.529621 2.806287 0.000000 5.738361 4.553308 8.358654 2.810574 5.756757 3.204187 6.320808 7.672587 4.624369 1.505147 3.323309 0.000000 5.333489 4.025809 7.445383 3.802396 5.947277 3.125587 6.542384 7.604769 5.035001 2.523223 3.716463 1.397778 0.000000 7.048310 4.023789 9.239394 3.409108 6.489932 4.311431 7.201002 8.491335 5.192954 2.523499 4.161076 1.399694 2.407090 0.000000 2.736806 6.799365 4.557399 3.980872 2.950280 1.398223 3.520314 3.984495 2.973536 4.219349 2.350323 4.252480 3.793787 5.299640 0.000000 6.359442 2.731869 7.509422 4.962621 6.808604 4.180295 7.566279 8.350627 5.894755 3.809685 4.766745 2.429920 1.394058 2.788929 4.537256 0.000000 7.863489 2.732580 9.304226 4.663836 7.289590 5.133762 8.145326 9.170270 6.029650 3.808717 5.122266 2.430719 2.790796 1.391685 5.863753 2.427513 0.000000 4.552252 9.137568 5.181679 5.157257 1.347228 3.840096 2.213201 1.323216 2.531240 6.379578 3.585216 6.680648 6.673887 7.379544 3.298790 7.352481 8.002169 0.000000 1.757255 7.886036 4.013624 5.001983 3.473667 2.438518 3.618043 3.833772 3.961176 5.150548 3.428773 5.348167 4.765695 6.520112 1.402824 5.526892 7.106259 3.615903 0.000000 4.026803 6.179544 4.020763 4.681939 3.421360 2.436354 4.353716 4.272551 3.336055 4.949014 3.085063 4.596903 4.019115 5.381908 1.402345 4.354424 5.645617 3.381201 2.401968 0.000000 7.543954 1.768548 8.476341 5.295779 7.414578 5.057614 8.289606 9.087358 6.325194 4.289882 5.358907 2.784780 2.396803 2.395735 5.514558 1.389708 1.392107 7.971932 6.652473 5.165573 0.000000 2.714517 8.404447 2.723965 6.309553 4.248953 3.716329 4.457363 3.949734 4.943304 6.456412 4.657590 6.489132 5.740019 7.597569 2.439045 6.262575 8.011901 3.943390 1.390137 2.788213 7.394238 0.000000 4.539124 6.801153 2.732756 6.055510 4.212594 3.711652 5.084661 4.390573 4.457298 6.290343 4.408118 5.872196 5.121146 6.630249 2.434792 5.234841 6.729097 3.736508 2.782088 1.389042 6.067307 2.425596 0.000000 4.004535 7.903637 1.764204 6.736052 4.551187 4.190186 5.106524 4.215189 5.129160 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3.411390 2.156237 3.871796 4.678857 1.082871 3.407784 7.624053 5.488686 4.391555 2.153352 6.021704 5.018396 5.800951 8.688292 7.276485 6.210980 4.714987 5.426759 2.473579 4.956733 0.000000 8.889250 2.871316 10.142257 5.368704 8.018506 6.084391 8.930363 9.927539 6.699579 4.678005 5.941400 3.413108 3.873680 2.155537 6.809303 3.407112 1.082898 8.710015 8.093604 6.495797 2.155053 8.974178 7.542804 8.714461 9.985052 6.945565 6.274272 5.542624 4.836843 4.956301 2.470824 4.299903 0.000000 5.247631 8.689116 4.908939 5.524536 2.134068 4.175986 3.239087 2.153537 2.862208 6.683221 3.948096 6.755515 6.680486 7.319339 3.508385 7.169319 7.771576 1.078345 4.018186 3.141115 7.684939 4.167812 3.331150 3.833808 3.161399 3.587572 2.536101 6.722625 7.629827 6.531534 7.659886 7.400716 8.412945 0.000000 4.878836 5.446169 4.879134 4.371438 3.671272 2.651366 4.778239 4.854679 3.189796 4.679960 2.992857 4.131330 3.702913 4.677531 2.143560 3.895050 4.837621 3.755215 3.381731 1.083633 4.459885 3.871768 2.146585 3.380039 5.318996 4.178728 2.630818 4.815285 5.722836 3.756187 5.358599 4.095065 5.602294 3.351237 0.000000 2.846115 9.350369 2.869707 7.134315 4.967204 4.586104 4.936637 4.328141 5.809916 7.246366 5.529446 7.376622 6.606215 8.546828 3.416086 7.160308 8.994915 4.616600 2.149434 3.869898 8.350178 1.081693 3.407868 2.157081 4.520753 6.779432 6.069775 6.583501 8.252497 5.773846 9.263669 6.858998 9.979531 4.945197 4.953446 0.000000 5.621544 6.645699 2.877668 6.739016 4.919971 4.584060 5.922399 5.032074 5.072874 6.986863 5.160479 6.397512 5.633144 6.977468 3.414274 5.504950 6.884547 4.308328 3.864602 2.150081 6.167996 3.405965 1.082551 2.154720 5.916295 6.108790 4.501325 6.919437 8.062362 5.457237 7.749967 5.231720 7.595545 3.658491 2.478162 4.302497 0.000000 4.078989 11.486507 6.509285 6.278690 3.133340 5.136998 2.101054 2.155884 4.472072 7.411964 5.037528 8.206925 8.248997 9.189340 4.833499 9.241734 10.094986 3.144774 4.337560 5.632141 10.099502 4.705023 5.938049 5.498773 1.079256 4.765517 5.201000 6.999103 8.155827 7.687137 9.401692 9.488329 10.923729 4.174350 6.301174 4.750339 6.776934 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192290 0.1123398 0.0879758 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= 676 675 676 676 676 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 2721.3584329738 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0486331637 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.7596923744 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0518151760 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.2826318831 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527853646 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.0621999217 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489121082 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.0505682590 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0504136827 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.6418156643 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0516770890 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.8724171558 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0509017383 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.0363349553 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507976089 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.4784879003 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507524575 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.2149290329 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507835457 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2731.2810654507 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505951523 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.4828312304 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0504848592 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.9759850106 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505288704 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3346388735 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505513572 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.1897609538 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505578116 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3686424533 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505624559 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3493568227 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505630937 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= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.87D-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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20772504385 -2653.41782282692 -0.210097783072 -2653.74674596268 -0.328923135757 -2653.77770774191 -0.030961779230 -2653.80264221739 -0.024934475485 -2653.80323501436 -0.000592796970 -2653.80336199600 -0.000126981639 -2653.80337169517 -0.000009699167 -2653.80337277452 -0.000001079348 -2653.80337297452 -0.000000200002 -2653.80337298465 -0.000000010128 -2653.80337298586 -0.000000001217 -2653.80337298616 -0.000000000301 -2653.80337298609 0.000000000075 -2653.80337298627 -0.000000000181 -2653.80337298617 0.000000000097 -2653.80337299 16 2.647007556209e+03 -1.180184032041e+04 3.730999671622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.87176611e+00 -1.22815029e+00 -9.12082635e-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 -0.002648638 -0.009242214 -0.012065762 0.006027839 0.012889721 0.006132982 -0.009764927 0.011872447 0.000990637 0.002861563 -0.012552027 0.002516388 0.009156167 