Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization difenoconazole_RR CONF47 octanol EM64L-G16RevC.01 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508671/Gau-13695.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508671/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF47 #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 difenoconazole_RR CONF47 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 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 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 -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 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7345 1.7322 1.3936 1.4235 1.4007 1.4178 1.3597 1.3672 1.3351 1.4383 1.3357 1.3082 1.3108 1.3483 1.5355 1.5265 1.5214 1.5155 1.0914 1.0894 1.0892 1.0942 1.0913 1.393 1.3931 1.0912 1.0904 1.0909 1.3876 1.3821 1.0805 1.3868 1.082 1.3864 1.082 1.0786 1.0792 1.3864 1.3889 1.3859 1.0821 1.3858 1.0824 1.3855 1.0814 1.3862 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.9177 109.6143 121.2977 121.8267 109.8237 128.1923 102.6222 102.5117 106.8603 108.8743 112.8488 109.4513 109.5064 109.2365 101.4739 112.3798 107.0062 114.1643 111.5359 109.841 111.4516 108.6116 108.5152 110.6766 109.8818 107.5954 103.3972 110.5771 109.1922 112.1018 113.1608 108.3276 123.4376 119.7925 116.7342 112.4878 110.8726 109.6953 108.2356 107.6962 107.6854 121.7556 115.9986 122.2451 122.2932 119.4825 118.223 119.1885 119.616 121.1934 119.4124 120.3783 120.2085 122.8916 116.9378 120.1172 110.1169 123.068 126.8086 114.9189 121.7759 123.3024 117.1146 122.2485 120.5345 119.8968 120.1182 119.9831 119.5878 121.1999 119.2093 119.4481 119.7806 120.7699 119.6874 119.603 120.7057 119.6025 119.5567 120.8402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -19.6742 -137.7959 100.7448 30.1663 -92.1983 147.1526 -0.6455 117.0981 -123.18 18.8216 -101.3476 139.5532 32.4622 -150.1956 -138.2182 45.4464 -176.3886 -0.5969 88.3904 -149.4261 -32.736 -86.5704 35.6131 152.3032 0.8764 -179.9915 176.3262 -4.5416 0.1421 -179.2685 -0.7247 -179.8163 0.3619 179.7624 56.7814 -64.2031 177.1072 -59.6939 179.3216 60.6319 -179.5815 59.4339 -59.2557 46.4076 -135.8376 165.3 -16.9452 -74.8463 102.9085 -29.1123 90.0101 -147.111 92.0116 -148.8659 -25.987 -142.7493 -23.6269 99.252 67.4213 -53.932 -172.7367 -47.4467 -168.8 72.3953 -173.577 65.0697 -53.7349 -0.9305 178.746 -178.749 0.9276 -178.0037 1.5665 -0.1015 179.4687 178.5871 -1.9336 -1.1069 178.3724 -0.5266 179.79 179.898 0.2146 177.6984 0.4377 -1.7724 -179.0331 -177.0668 0.3532 2.6171 -179.9629 -176.1455 3.3515 0.2564 179.7533 176.6093 -2.7569 0.3964 -178.9698 -0.7287 179.6939 179.7737 0.1962 -0.5685 -179.8573 178.8104 -0.4784 -179.7284 0.5579 -0.1552 -179.8689 -179.6206 0.0933 -0.3397 179.3741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2715.3597786320 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 712 RedAO= T EigKep= 1.56D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.88D-07 NBFU= 709 Berny optimization. local minimum Step number 56 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00433 0.00455 0.00536 0.00635 0.00760 0.00795 0.01340 0.01545 0.01652 