0.000493453 0.007297465 0.002817488 0.003178134 -0.006627918 -0.000927547 -0.012508897 -0.013380205 -0.012900572 0.008126959 0.003476346 0.006331289 -0.003502160 0.004774005 0.003699897 0.000532163 -0.006690251 -0.000369375 -0.003105858 0.004707568 0.000441779 -0.001212524 -0.002018071 -0.003063476 0.000809462 -0.003949539 0.002033440 -0.003731277 0.001881517 0.000222848 0.001598483 0.000830676 -0.002161552 0.004104694 -0.002483273 0.003453382 -0.001242717 0.003697586 0.008415044 0.006295676 0.013347963 -0.000058680 0.005392355 0.003793407 0.003986675 0.002200931 0.003980336 -0.003277891 -0.006627840 -0.002829491 -0.004072964 0.000910754 -0.003532755 0.002248965 0.002818928 0.004041119 0.004828832 -0.006063056 -0.000707894 -0.016345459 -0.002064117 -0.007811251 -0.000543604 -0.000674077 -0.000239527 -0.000343542 0.001771421 0.000530857 -0.001069419 0.000394314 0.000232410 0.000679822 -0.000915651 0.000496380 -0.000945812 -0.000212694 -0.000505148 0.000206875 -0.001050876 0.000146111 -0.000015670 0.001193516 -0.000018675 0.000818413 0.000444093 0.000773904 0.000612431 -0.000042289 -0.000576776 0.000639454 -0.001064159 0.000162345 -0.000454110 -0.000060103 -0.000281119 -0.000330623 0.000984216 0.000539153 -0.000188343 -0.000139183 -0.000631500 0.016345459 0.004995707 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80874025389 -2653.80874289550 -0.000002641609 -2653.80874289208 0.000000003422 -2653.80874292750 -0.000000035419 -2653.80874292875 -0.000000001256 -2653.80874292950 -0.000000000746 -2653.80874292956 -0.000000000060 -2653.80874292902 0.000000000534 -2653.80874292931 -0.000000000287 -2653.80874293 9 2.646220043300e+03 -1.172153149728e+04 3.691211898705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT193245.300S Thu Jul 22 20:03:07 2021 -1.78422128e+00 -9.42673866e-01 -1.07377756e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087429 4.369E-9 3.501E-6 -11.6817077,-0.8412009,12.5229086,-9.935238,1.2738683,-2.3138652 C01 [X(C17H13Cl3N4S1)] 1.8177348 -0.8061772 1.1273848 -0.000000876 -0.000004583 0.000004065 -0.000001598 -0.000000543 -0.000010193 0.000001452 -0.000002736 -0.000006630 -0.000005923 0.000001068 0.000005207 0.000003571 -0.000000125 0.000007576 -0.000000027 0.000000771 -0.000001714 -0.000003736 0.000000074 0.000003979 0.000001597 0.000002876 0.000006306 -0.000000175 0.000005028 0.000003433 0.000003850 0.000002340 -0.000000548 0.000005694 -0.000004712 0.000008445 -0.000000826 -0.000002517 -0.000000786 -0.000000701 -0.000001860 -0.000002216 -0.000000352 0.000000765 -0.000000963 -0.000001074 -0.000001101 0.000000070 -0.000001424 -0.000002898 -0.000006021 -0.000000447 0.000001423 -0.000003989 0.000000334 0.000004397 0.000002187 -0.000003099 -0.000004033 -0.000002881 -0.000000146 0.000001580 -0.000003908 0.000002577 0.000004874 -0.000003551 0.000000964 -0.000004419 -0.000002094 0.000001866 -0.000000831 -0.000004145 -0.000003788 0.000003098 -0.000003526 0.000002018 -0.000001345 0.000005065 0.000001202 0.000003910 0.000007211 0.000001336 0.000005060 0.000002893 -0.000001503 -0.000004432 0.000003967 -0.000000681 -0.000004014 0.000005389 -0.000001335 -0.000003905 -0.000002616 0.000000760 0.000001748 0.000001202 -0.000000980 -0.000002059 -0.000007651 0.000000926 0.000003692 -0.000003746 0.000001576 0.000004374 0.000002099 0.000000598 0.000002181 -0.000002225 -0.000001391 -0.000004818 -0.000001931 -0.000000256 0.000002991 -0.000005655 0.000000018 -0.000001321 0.000007895 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-BELVIS4 PAULAPLA Optimization imibenconazole_cis CONF39 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 CONF39 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/CONF39/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 1.7573 1.7685 1.7642 1.8493 1.7714 1.3591 1.4521 1.3472 1.2685 1.3982 1.3203 1.3232 1.3633 1.5296 1.0915 1.0916 1.5051 1.089 1.0921 1.3978 1.3997 1.3941 1.0826 1.3917 1.085 1.4028 1.4023 1.3897 1.0829 1.3921 1.0829 1.0783 1.3901 1.389 1.0836 1.3898 1.0817 1.3908 1.0826 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.6005 120.8709 109.7292 129.3999 123.5373 102.6636 103.0519 112.6454 108.6868 108.0257 110.4399 109.032 107.8718 113.4358 107.7138 103.1496 111.9933 111.4964 108.5705 120.511 112.1365 127.3422 120.6871 120.5778 118.7347 121.0024 119.7141 119.2822 121.102 119.8429 119.0548 121.0507 120.9055 117.7995 118.8564 120.5222 120.6208 118.7683 120.6569 120.5747 109.9705 122.8571 127.165 119.5866 118.7264 121.6841 121.442 118.5818 119.9762 119.2797 119.1873 121.5329 118.636 120.3045 121.0594 118.9253 120.392 120.6823 118.979 119.5633 121.4572 114.5846 121.9093 123.5058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 68.7524 -55.7848 -170.4896 13.2495 -165.6607 -179.9165 0.0905 61.804 -60.9177 -177.7096 -118.2046 119.0737 2.2818 -0.0515 -179.1236 179.9564 0.8843 -171.0627 7.6675 -118.8657 66.9369 -0.1027 179.695 -0.0108 179.0111 0.0741 -179.7199 -138.7423 42.4387 -17.0089 164.1721 101.3509 -77.4681 -110.1982 69.5718 11.9915 -168.2385 133.8761 -46.3539 179.4397 -0.1463 -0.3345 -179.9204 -179.3833 0.3974 0.3911 -179.8282 -0.1322 -179.8366 179.4555 -0.2489 0.021 -179.9319 -179.7614 0.2857 3.48 -177.1522 177.8523 -2.7799 176.4983 -3.4881 2.1174 -177.869 -179.5381 0.5629 0.166 -179.733 179.593 -0.5079 -0.4541 179.445 -179.1244 0.959 1.5025 -178.4141 -0.2108 179.5499 179.7754 -0.4639 -179.7477 0.5171 0.1682 -179.5669 179.1153 -1.1511 -0.6446 179.089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00270 0.00323 0.00446 0.00716 0.00850 0.01060 0.01502 0.01636 0.01704 0.01710 0.01749 0.01784 0.02022 0.02189 0.02216 0.02363 0.02447 0.02539 0.02561 0.02597 0.02671 0.02692 0.02865 0.02903 0.02922 0.02989 0.03484 0.03665 0.04835 0.05023 0.05255 0.05787 0.07065 0.07279 0.08698 0.09142 0.09164 0.10873 0.11189 0.11241 0.11466 0.11670 0.11693 0.11825 0.12181 0.12482 0.12610 0.13261 0.14387 0.15154 0.15428 0.15547 0.16393 0.17251 0.17748 0.17960 0.18358 0.18647 0.19044 0.19296 0.19781 0.20140 0.20672 0.21090 0.21367 0.23340 0.24418 0.24862 0.24921 0.25336 0.25452 0.27151 0.29160 0.31048 0.31503 0.32667 0.33779 0.33857 0.34573 0.34650 0.35474 0.35644 0.35946 0.36080 0.36128 0.36148 0.36392 0.36897 0.37025 0.37274 0.37321 0.40351 0.40942 0.41696 0.41742 0.44028 0.44540 0.45937 0.46047 0.46238 0.46465 0.46966 0.50003 0.50379 0.50652 0.53523 0.55939 0.76984 Angle between quadratic step and forces= 69.03 degrees. 1 2 0.00009938 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32073 3.34207 3.33386 3.49461 3.34753 2.56826 2.74411 2.54589 2.39716 2.64226 2.49504 2.50052 2.57628 2.89056 2.06255 2.06289 2.84432 2.05789 2.06371 2.64142 2.64504 2.63439 2.04589 2.62990 2.05029 2.65095 2.65005 2.62617 2.04633 2.63070 2.04638 2.03778 2.62698 2.62491 2.04777 2.62642 2.04410 2.62824 2.04572 2.03950 1.77326 2.10960 1.91514 2.25845 2.15613 1.79182 1.79860 1.96603 1.89694 1.88540 1.92754 1.90297 1.88272 1.97983 1.87996 1.80030 1.95465 1.94598 1.89491 2.10331 1.95715 2.22254 2.10639 2.10448 2.07231 2.11189 2.08941 2.08187 2.11363 2.09165 2.07790 2.11273 2.11020 2.05599 2.07444 2.10351 2.10523 2.07290 2.10586 2.10443 1.91935 2.14426 2.21945 2.08718 2.07217 2.12379 2.11956 2.06964 2.09398 2.08182 2.08021 2.12115 2.07059 2.09971 2.11289 2.07564 2.10124 2.10630 2.07658 2.08677 2.11983 1.99988 2.12772 2.15558 1.19996 -0.97363 -2.97560 0.23125 -2.89132 -3.14014 0.00158 1.07868 -1.06321 -3.10162 -2.06306 2.07823 0.03983 -0.00090 -3.12630 3.14083 0.01543 -2.98561 0.13382 -2.07460 1.16827 -0.00179 3.13627 -0.00019 3.12433 0.00129 -3.13670 -2.42151 0.74070 -0.29686 2.86534 1.76891 -1.35207 -1.92332 1.21426 0.20929 -2.93632 2.33658 -0.80903 3.13181 -0.00255 -0.00584 -3.14020 -3.13083 0.00694 0.00683 -3.13859 -0.00231 -3.13874 3.13209 -0.00434 0.00037 -3.14040 -3.13743 0.00499 0.06074 -3.09189 3.10411 -0.04852 3.08048 -0.06088 0.03696 -3.10440 -3.13353 0.00982 0.00290 -3.13693 3.13449 -0.00886 -0.00793 3.13191 -3.12631 0.01674 0.02622 -3.11391 -0.00368 3.13374 3.13767 -0.00810 -3.13719 0.00903 0.00294 -3.13403 3.12615 -0.02009 -0.01125 3.12569 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00005 -0.00005 -0.00005 0.00010 0.00008 0.00002 -0.00001 -0.00009 -0.00010 -0.00009 -0.00005 -0.00006 -0.00005 0.00001 -0.00001 -0.00002 -0.00005 0.00001 0.00003 -0.00008 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00000 0.00008 0.00007 0.00007 0.00005 0.00011 0.00009 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00005 -0.00005 -0.00005 0.00010 0.00008 0.00002 -0.00001 -0.00009 -0.00010 -0.00009 -0.00005 -0.00006 -0.00005 0.00001 -0.00001 -0.00002 -0.00005 0.00001 0.00003 -0.00008 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00000 0.00008 0.00007 0.00007 0.00005 0.00011 0.00009 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 3.32072 3.34205 3.33385 3.49465 3.34750 2.56827 2.74411 2.54589 2.39717 2.64226 2.49503 2.50051 2.57628 2.89056 2.06255 2.06289 2.84430 2.05789 2.06371 2.64142 2.64504 2.63438 2.04589 2.62990 2.05029 2.65096 2.65005 2.62617 2.04633 2.63070 2.04638 2.03778 2.62698 2.62491 2.04777 2.62643 2.04410 2.62824 2.04573 2.03950 1.77327 2.10962 1.91513 2.25844 2.15613 1.79182 1.79859 1.96604 1.89695 1.88540 1.92754 1.90296 1.88271 1.97982 1.87995 1.80028 1.95466 1.94599 1.89493 2.10331 1.95716 2.22253 2.10639 2.10448 2.07231 2.11189 2.08941 2.08187 2.11363 2.09165 2.07790 2.11273 2.11020 2.05599 2.07444 2.10351 2.10523 2.07290 2.10586 2.10442 1.91935 2.14425 2.21945 2.08718 2.07217 2.12379 2.11956 2.06964 2.09398 2.08183 2.08021 2.12114 2.07059 2.09971 2.11288 2.07564 2.10124 2.10630 2.07658 2.08678 2.11982 1.99988 2.12772 2.15558 1.19991 -0.97368 -2.97566 0.23135 -2.89125 -3.14011 0.00157 1.07860 -1.06331 -3.10171 -2.06311 2.07817 0.03978 -0.00088 -3.12631 3.14081 0.01539 -2.98560 0.13386 -2.07467 1.16821 -0.00179 3.13628 -0.00020 3.12435 0.00130 -3.13671 -2.42149 0.74069 -0.29683 2.86535 1.76893 -1.35208 -1.92324 1.21432 0.20936 -2.93626 2.33669 -0.80894 3.13179 -0.00258 -0.00585 -3.14021 -3.13081 0.00696 0.00684 -3.13858 -0.00231 -3.13874 3.13209 -0.00435 0.00037 -3.14040 -3.13743 0.00499 0.06076 -3.09186 3.10411 -0.04851 3.08046 -0.06091 0.03695 -3.10441 -3.13352 0.00983 0.00291 -3.13692 3.13448 -0.00887 -0.00794 3.13190 -3.12631 0.01674 0.02622 -3.11392 -0.00369 3.13373 3.13767 -0.00810 -3.13720 0.00902 0.00293 -3.13404 3.12617 -0.02008 -0.01123 3.12571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000415 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.431954e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7573 1.7685 1.7642 1.8493 1.7714 1.3591 1.4521 1.3472 1.2685 1.3982 1.3203 1.3232 1.3633 1.5296 1.0915 1.0916 1.5051 1.089 1.0921 1.3978 1.3997 1.3941 1.0826 1.3917 1.085 1.4028 1.4023 1.3897 1.0829 1.3921 1.0829 1.0783 1.3901 1.389 1.0836 1.3898 1.0817 1.3908 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.6005 120.8709 109.7292 129.3999 123.5373 102.6636 103.0519 112.6454 108.6868 108.0257 110.4399 109.032 107.8718 113.4358 107.7138 103.1496 111.9933 111.4964 108.5705 120.511 112.1365 127.3422 120.6871 120.5778 118.7347 121.0024 119.7141 119.2822 121.102 119.8429 119.0548 121.0507 120.9055 117.7995 118.8564 120.5222 120.6208 118.7683 120.6569 120.5747 109.9705 122.8571 127.165 119.5866 118.7264 121.6841 121.442 118.5818 119.9762 119.2797 119.1873 121.5329 118.636 120.3045 121.0594 118.9253 120.392 120.6823 118.979 119.5633 121.4572 114.5846 121.9093 123.5058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 68.7524 -55.7848 -170.4896 13.2495 -165.6607 -179.9165 0.0905 61.804 -60.9177 -177.7096 -118.2046 119.0737 2.2818 -0.0515 -179.1236 179.9564 0.8843 -171.0627 7.6675 -118.8657 66.9369 -0.1027 179.695 -0.0108 179.0111 0.0741 -179.7199 -138.7423 42.4387 -17.0089 164.1721 101.3509 -77.4681 -110.1982 69.5718 11.9915 -168.2385 133.8761 -46.3539 179.4397 -0.1463 -0.3345 -179.9204 -179.3833 0.3974 0.3911 -179.8282 -0.1322 -179.8366 179.4555 -0.2489 0.021 -179.9319 -179.7614 0.2857 3.48 -177.1522 177.8523 -2.7799 176.4983 -3.4881 2.1174 -177.869 -179.5381 0.5629 0.166 -179.733 179.593 -0.5079 -0.4541 179.445 -179.1244 0.959 1.5025 -178.4141 -0.2108 179.5499 179.7754 -0.4639 -179.7477 0.5171 0.1682 -179.5669 179.1153 -1.1511 -0.6446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3493568227 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505630937 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.952914 0.000000 5.426078 9.002974 0.000000 5.085159 6.989734 8.487556 0.000000 4.086625 8.763102 6.015506 3.923204 0.000000 3.010941 6.581180 5.954378 2.651199 2.997902 0.000000 3.640483 9.743749 6.525075 4.253797 1.359064 3.446849 0.000000 4.473020 10.274156 5.176176 6.054362 2.187149 4.621173 2.258223 0.000000 4.613522 7.732985 6.728414 2.742220 1.452122 2.510543 2.445602 3.605533 0.000000 5.135949 6.058375 8.667309 1.849271 5.259270 2.896728 5.544075 7.234527 4.202273 0.000000 3.880946 6.923713 6.769584 1.771435 2.481701 1.268522 3.048997 4.508503 1.529621 2.806287 0.000000 5.738361 4.553308 8.358654 2.810574 5.756757 3.204187 6.320808 7.672587 4.624369 1.505147 3.323309 0.000000 5.333489 4.025809 7.445383 3.802396 5.947277 3.125587 6.542384 7.604769 5.035001 2.523223 3.716463 1.397778 0.000000 7.048310 4.023789 9.239394 3.409108 6.489932 4.311431 7.201002 8.491335 5.192954 2.523499 4.161076 1.399694 2.407090 0.000000 2.736806 6.799365 4.557399 3.980872 2.950280 1.398223 3.520314 3.984495 2.973536 4.219349 2.350323 4.252480 3.793787 5.299640 0.000000 6.359442 2.731869 7.509422 4.962621 6.808604 4.180295 7.566279 8.350627 5.894755 3.809685 4.766745 2.429920 1.394058 2.788929 4.537256 0.000000 7.863489 2.732580 9.304226 4.663836 7.289590 5.133762 8.145326 9.170270 6.029650 3.808717 5.122266 2.430719 2.790796 1.391685 5.863753 2.427513 0.000000 4.552252 9.137568 5.181679 5.157257 1.347228 3.840096 2.213201 1.323216 2.531240 6.379578 3.585216 6.680648 6.673887 7.379544 3.298790 7.352481 8.002169 0.000000 1.757255 7.886036 4.013624 5.001983 3.473667 2.438518 3.618043 3.833772 3.961176 5.150548 3.428773 5.348167 4.765695 6.520112 1.402824 5.526892 7.106259 3.615903 0.000000 4.026803 6.179544 4.020763 4.681939 3.421360 2.436354 4.353716 4.272551 3.336055 4.949014 3.085063 4.596903 4.019115 5.381908 1.402345 4.354424 5.645617 3.381201 2.401968 0.000000 7.543954 1.768548 8.476341 5.295779 7.414578 5.057614 8.289606 9.087358 6.325194 4.289882 5.358907 2.784780 2.396803 2.395735 5.514558 1.389708 1.392107 7.971932 6.652473 5.165573 0.000000 2.714517 8.404447 2.723965 6.309553 4.248953 3.716329 4.457363 3.949734 4.943304 6.456412 4.657590 6.489132 5.740019 7.597569 2.439045 6.262575 8.011901 3.943390 1.390137 2.788213 7.394238 0.000000 4.539124 6.801153 2.732756 6.055510 4.212594 3.711652 5.084661 4.390573 4.457298 6.290343 4.408118 5.872196 5.121146 6.630249 2.434792 5.234841 6.729097 3.736508 2.782088 1.389042 6.067307 2.425596 0.000000 4.004535 7.903637 1.764204 6.736052 4.551187 4.190186 5.106524 4.215189 5.129160 6.925559 5.032199 6.694556 5.875352 7.627507 2.793324 6.121524 7.830856 3.980492 2.390818 2.394276 7.123249 1.389843 1.390804 0.000000 3.883758 10.556009 6.022704 5.534793 2.092140 4.357244 1.320317 1.363306 3.486186 6.733348 4.182332 7.419163 7.475013 8.332169 4.037043 8.410691 9.185333 2.103400 3.785727 4.726426 9.201873 4.240006 5.113134 4.872947 0.000000 5.366900 8.328651 7.773652 2.678888 2.077384 3.351327 2.739176 4.157288 1.091452 4.421555 2.167273 5.018791 5.673214 5.435491 4.012698 6.585219 6.377929 3.202840 4.942413 4.414748 6.880326 5.964371 5.535483 6.199190 3.869215 0.000000 5.289754 7.183170 6.512288 3.307903 2.069147 2.946129 3.323355 3.917512 1.091633 4.615427 2.149517 4.700788 5.026523 5.069175 3.161724 5.651777 5.688572 2.645371 4.311129 3.041618 5.939262 5.111751 4.091468 4.999086 4.148363 1.764716 0.000000 4.313374 6.547305 8.267234 2.414782 5.221399 2.644631 5.316506 7.013449 4.417627 1.088991 2.915184 2.163109 2.643395 3.427081 3.895231 4.032527 4.587888 6.313573 4.574581 4.847408 4.806889 5.899298 6.109849 6.541550 6.424090 4.761162 4.961639 0.000000 5.989867 6.543245 9.753100 2.351867 6.102580 3.943355 6.291981 8.125526 5.004185 1.092070 3.715326 2.159339 3.320841 2.764953 5.290728 4.507626 4.110712 7.291677 6.172699 6.032981 4.802334 7.500199 7.379879 8.010059 7.531360 5.030066 5.453944 1.770876 0.000000 4.436657 4.874626 6.889910 3.980551 5.714506 2.743045 6.152975 7.197554 5.026680 2.725663 3.631374 2.150834 1.082641 3.390675 3.287808 2.142873 3.873421 6.413975 4.012802 3.769719 3.376699 4.998080 4.792975 5.315960 6.999989 5.752060 5.166059 2.398619 3.603471 0.000000 7.587806 4.872727 10.044901 3.288436 6.689083 4.825002 7.351950 8.792966 5.309935 2.728451 4.412153 2.155854 3.393400 1.084969 5.938311 3.873875 2.140218 7.673605 7.172570 6.090780 3.376983 8.318721 7.392047 8.396115 8.556816 5.331574 5.244648 3.774555 2.638117 4.292024 0.000000 6.410241 2.871913 7.025610 5.821542 7.226699 4.610735 7.973380 8.546540 6.479555 4.678329 5.388559 3.411390 2.156237 3.871796 4.678857 1.082871 3.407784 7.624053 5.488686 4.391555 2.153352 6.021704 5.018396 5.800951 8.688292 7.276485 6.210980 4.714987 5.426759 2.473579 4.956733 0.000000 8.889250 2.871316 10.142257 5.368704 8.018506 6.084391 8.930363 9.927539 6.699579 4.678005 5.941400 3.413108 3.873680 2.155537 6.809303 3.407112 1.082898 8.710015 8.093604 6.495797 2.155053 8.974178 7.542804 8.714461 9.985052 6.945565 6.274272 5.542624 4.836843 4.956301 2.470824 4.299903 0.000000 5.247631 8.689116 4.908939 5.524536 2.134068 4.175986 3.239087 2.153537 2.862208 6.683221 3.948096 6.755515 6.680486 7.319339 3.508385 7.169319 7.771576 1.078345 4.018186 3.141115 7.684939 4.167812 3.331150 3.833808 3.161399 3.587572 2.536101 6.722625 7.629827 6.531534 7.659886 7.400716 8.412945 0.000000 4.878836 5.446169 4.879134 4.371438 3.671272 2.651366 4.778239 4.854679 3.189796 4.679960 2.992857 4.131330 3.702913 4.677531 2.143560 3.895050 4.837621 3.755215 3.381731 1.083633 4.459885 3.871768 2.146585 3.380039 5.318996 4.178728 2.630818 4.815285 5.722836 3.756187 5.358599 4.095065 5.602294 3.351237 0.000000 2.846115 9.350369 2.869707 7.134315 4.967204 4.586104 4.936637 4.328141 5.809916 7.246366 5.529446 7.376622 6.606215 8.546828 3.416086 7.160308 8.994915 4.616600 2.149434 3.869898 8.350178 1.081693 3.407868 2.157081 4.520753 6.779432 6.069775 6.583501 8.252497 5.773846 9.263669 6.858998 9.979531 4.945197 4.953446 0.000000 5.621544 6.645699 2.877668 6.739016 4.919971 4.584060 5.922399 5.032074 5.072874 6.986863 5.160479 6.397512 5.633144 6.977468 3.414274 5.504950 6.884547 4.308328 3.864602 2.150081 6.167996 3.405965 1.082551 2.154720 5.916295 6.108790 4.501325 6.919437 8.062362 5.457237 7.749967 5.231720 7.595545 3.658491 2.478162 4.302497 0.000000 4.078989 11.486507 6.509285 6.278690 3.133340 5.136998 2.101054 2.155884 4.472072 7.411964 5.037528 8.206925 8.248997 9.189340 4.833499 9.241734 10.094986 3.144774 4.337560 5.632141 10.099502 4.705023 5.938049 5.498773 1.079256 4.765517 5.201000 6.999103 8.155827 7.687137 9.401692 9.488329 10.923729 4.174350 6.301174 4.750339 6.776934 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192290 0.1123398 0.0879758 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= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.87D-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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874292937 -2653.80874292947 -0.000000000095 -2653.80874293 2 2.646220043265e+03 -1.172153149776e+04 3.691211899213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11710 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.81D+02 6.46D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 6.78D+01 1.23D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.00D-01 5.69D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.45D-03 3.86D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.32D-05 2.59D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.93D-08 1.24D-05. 67 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 5.05D-11 5.47D-07. 6 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 6.77D-14 2.59D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.09D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 759 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.402 36.841 438.703 45.268 -30.383 310.684 440.052 44.602 511.378 63.423 -39.108 381.692 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112363.400S Thu Jul 22 22:02:18 2021 -1.78422130e+00 -9.42673929e-01 -1.07377736e+00 4.03402245e+02 3.68408541e+01 4.38703016e+02 4.52677887e+01 -3.03825266e+01 3.10683886e+02 -7.9766 -0.0007 -0.0002 0.0027 3.3255 5.9035 11.0181 16.6388 28.7074 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 11.0023 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1.986 7.125 3 0.593 1.984 5.938 4 0.594 1.982 5.472 5 0.595 1.979 4.936 6 0.596 1.977 4.712 7 0.596 1.974 4.509 8 0.600 1.962 3.864 9 0.603 1.952 3.524 10 0.605 1.947 3.402 11 0.608 1.934 3.134 12 0.618 1.904 2.693 13 0.627 1.876 2.401 14 0.627 1.873 2.377 15 0.638 1.840 2.136 16 0.665 1.755 1.700 17 0.674 1.729 1.600 18 0.674 1.728 1.596 19 0.691 1.678 1.429 20 0.713 1.615 1.259 21 0.718 1.600 1.223 22 0.735 1.554 1.121 23 0.751 1.511 1.036 24 0.764 1.477 0.974 25 0.766 1.469 0.961 26 0.776 1.443 0.917 27 0.784 1.424 0.888 28 0.811 1.356 0.789 29 0.827 1.317 0.738 30 0.845 1.274 0.686 31 0.870 1.217 0.622 32 0.927 1.093 0.502 33 0.936 1.076 0.486 0.285406e-98 -98.544537 -226.907181 0.165331e+27 26.218354 60.369992 0.271748e+11 10.434166 24.025555 0.100000e+01 0.000000 0.000000 0.326301e+09 8.513618 19.603330 0.186453e+08 7.270571 16.741107 9 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087429 2.369E-9 3.501E-6 0.2712427 0.2937824 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0.1416256 0.0128271 -0.0368636 0.0440515 -0.0665846 0.0487982 -0.0440294 0.0450423 0.117125 0.1455387 0.0305298 -0.0372374 0.0206137 -0.0160401 0.0473627 -0.0495347 0.0296126 0.1380146 0.0586817 -0.0047336 -0.1056917 -0.0224281 0.1183337 -0.00671 -0.1155493 -0.0031245 0.0852979 0.1033582 -0.0020629 -0.03471 -0.0156679 0.1392758 -0.0653597 -0.0477068 -0.0478416 0.1679643 0.0430116 0.0587315 -0.0898691 0.0550156 0.1089201 -0.0164627 -0.0913124 -0.0163727 0.0787009 0.0921615 0.0317694 -0.0654661 0.0274798 0.1341603 -0.0104807 -0.0520107 -0.0148229 0.1162669 0.1318282 0.0328167 -0.0260159 0.016304 0.0576206 -0.0882851 -0.0180427 -0.0935519 0.0824189 0.0746387 -0.02325 -0.0438854 -0.0076172 0.1235309 -0.055336 -0.0517031 -0.0627689 0.1096542 406.5689143|-40.3984145|432.4429422|45.5714212|33.153293|313.7772897 -0.000000877 -0.000004582 0.000004068 -0.000001599 -0.000000546 -0.000010194 0.000001453 -0.000002738 -0.000006629 -0.000005922 0.000001070 0.000005208 0.000003563 -0.000000127 0.000007568 -0.000000027 0.000000772 -0.000001709 -0.000003728 0.000000085 0.000003990 0.000001587 0.000002880 0.000006307 -0.000000179 0.000005026 0.000003430 0.000003854 0.000002343 -0.000000552 0.000005688 -0.000004706 0.000008445 -0.000000836 -0.000002526 -0.000000792 -0.000000699 -0.000001853 -0.000002218 -0.000000350 0.000000761 -0.000000957 -0.000001072 -0.000001111 0.000000063 -0.000001428 -0.000002900 -0.000006026 -0.000000445 0.000001419 -0.000003985 0.000000349 0.000004391 0.000002185 -0.000003096 -0.000004037 -0.000002884 -0.000000144 0.000001575 -0.000003909 0.000002582 0.000004887 -0.000003548 0.000000957 -0.000004410 -0.000002092 0.000001861 -0.000000826 -0.000004145 -0.000003788 0.000003099 -0.000003526 0.000002022 -0.000001349 0.000005063 0.000001202 0.000003911 0.000007211 0.000001336 0.000005059 0.000002892 -0.000001502 -0.000004432 0.000003969 -0.000000682 -0.000004013 0.000005389 -0.000001335 -0.000003906 -0.000002616 0.000000761 0.000001746 0.000001202 -0.000000980 -0.000002059 -0.000007651 0.000000927 0.000003692 -0.000003745 0.000001575 0.000004376 0.000002100 0.000000600 0.000002181 -0.000002223 -0.000001391 -0.000004818 -0.000001931 -0.000000255 0.000002992 -0.000005654 0.000000016 -0.000001321 0.000007894 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 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF39 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 2730.3493568227 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505630937 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.952914 0.000000 5.426078 9.002974 0.000000 5.085159 6.989734 8.487556 0.000000 4.086625 8.763102 6.015506 3.923204 0.000000 3.010941 6.581180 5.954378 2.651199 2.997902 0.000000 3.640483 9.743749 6.525075 4.253797 1.359064 3.446849 0.000000 4.473020 10.274156 5.176176 6.054362 2.187149 4.621173 2.258223 0.000000 4.613522 7.732985 6.728414 2.742220 1.452122 2.510543 2.445602 3.605533 0.000000 5.135949 6.058375 8.667309 1.849271 5.259270 2.896728 5.544075 7.234527 4.202273 0.000000 3.880946 6.923713 6.769584 1.771435 2.481701 1.268522 3.048997 4.508503 1.529621 2.806287 0.000000 5.738361 4.553308 8.358654 2.810574 5.756757 3.204187 6.320808 7.672587 4.624369 1.505147 3.323309 0.000000 5.333489 4.025809 7.445383 3.802396 5.947277 3.125587 6.542384 7.604769 5.035001 2.523223 3.716463 1.397778 0.000000 7.048310 4.023789 9.239394 3.409108 6.489932 4.311431 7.201002 8.491335 5.192954 2.523499 4.161076 1.399694 2.407090 0.000000 2.736806 6.799365 4.557399 3.980872 2.950280 1.398223 3.520314 3.984495 2.973536 4.219349 2.350323 4.252480 3.793787 5.299640 0.000000 6.359442 2.731869 7.509422 4.962621 6.808604 4.180295 7.566279 8.350627 5.894755 3.809685 4.766745 2.429920 1.394058 2.788929 4.537256 0.000000 7.863489 2.732580 9.304226 4.663836 7.289590 5.133762 8.145326 9.170270 6.029650 3.808717 5.122266 2.430719 2.790796 1.391685 5.863753 2.427513 0.000000 4.552252 9.137568 5.181679 5.157257 1.347228 3.840096 2.213201 1.323216 2.531240 6.379578 3.585216 6.680648 6.673887 7.379544 3.298790 7.352481 8.002169 0.000000 1.757255 7.886036 4.013624 5.001983 3.473667 2.438518 3.618043 3.833772 3.961176 5.150548 3.428773 5.348167 4.765695 6.520112 1.402824 5.526892 7.106259 3.615903 0.000000 4.026803 6.179544 4.020763 4.681939 3.421360 2.436354 4.353716 4.272551 3.336055 4.949014 3.085063 4.596903 4.019115 5.381908 1.402345 4.354424 5.645617 3.381201 2.401968 0.000000 7.543954 1.768548 8.476341 5.295779 7.414578 5.057614 8.289606 9.087358 6.325194 4.289882 5.358907 2.784780 2.396803 2.395735 5.514558 1.389708 1.392107 7.971932 6.652473 5.165573 0.000000 2.714517 8.404447 2.723965 6.309553 4.248953 3.716329 4.457363 3.949734 4.943304 6.456412 4.657590 6.489132 5.740019 7.597569 2.439045 6.262575 8.011901 3.943390 1.390137 2.788213 7.394238 0.000000 4.539124 6.801153 2.732756 6.055510 4.212594 3.711652 5.084661 4.390573 4.457298 6.290343 4.408118 5.872196 5.121146 6.630249 2.434792 5.234841 6.729097 3.736508 2.782088 1.389042 6.067307 2.425596 0.000000 4.004535 7.903637 1.764204 6.736052 4.551187 4.190186 5.106524 4.215189 5.129160 6.925559 5.032199 6.694556 5.875352 7.627507 2.793324 6.121524 7.830856 3.980492 2.390818 2.394276 7.123249 1.389843 1.390804 0.000000 3.883758 10.556009 6.022704 5.534793 2.092140 4.357244 1.320317 1.363306 3.486186 6.733348 4.182332 7.419163 7.475013 8.332169 4.037043 8.410691 9.185333 2.103400 3.785727 4.726426 9.201873 4.240006 5.113134 4.872947 0.000000 5.366900 8.328651 7.773652 2.678888 2.077384 3.351327 2.739176 4.157288 1.091452 4.421555 2.167273 5.018791 5.673214 5.435491 4.012698 6.585219 6.377929 3.202840 4.942413 4.414748 6.880326 5.964371 5.535483 6.199190 3.869215 0.000000 5.289754 7.183170 6.512288 3.307903 2.069147 2.946129 3.323355 3.917512 1.091633 4.615427 2.149517 4.700788 5.026523 5.069175 3.161724 5.651777 5.688572 2.645371 4.311129 3.041618 5.939262 5.111751 4.091468 4.999086 4.148363 1.764716 0.000000 4.313374 6.547305 8.267234 2.414782 5.221399 2.644631 5.316506 7.013449 4.417627 1.088991 2.915184 2.163109 2.643395 3.427081 3.895231 4.032527 4.587888 6.313573 4.574581 4.847408 4.806889 5.899298 6.109849 6.541550 6.424090 4.761162 4.961639 0.000000 5.989867 6.543245 9.753100 2.351867 6.102580 3.943355 6.291981 8.125526 5.004185 1.092070 3.715326 2.159339 3.320841 2.764953 5.290728 4.507626 4.110712 7.291677 6.172699 6.032981 4.802334 7.500199 7.379879 8.010059 7.531360 5.030066 5.453944 1.770876 0.000000 4.436657 4.874626 6.889910 3.980551 5.714506 2.743045 6.152975 7.197554 5.026680 2.725663 3.631374 2.150834 1.082641 3.390675 3.287808 2.142873 3.873421 6.413975 4.012802 3.769719 3.376699 4.998080 4.792975 5.315960 6.999989 5.752060 5.166059 2.398619 3.603471 0.000000 7.587806 4.872727 10.044901 3.288436 6.689083 4.825002 7.351950 8.792966 5.309935 2.728451 4.412153 2.155854 3.393400 1.084969 5.938311 3.873875 2.140218 7.673605 7.172570 6.090780 3.376983 8.318721 7.392047 8.396115 8.556816 5.331574 5.244648 3.774555 2.638117 4.292024 0.000000 6.410241 2.871913 7.025610 5.821542 7.226699 4.610735 7.973380 8.546540 6.479555 4.678329 5.388559 3.411390 2.156237 3.871796 4.678857 1.082871 3.407784 7.624053 5.488686 4.391555 2.153352 6.021704 5.018396 5.800951 8.688292 7.276485 6.210980 4.714987 5.426759 2.473579 4.956733 0.000000 8.889250 2.871316 10.142257 5.368704 8.018506 6.084391 8.930363 9.927539 6.699579 4.678005 5.941400 3.413108 3.873680 2.155537 6.809303 3.407112 1.082898 8.710015 8.093604 6.495797 2.155053 8.974178 7.542804 8.714461 9.985052 6.945565 6.274272 5.542624 4.836843 4.956301 2.470824 4.299903 0.000000 5.247631 8.689116 4.908939 5.524536 2.134068 4.175986 3.239087 2.153537 2.862208 6.683221 3.948096 6.755515 6.680486 7.319339 3.508385 7.169319 7.771576 1.078345 4.018186 3.141115 7.684939 4.167812 3.331150 3.833808 3.161399 3.587572 2.536101 6.722625 7.629827 6.531534 7.659886 7.400716 8.412945 0.000000 4.878836 5.446169 4.879134 4.371438 3.671272 2.651366 4.778239 4.854679 3.189796 4.679960 2.992857 4.131330 3.702913 4.677531 2.143560 3.895050 4.837621 3.755215 3.381731 1.083633 4.459885 3.871768 2.146585 3.380039 5.318996 4.178728 2.630818 4.815285 5.722836 3.756187 5.358599 4.095065 5.602294 3.351237 0.000000 2.846115 9.350369 2.869707 7.134315 4.967204 4.586104 4.936637 4.328141 5.809916 7.246366 5.529446 7.376622 6.606215 8.546828 3.416086 7.160308 8.994915 4.616600 2.149434 3.869898 8.350178 1.081693 3.407868 2.157081 4.520753 6.779432 6.069775 6.583501 8.252497 5.773846 9.263669 6.858998 9.979531 4.945197 4.953446 0.000000 5.621544 6.645699 2.877668 6.739016 4.919971 4.584060 5.922399 5.032074 5.072874 6.986863 5.160479 6.397512 5.633144 6.977468 3.414274 5.504950 6.884547 4.308328 3.864602 2.150081 6.167996 3.405965 1.082551 2.154720 5.916295 6.108790 4.501325 6.919437 8.062362 5.457237 7.749967 5.231720 7.595545 3.658491 2.478162 4.302497 0.000000 4.078989 11.486507 6.509285 6.278690 3.133340 5.136998 2.101054 2.155884 4.472072 7.411964 5.037528 8.206925 8.248997 9.189340 4.833499 9.241734 10.094986 3.144774 4.337560 5.632141 10.099502 4.705023 5.938049 5.498773 1.079256 4.765517 5.201000 6.999103 8.155827 7.687137 9.401692 9.488329 10.923729 4.174350 6.301174 4.750339 6.776934 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192290 0.1123398 0.0879758 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= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.87D-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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874292906 -2653.80874292932 -0.000000000257 -2653.80874293 2 2.646220043231e+03 -1.172153149834e+04 3.691211899831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1749S Thu Jul 22 22:04:16 2021 GINC-BELVIS4 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF39 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087429 RMSD=4.000e-10 Dipole=1.8177349,-0.8061773,1.1273846 Quadrupole=-11.68171,-0.8411992,12.5229092,-9.9352373,1.2738692,-2.3138651 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1773454784 -0.7680303365 -2.5875959598 0 5.194888494 2.9176576379 0.9081939907 0 -3.7318547822 3.7117200918 0.0501413545 0 1.5031327466 -2.9684277629 0.1457491832 0 -2.0912916213 -1.93278659 1.3285808166 0 0.0149903799 -0.8798936008 -0.5267917241 0 -2.7341233754 -2.7253658936 0.4310053765 0 -4.1749709818 -1.2702565001 1.3829422114 0 -0.6670198914 -2.0824068205 1.5688350023 0 2.5530201925 -2.1387756334 -1.1306580642 0 0.1726538508 -1.8118351199 0.3192437743 0 3.2173514972 -0.8824422463 -0.6349190928 0 2.8195520658 0.3702510435 -1.1106270981 0 4.2427983823 -0.9466956076 0.3155936764 0 -0.8937553312 0.169530967 -0.3597088192 0 3.4223831782 1.5387800413 -0.6474504431 0 4.855863471 0.2087272072 0.7909216883 0 -2.9667586704 -1.0733290414 1.8852797903 0 -1.9435251122 0.36925375 -1.2685594416 0 -0.7132125348 1.1246089782 0.6511337169 0 4.4309060208 1.4416135279 0.3037224426 0 -2.8193948983 1.4420220279 -1.1481367902 0 -1.568319129 2.2113637301 0.7822617698 0 -2.6216757959 2.3506205969 -0.1151702712 0 -3.9784675239 -2.2891865331 0.498763836 0 -0.4795163402 -3.0903717408 1.9431565042 0 -0.3802302727 -1.376120224 2.350227026 0 1.9287443572 -1.9528949405 -2.003371982 0 3.2872838254 -2.9059900922 -1.385324585 0 2.0270462942 0.4384748105 -1.8450595872 0 4.5676820646 -1.909831122 0.6950384252 0 3.1062773211 2.5053916665 -1.0194021262 0 5.6493337429 0.1505659617 1.5255582479 0 -2.6780855078 -0.3369768932 2.6182743186 0 0.1151816703 1.0014274167 1.3387739392 0 -3.6367503682 1.5603951552 -1.8466910971 0 -1.4174073041 2.9346590008 1.5734546353 0 -4.7653021713 -2.7131018601 -0.1061988763 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_cis CONF39 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 2730.3493568227 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505630937 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.952914 0.000000 5.426078 9.002974 0.000000 5.085159 6.989734 8.487556 0.000000 4.086625 8.763102 6.015506 3.923204 0.000000 3.010941 6.581180 5.954378 2.651199 2.997902 0.000000 3.640483 9.743749 6.525075 4.253797 1.359064 3.446849 0.000000 4.473020 10.274156 5.176176 6.054362 2.187149 4.621173 2.258223 0.000000 4.613522 7.732985 6.728414 2.742220 1.452122 2.510543 2.445602 3.605533 0.000000 5.135949 6.058375 8.667309 1.849271 5.259270 2.896728 5.544075 7.234527 4.202273 0.000000 3.880946 6.923713 6.769584 1.771435 2.481701 1.268522 3.048997 4.508503 1.529621 2.806287 0.000000 5.738361 4.553308 8.358654 2.810574 5.756757 3.204187 6.320808 7.672587 4.624369 1.505147 3.323309 0.000000 5.333489 4.025809 7.445383 3.802396 5.947277 3.125587 6.542384 7.604769 5.035001 2.523223 3.716463 1.397778 0.000000 7.048310 4.023789 9.239394 3.409108 6.489932 4.311431 7.201002 8.491335 5.192954 2.523499 4.161076 1.399694 2.407090 0.000000 2.736806 6.799365 4.557399 3.980872 2.950280 1.398223 3.520314 3.984495 2.973536 4.219349 2.350323 4.252480 3.793787 5.299640 0.000000 6.359442 2.731869 7.509422 4.962621 6.808604 4.180295 7.566279 8.350627 5.894755 3.809685 4.766745 2.429920 1.394058 2.788929 4.537256 0.000000 7.863489 2.732580 9.304226 4.663836 7.289590 5.133762 8.145326 9.170270 6.029650 3.808717 5.122266 2.430719 2.790796 1.391685 5.863753 2.427513 0.000000 4.552252 9.137568 5.181679 5.157257 1.347228 3.840096 2.213201 1.323216 2.531240 6.379578 3.585216 6.680648 6.673887 7.379544 3.298790 7.352481 8.002169 0.000000 1.757255 7.886036 4.013624 5.001983 3.473667 2.438518 3.618043 3.833772 3.961176 5.150548 3.428773 5.348167 4.765695 6.520112 1.402824 5.526892 7.106259 3.615903 0.000000 4.026803 6.179544 4.020763 4.681939 3.421360 2.436354 4.353716 4.272551 3.336055 4.949014 3.085063 4.596903 4.019115 5.381908 1.402345 4.354424 5.645617 3.381201 2.401968 0.000000 7.543954 1.768548 8.476341 5.295779 7.414578 5.057614 8.289606 9.087358 6.325194 4.289882 5.358907 2.784780 2.396803 2.395735 5.514558 1.389708 1.392107 7.971932 6.652473 5.165573 0.000000 2.714517 8.404447 2.723965 6.309553 4.248953 3.716329 4.457363 3.949734 4.943304 6.456412 4.657590 6.489132 5.740019 7.597569 2.439045 6.262575 8.011901 3.943390 1.390137 2.788213 7.394238 0.000000 4.539124 6.801153 2.732756 6.055510 4.212594 3.711652 5.084661 4.390573 4.457298 6.290343 4.408118 5.872196 5.121146 6.630249 2.434792 5.234841 6.729097 3.736508 2.782088 1.389042 6.067307 2.425596 0.000000 4.004535 7.903637 1.764204 6.736052 4.551187 4.190186 5.106524 4.215189 5.129160 6.925559 5.032199 6.694556 5.875352 7.627507 2.793324 6.121524 7.830856 3.980492 2.390818 2.394276 7.123249 1.389843 1.390804 0.000000 3.883758 10.556009 6.022704 5.534793 2.092140 4.357244 1.320317 1.363306 3.486186 6.733348 4.182332 7.419163 7.475013 8.332169 4.037043 8.410691 9.185333 2.103400 3.785727 4.726426 9.201873 4.240006 5.113134 4.872947 0.000000 5.366900 8.328651 7.773652 2.678888 2.077384 3.351327 2.739176 4.157288 1.091452 4.421555 2.167273 5.018791 5.673214 5.435491 4.012698 6.585219 6.377929 3.202840 4.942413 4.414748 6.880326 5.964371 5.535483 6.199190 3.869215 0.000000 5.289754 7.183170 6.512288 3.307903 2.069147 2.946129 3.323355 3.917512 1.091633 4.615427 2.149517 4.700788 5.026523 5.069175 3.161724 5.651777 5.688572 2.645371 4.311129 3.041618 5.939262 5.111751 4.091468 4.999086 4.148363 1.764716 0.000000 4.313374 6.547305 8.267234 2.414782 5.221399 2.644631 5.316506 7.013449 4.417627 1.088991 2.915184 2.163109 2.643395 3.427081 3.895231 4.032527 4.587888 6.313573 4.574581 4.847408 4.806889 5.899298 6.109849 6.541550 6.424090 4.761162 4.961639 0.000000 5.989867 6.543245 9.753100 2.351867 6.102580 3.943355 6.291981 8.125526 5.004185 1.092070 3.715326 2.159339 3.320841 2.764953 5.290728 4.507626 4.110712 7.291677 6.172699 6.032981 4.802334 7.500199 7.379879 8.010059 7.531360 5.030066 5.453944 1.770876 0.000000 4.436657 4.874626 6.889910 3.980551 5.714506 2.743045 6.152975 7.197554 5.026680 2.725663 3.631374 2.150834 1.082641 3.390675 3.287808 2.142873 3.873421 6.413975 4.012802 3.769719 3.376699 4.998080 4.792975 5.315960 6.999989 5.752060 5.166059 2.398619 3.603471 0.000000 7.587806 4.872727 10.044901 3.288436 6.689083 4.825002 7.351950 8.792966 5.309935 2.728451 4.412153 2.155854 3.393400 1.084969 5.938311 3.873875 2.140218 7.673605 7.172570 6.090780 3.376983 8.318721 7.392047 8.396115 8.556816 5.331574 5.244648 3.774555 2.638117 4.292024 0.000000 6.410241 2.871913 7.025610 5.821542 7.226699 4.610735 7.973380 8.546540 6.479555 4.678329 5.388559 3.411390 2.156237 3.871796 4.678857 1.082871 3.407784 7.624053 5.488686 4.391555 2.153352 6.021704 5.018396 5.800951 8.688292 7.276485 6.210980 4.714987 5.426759 2.473579 4.956733 0.000000 8.889250 2.871316 10.142257 5.368704 8.018506 6.084391 8.930363 9.927539 6.699579 4.678005 5.941400 3.413108 3.873680 2.155537 6.809303 3.407112 1.082898 8.710015 8.093604 6.495797 2.155053 8.974178 7.542804 8.714461 9.985052 6.945565 6.274272 5.542624 4.836843 4.956301 2.470824 4.299903 0.000000 5.247631 8.689116 4.908939 5.524536 2.134068 4.175986 3.239087 2.153537 2.862208 6.683221 3.948096 6.755515 6.680486 7.319339 3.508385 7.169319 7.771576 1.078345 4.018186 3.141115 7.684939 4.167812 3.331150 3.833808 3.161399 3.587572 2.536101 6.722625 7.629827 6.531534 7.659886 7.400716 8.412945 0.000000 4.878836 5.446169 4.879134 4.371438 3.671272 2.651366 4.778239 4.854679 3.189796 4.679960 2.992857 4.131330 3.702913 4.677531 2.143560 3.895050 4.837621 3.755215 3.381731 1.083633 4.459885 3.871768 2.146585 3.380039 5.318996 4.178728 2.630818 4.815285 5.722836 3.756187 5.358599 4.095065 5.602294 3.351237 0.000000 2.846115 9.350369 2.869707 7.134315 4.967204 4.586104 4.936637 4.328141 5.809916 7.246366 5.529446 7.376622 6.606215 8.546828 3.416086 7.160308 8.994915 4.616600 2.149434 3.869898 8.350178 1.081693 3.407868 2.157081 4.520753 6.779432 6.069775 6.583501 8.252497 5.773846 9.263669 6.858998 9.979531 4.945197 4.953446 0.000000 5.621544 6.645699 2.877668 6.739016 4.919971 4.584060 5.922399 5.032074 5.072874 6.986863 5.160479 6.397512 5.633144 6.977468 3.414274 5.504950 6.884547 4.308328 3.864602 2.150081 6.167996 3.405965 1.082551 2.154720 5.916295 6.108790 4.501325 6.919437 8.062362 5.457237 7.749967 5.231720 7.595545 3.658491 2.478162 4.302497 0.000000 4.078989 11.486507 6.509285 6.278690 3.133340 5.136998 2.101054 2.155884 4.472072 7.411964 5.037528 8.206925 8.248997 9.189340 4.833499 9.241734 10.094986 3.144774 4.337560 5.632141 10.099502 4.705023 5.938049 5.498773 1.079256 4.765517 5.201000 6.999103 8.155827 7.687137 9.401692 9.488329 10.923729 4.174350 6.301174 4.750339 6.776934 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192290 0.1123398 0.0879758 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= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.87D-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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874292906 -2653.80874292917 -0.000000000104 -2653.80874293 2 2.646220043231e+03 -1.172153149834e+04 3.691211899832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0606 305.34 0.1388 0.000 105 106 0.67785 -2653.65951959 2 Singlet-A 4.5159 274.55 0.0220 0.000 102 106 -0.22671 105 107 0.56237 105 108 0.32836 3 Singlet-A 4.6930 264.19 0.0165 0.000 105 107 -0.37009 105 108 0.57288 4 Singlet-A 4.7779 259.49 0.1449 0.000 104 106 0.67597 105 110 -0.12256 5 Singlet-A 4.9816 248.88 0.0463 0.000 103 106 -0.17968 105 109 0.62885 105 110 0.21819 6 Singlet-A 5.0189 247.04 0.0369 0.000 103 106 0.40126 103 107 -0.10804 104 106 -0.11906 104 107 -0.13310 104 109 -0.22335 105 109 0.27141 105 110 -0.35765 7 Singlet-A 5.0587 245.09 0.0250 0.000 101 107 -0.22930 101 108 0.16901 101 109 -0.12053 103 106 0.12863 104 107 -0.21689 104 108 0.32469 104 109 0.40242 105 110 -0.11659 8 Singlet-A 5.1139 242.44 0.0852 0.000 103 106 0.11654 103 107 -0.22610 103 108 0.13257 104 107 -0.39335 104 109 -0.11403 105 108 -0.11226 105 110 0.41008 105 111 -0.19269 9 Singlet-A 5.1501 240.74 0.0074 0.000 105 111 0.34507 105 112 0.58404 10 Singlet-A 5.1724 239.71 0.0514 0.000 103 106 0.42453 103 107 0.22488 103 108 -0.12271 104 107 0.31141 105 110 0.27470 105 111 -0.19681 105 112 0.14803 PT48834.400S Thu Jul 22 22:55:49 2021 GINC-BELVIS4 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF39 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087429 RMSD=3.745e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1773454784 -0.7680303365 -2.5875959598 0 5.194888494 2.9176576379 0.9081939907 0 -3.7318547822 3.7117200918 0.0501413545 0 1.5031327466 -2.9684277629 0.1457491832 0 -2.0912916213 -1.93278659 1.3285808166 0 0.0149903799 -0.8798936008 -0.5267917241 0 -2.7341233754 -2.7253658936 0.4310053765 0 -4.1749709818 -1.2702565001 1.3829422114 0 -0.6670198914 -2.0824068205 1.5688350023 0 2.5530201925 -2.1387756334 -1.1306580642 0 0.1726538508 -1.8118351199 0.3192437743 0 3.2173514972 -0.8824422463 -0.6349190928 0 2.8195520658 0.3702510435 -1.1106270981 0 4.2427983823 -0.9466956076 0.3155936764 0 -0.8937553312 0.169530967 -0.3597088192 0 3.4223831782 1.5387800413 -0.6474504431 0 4.855863471 0.2087272072 0.7909216883 0 -2.9667586704 -1.0733290414 1.8852797903 0 -1.9435251122 0.36925375 -1.2685594416 0 -0.7132125348 1.1246089782 0.6511337169 0 4.4309060208 1.4416135279 0.3037224426 0 -2.8193948983 1.4420220279 -1.1481367902 0 -1.568319129 2.2113637301 0.7822617698 0 -2.6216757959 2.3506205969 -0.1151702712 0 -3.9784675239 -2.2891865331 0.498763836 0 -0.4795163402 -3.0903717408 1.9431565042 0 -0.3802302727 -1.376120224 2.350227026 0 1.9287443572 -1.9528949405 -2.003371982 0 3.2872838254 -2.9059900922 -1.385324585 0 2.0270462942 0.4384748105 -1.8450595872 0 4.5676820646 -1.909831122 0.6950384252 0 3.1062773211 2.5053916665 -1.0194021262 0 5.6493337429 0.1505659617 1.5255582479 0 -2.6780855078 -0.3369768932 2.6182743186 0 0.1151816703 1.0014274167 1.3387739392 0 -3.6367503682 1.5603951552 -1.8466910971 0 -1.4174073041 2.9346590008 1.5734546353 0 -4.7653021713 -2.7131018601 -0.1061988763 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF39 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 2730.3493568227 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505630937 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.952914 0.000000 5.426078 9.002974 0.000000 5.085159 6.989734 8.487556 0.000000 4.086625 8.763102 6.015506 3.923204 0.000000 3.010941 6.581180 5.954378 2.651199 2.997902 0.000000 3.640483 9.743749 6.525075 4.253797 1.359064 3.446849 0.000000 4.473020 10.274156 5.176176 6.054362 2.187149 4.621173 2.258223 0.000000 4.613522 7.732985 6.728414 2.742220 1.452122 2.510543 2.445602 3.605533 0.000000 5.135949 6.058375 8.667309 1.849271 5.259270 2.896728 5.544075 7.234527 4.202273 0.000000 3.880946 6.923713 6.769584 1.771435 2.481701 1.268522 3.048997 4.508503 1.529621 2.806287 0.000000 5.738361 4.553308 8.358654 2.810574 5.756757 3.204187 6.320808 7.672587 4.624369 1.505147 3.323309 0.000000 5.333489 4.025809 7.445383 3.802396 5.947277 3.125587 6.542384 7.604769 5.035001 2.523223 3.716463 1.397778 0.000000 7.048310 4.023789 9.239394 3.409108 6.489932 4.311431 7.201002 8.491335 5.192954 2.523499 4.161076 1.399694 2.407090 0.000000 2.736806 6.799365 4.557399 3.980872 2.950280 1.398223 3.520314 3.984495 2.973536 4.219349 2.350323 4.252480 3.793787 5.299640 0.000000 6.359442 2.731869 7.509422 4.962621 6.808604 4.180295 7.566279 8.350627 5.894755 3.809685 4.766745 2.429920 1.394058 2.788929 4.537256 0.000000 7.863489 2.732580 9.304226 4.663836 7.289590 5.133762 8.145326 9.170270 6.029650 3.808717 5.122266 2.430719 2.790796 1.391685 5.863753 2.427513 0.000000 4.552252 9.137568 5.181679 5.157257 1.347228 3.840096 2.213201 1.323216 2.531240 6.379578 3.585216 6.680648 6.673887 7.379544 3.298790 7.352481 8.002169 0.000000 1.757255 7.886036 4.013624 5.001983 3.473667 2.438518 3.618043 3.833772 3.961176 5.150548 3.428773 5.348167 4.765695 6.520112 1.402824 5.526892 7.106259 3.615903 0.000000 4.026803 6.179544 4.020763 4.681939 3.421360 2.436354 4.353716 4.272551 3.336055 4.949014 3.085063 4.596903 4.019115 5.381908 1.402345 4.354424 5.645617 3.381201 2.401968 0.000000 7.543954 1.768548 8.476341 5.295779 7.414578 5.057614 8.289606 9.087358 6.325194 4.289882 5.358907 2.784780 2.396803 2.395735 5.514558 1.389708 1.392107 7.971932 6.652473 5.165573 0.000000 2.714517 8.404447 2.723965 6.309553 4.248953 3.716329 4.457363 3.949734 4.943304 6.456412 4.657590 6.489132 5.740019 7.597569 2.439045 6.262575 8.011901 3.943390 1.390137 2.788213 7.394238 0.000000 4.539124 6.801153 2.732756 6.055510 4.212594 3.711652 5.084661 4.390573 4.457298 6.290343 4.408118 5.872196 5.121146 6.630249 2.434792 5.234841 6.729097 3.736508 2.782088 1.389042 6.067307 2.425596 0.000000 4.004535 7.903637 1.764204 6.736052 4.551187 4.190186 5.106524 4.215189 5.129160 6.925559 5.032199 6.694556 5.875352 7.627507 2.793324 6.121524 7.830856 3.980492 2.390818 2.394276 7.123249 1.389843 1.390804 0.000000 3.883758 10.556009 6.022704 5.534793 2.092140 4.357244 1.320317 1.363306 3.486186 6.733348 4.182332 7.419163 7.475013 8.332169 4.037043 8.410691 9.185333 2.103400 3.785727 4.726426 9.201873 4.240006 5.113134 4.872947 0.000000 5.366900 8.328651 7.773652 2.678888 2.077384 3.351327 2.739176 4.157288 1.091452 4.421555 2.167273 5.018791 5.673214 5.435491 4.012698 6.585219 6.377929 3.202840 4.942413 4.414748 6.880326 5.964371 5.535483 6.199190 3.869215 0.000000 5.289754 7.183170 6.512288 3.307903 2.069147 2.946129 3.323355 3.917512 1.091633 4.615427 2.149517 4.700788 5.026523 5.069175 3.161724 5.651777 5.688572 2.645371 4.311129 3.041618 5.939262 5.111751 4.091468 4.999086 4.148363 1.764716 0.000000 4.313374 6.547305 8.267234 2.414782 5.221399 2.644631 5.316506 7.013449 4.417627 1.088991 2.915184 2.163109 2.643395 3.427081 3.895231 4.032527 4.587888 6.313573 4.574581 4.847408 4.806889 5.899298 6.109849 6.541550 6.424090 4.761162 4.961639 0.000000 5.989867 6.543245 9.753100 2.351867 6.102580 3.943355 6.291981 8.125526 5.004185 1.092070 3.715326 2.159339 3.320841 2.764953 5.290728 4.507626 4.110712 7.291677 6.172699 6.032981 4.802334 7.500199 7.379879 8.010059 7.531360 5.030066 5.453944 1.770876 0.000000 4.436657 4.874626 6.889910 3.980551 5.714506 2.743045 6.152975 7.197554 5.026680 2.725663 3.631374 2.150834 1.082641 3.390675 3.287808 2.142873 3.873421 6.413975 4.012802 3.769719 3.376699 4.998080 4.792975 5.315960 6.999989 5.752060 5.166059 2.398619 3.603471 0.000000 7.587806 4.872727 10.044901 3.288436 6.689083 4.825002 7.351950 8.792966 5.309935 2.728451 4.412153 2.155854 3.393400 1.084969 5.938311 3.873875 2.140218 7.673605 7.172570 6.090780 3.376983 8.318721 7.392047 8.396115 8.556816 5.331574 5.244648 3.774555 2.638117 4.292024 0.000000 6.410241 2.871913 7.025610 5.821542 7.226699 4.610735 7.973380 8.546540 6.479555 4.678329 5.388559 3.411390 2.156237 3.871796 4.678857 1.082871 3.407784 7.624053 5.488686 4.391555 2.153352 6.021704 5.018396 5.800951 8.688292 7.276485 6.210980 4.714987 5.426759 2.473579 4.956733 0.000000 8.889250 2.871316 10.142257 5.368704 8.018506 6.084391 8.930363 9.927539 6.699579 4.678005 5.941400 3.413108 3.873680 2.155537 6.809303 3.407112 1.082898 8.710015 8.093604 6.495797 2.155053 8.974178 7.542804 8.714461 9.985052 6.945565 6.274272 5.542624 4.836843 4.956301 2.470824 4.299903 0.000000 5.247631 8.689116 4.908939 5.524536 2.134068 4.175986 3.239087 2.153537 2.862208 6.683221 3.948096 6.755515 6.680486 7.319339 3.508385 7.169319 7.771576 1.078345 4.018186 3.141115 7.684939 4.167812 3.331150 3.833808 3.161399 3.587572 2.536101 6.722625 7.629827 6.531534 7.659886 7.400716 8.412945 0.000000 4.878836 5.446169 4.879134 4.371438 3.671272 2.651366 4.778239 4.854679 3.189796 4.679960 2.992857 4.131330 3.702913 4.677531 2.143560 3.895050 4.837621 3.755215 3.381731 1.083633 4.459885 3.871768 2.146585 3.380039 5.318996 4.178728 2.630818 4.815285 5.722836 3.756187 5.358599 4.095065 5.602294 3.351237 0.000000 2.846115 9.350369 2.869707 7.134315 4.967204 4.586104 4.936637 4.328141 5.809916 7.246366 5.529446 7.376622 6.606215 8.546828 3.416086 7.160308 8.994915 4.616600 2.149434 3.869898 8.350178 1.081693 3.407868 2.157081 4.520753 6.779432 6.069775 6.583501 8.252497 5.773846 9.263669 6.858998 9.979531 4.945197 4.953446 0.000000 5.621544 6.645699 2.877668 6.739016 4.919971 4.584060 5.922399 5.032074 5.072874 6.986863 5.160479 6.397512 5.633144 6.977468 3.414274 5.504950 6.884547 4.308328 3.864602 2.150081 6.167996 3.405965 1.082551 2.154720 5.916295 6.108790 4.501325 6.919437 8.062362 5.457237 7.749967 5.231720 7.595545 3.658491 2.478162 4.302497 0.000000 4.078989 11.486507 6.509285 6.278690 3.133340 5.136998 2.101054 2.155884 4.472072 7.411964 5.037528 8.206925 8.248997 9.189340 4.833499 9.241734 10.094986 3.144774 4.337560 5.632141 10.099502 4.705023 5.938049 5.498773 1.079256 4.765517 5.201000 6.999103 8.155827 7.687137 9.401692 9.488329 10.923729 4.174350 6.301174 4.750339 6.776934 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192290 0.1123398 0.0879758 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.14D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.18D-07 NBFU= 1119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1248 1242 1242 1248 1248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81263180845 -2653.89112998591 -0.078498177456 -2653.89096238975 0.000167596153 -2653.89167302552 -0.000710635769 -2653.89173209837 -0.000059072847 -2653.89173718253 -0.000005084165 -2653.89173822975 -0.000001047214 -2653.89173825580 -0.000000026053 -2653.89173826711 -0.000000011310 -2653.89173826707 0.000000000043 -2653.89173826729 -0.000000000226 -2653.89173826761 -0.000000000317 -2653.89173827 12 2.645855535713e+03 -1.172172574640e+04 3.691687660066e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT47263.900S Thu Jul 22 23:45:12 2021 GINC-BELVIS4 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF39 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8917383 RMSD=5.142e-09 Dipole=1.8268135,-0.8461069,1.0949516 Quadrupole=-11.571133,-0.7918838,12.3630168,-9.8105173,1.0264561,-2.3480634 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1773454784 -0.7680303365 -2.5875959598 0 5.194888494 2.9176576379 0.9081939907 0 -3.7318547822 3.7117200918 0.0501413545 0 1.5031327466 -2.9684277629 0.1457491832 0 -2.0912916213 -1.93278659 1.3285808166 0 0.0149903799 -0.8798936008 -0.5267917241 0 -2.7341233754 -2.7253658936 0.4310053765 0 -4.1749709818 -1.2702565001 1.3829422114 0 -0.6670198914 -2.0824068205 1.5688350023 0 2.5530201925 -2.1387756334 -1.1306580642 0 0.1726538508 -1.8118351199 0.3192437743 0 3.2173514972 -0.8824422463 -0.6349190928 0 2.8195520658 0.3702510435 -1.1106270981 0 4.2427983823 -0.9466956076 0.3155936764 0 -0.8937553312 0.169530967 -0.3597088192 0 3.4223831782 1.5387800413 -0.6474504431 0 4.855863471 0.2087272072 0.7909216883 0 -2.9667586704 -1.0733290414 1.8852797903 0 -1.9435251122 0.36925375 -1.2685594416 0 -0.7132125348 1.1246089782 0.6511337169 0 4.4309060208 1.4416135279 0.3037224426 0 -2.8193948983 1.4420220279 -1.1481367902 0 -1.568319129 2.2113637301 0.7822617698 0 -2.6216757959 2.3506205969 -0.1151702712 0 -3.9784675239 -2.2891865331 0.498763836 0 -0.4795163402 -3.0903717408 1.9431565042 0 -0.3802302727 -1.376120224 2.350227026 0 1.9287443572 -1.9528949405 -2.003371982 0 3.2872838254 -2.9059900922 -1.385324585 0 2.0270462942 0.4384748105 -1.8450595872 0 4.5676820646 -1.909831122 0.6950384252 0 3.1062773211 2.5053916665 -1.0194021262 0 5.6493337429 0.1505659617 1.5255582479 0 -2.6780855078 -0.3369768932 2.6182743186 0 0.1151816703 1.0014274167 1.3387739392 0 -3.6367503682 1.5603951552 -1.8466910971 0 -1.4174073041 2.9346590008 1.5734546353 0 -4.7653021713 -2.7131018601 -0.1061988763