0.02042 0.02052 0.02162 0.02222 0.02235 0.02253 0.02268 0.02270 0.02287 0.02296 0.02321 0.02353 0.02391 0.02439 0.02501 0.02662 0.02749 0.03033 0.03082 0.03816 0.04689 0.05066 0.05345 0.05423 0.05549 0.05621 0.05814 0.06072 0.06878 0.07292 0.07813 0.09361 0.09625 0.10165 0.10923 0.11513 0.12793 0.14439 0.14939 0.15060 0.15278 0.15831 0.15857 0.15929 0.15982 0.16007 0.16031 0.16039 0.16057 0.16121 0.17172 0.19412 0.20009 0.20838 0.21961 0.22192 0.22784 0.22960 0.23321 0.23468 0.23979 0.24623 0.25016 0.25164 0.25529 0.26362 0.27697 0.28000 0.29308 0.29692 0.31351 0.32245 0.32758 0.34281 0.34609 0.34672 0.34685 0.34749 0.34793 0.34915 0.34949 0.35102 0.35516 0.35721 0.35741 0.35778 0.35841 0.35898 0.35970 0.36156 0.36246 0.36544 0.38769 0.39066 0.40598 0.41013 0.42729 0.43484 0.43595 0.43946 0.45393 0.46419 0.47585 0.47740 0.48200 0.48304 0.48896 0.49192 0.49731 0.51079 0.53048 0.54831 0.57002 0.61001 0.63849 0.69582 -1.69642337e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34672 3.33798 2.68353 2.73656 2.68855 2.71965 2.60019 2.63283 2.57141 2.74378 2.54342 2.49667 2.50464 2.57471 2.91807 2.89701 2.87948 2.87380 2.06190 2.05645 2.05723 2.06718 2.06032 2.64247 2.64939 2.06542 2.06498 2.06749 2.63411 2.61888 2.04352 2.62977 2.04274 2.63410 2.04703 2.03753 2.03997 2.62644 2.62708 2.63265 2.04720 2.63227 2.04734 2.62984 2.04589 2.63015 2.04576 1.89796 1.89780 2.08114 2.12606 1.91151 2.24210 1.79354 1.79623 1.85908 1.89850 1.96409 1.90899 1.91003 1.92167 1.76491 1.94752 1.85175 1.99870 1.95134 1.93752 1.94966 1.89487 1.88673 1.92240 1.90308 1.90637 1.79780 1.91972 1.88493 1.95300 1.98519 1.91811 2.16374 2.08417 2.03506 1.93983 1.92281 1.91582 1.89634 1.89489 1.89327 2.13260 2.01401 2.13658 2.13545 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0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 3.34673 3.33798 2.68352 2.73656 2.68855 2.71965 2.60019 2.63282 2.57142 2.74378 2.54342 2.49666 2.50464 2.57471 2.91807 2.89700 2.87947 2.87379 2.06190 2.05645 2.05723 2.06717 2.06032 2.64246 2.64940 2.06542 2.06498 2.06749 2.63411 2.61887 2.04352 2.62977 2.04274 2.63410 2.04703 2.03753 2.03997 2.62645 2.62708 2.63266 2.04720 2.63226 2.04734 2.62983 2.04590 2.63015 2.04576 1.89798 1.89780 2.08115 2.12606 1.91150 2.24211 1.79355 1.79623 1.85908 1.89852 1.96409 1.90897 1.91002 1.92167 1.76491 1.94751 1.85176 1.99870 1.95133 1.93753 1.94966 1.89489 1.88673 1.92240 1.90308 1.90636 1.79780 1.91972 1.88493 1.95301 1.98518 1.91811 2.16374 2.08417 2.03506 1.93981 1.92281 1.91584 1.89634 1.89490 1.89327 2.13259 2.01401 2.13658 2.13545 2.06721 2.08049 2.07710 2.09476 2.11133 2.08238 2.11450 2.08631 2.15255 2.03098 2.09965 1.92325 2.14210 2.21784 2.00022 2.12704 2.15591 2.07964 2.08273 2.11975 2.08427 2.09027 2.10865 2.08399 2.09065 2.10855 2.07642 2.10192 2.10485 2.07667 2.10190 2.10461 2.07924 2.07868 2.12526 -0.27073 -2.32666 1.82229 0.53164 -1.60079 2.56999 -0.13127 1.91773 -2.25893 0.45269 -1.63178 2.55813 0.01657 -3.12452 -1.62481 1.56561 -3.06625 -0.00758 1.62665 -2.53328 -0.46719 -1.41508 0.70818 2.77427 0.00820 -3.13325 3.05978 -0.08167 0.00471 -3.12989 -0.00492 3.13652 -0.00002 3.13445 1.01870 -1.08860 3.10290 -1.00534 -3.11264 1.07886 -3.10476 1.07112 -1.02056 0.86112 -2.30350 2.92440 -0.24022 -1.26000 1.85857 -0.58607 1.47519 -2.62145 1.51031 -2.71162 -0.52507 -2.54991 -0.48866 1.69789 1.13414 -0.96877 -3.05254 -0.85739 -2.96030 1.23911 -3.08739 1.09289 -0.99088 -0.00266 3.13857 -3.12183 0.01940 -3.13394 0.01576 -0.01370 3.13600 3.12905 -0.01236 -0.01220 3.12958 0.00094 -3.13778 3.13437 -0.00436 3.14057 -0.00154 -0.00121 3.13987 -3.13509 0.00698 0.00368 -3.13743 -3.09359 0.04855 -0.00189 3.14024 3.09439 -0.04879 0.00278 -3.14040 -0.00159 3.13871 3.13945 -0.00343 -0.00016 -3.14000 -3.14014 0.00320 -3.13949 0.00427 0.00340 -3.13603 3.14037 -0.00338 -0.00298 3.13645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000363 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.410980e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.771 1.7664 1.4201 1.4481 1.4227 1.4392 1.376 1.3932 1.3607 1.4519 1.3459 1.3212 1.3254 1.3625 1.5442 1.533 1.5238 1.5207 1.0911 1.0882 1.0886 1.0939 1.0903 1.3983 1.402 1.093 1.0927 1.0941 1.3939 1.3859 1.0814 1.3916 1.081 1.3939 1.0832 1.0782 1.0795 1.3899 1.3902 1.3931 1.0833 1.3929 1.0834 1.3917 1.0826 1.3918 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.7453 108.736 119.2407 121.8144 109.5213 128.4628 102.7626 102.9165 106.5174 108.7759 112.534 109.3769 109.4364 110.1035 101.1218 111.5845 106.0977 114.5168 111.8034 111.0118 111.7075 108.5683 108.1017 110.1456 109.0387 109.2269 103.0063 109.9917 107.9987 111.8987 113.7431 109.8995 123.9731 119.4141 116.6005 111.144 110.1689 109.7684 108.6521 108.5694 108.4762 122.1889 115.3942 122.4168 122.3523 118.443 119.2031 119.0091 120.0209 120.97 119.3115 121.1515 119.5369 123.3308 116.368 120.3012 110.1934 122.7335 127.073 114.6041 121.8702 123.5244 119.1535 119.3329 121.4526 119.4199 119.7636 120.8165 119.4037 119.7851 120.8111 118.9707 120.4306 120.5987 118.985 120.4295 120.5855 119.132 119.1003 121.7676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -15.5159 -133.312 104.4054 30.4641 -91.715 147.2536 -7.5183 109.88 -129.4242 25.9364 -93.494 146.57 0.9528 -179.0192 -93.0985 89.6998 -175.6863 -0.4355 93.1989 -145.1475 -26.7693 -81.0814 40.5722 158.9504 0.471 -179.5201 175.3158 -4.6753 0.2708 -179.3297 -0.2825 179.7081 -0.0012 179.5918 58.37 -62.3684 177.7861 -57.5987 -178.3371 61.8174 -177.8874 61.3742 -58.4712 49.3374 -131.9815 167.5547 -13.7642 -72.1926 106.4886 -33.581 84.5197 -150.2001 86.5333 -155.366 -30.0858 -146.1005 -27.9998 97.2804 64.9831 -55.5053 -174.8964 -49.1232 -169.6116 70.9973 -176.8928 62.6187 -56.7723 -0.1525 179.8274 -178.8676 1.1122 -179.5626 0.9023 -0.7858 179.6791 179.2825 -0.7061 -0.6986 179.3128 0.0545 -179.7815 179.5862 -0.2497 179.9399 -0.0891 -0.0716 179.8994 -179.6266 0.4005 0.212 -179.7609 -177.2492 2.7806 -0.109 179.9209 177.2949 -2.796 0.1597 -179.9312 -0.091 179.8344 179.8789 -0.1957 -0.009 -179.9081 -179.9171 0.1838 -179.8806 0.2444 0.1941 -179.6809 179.931 -0.194 -0.1701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526527952 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.237892 0.000000 2.947994 10.834058 0.000000 4.510673 11.358626 2.244155 0.000000 5.064350 5.854908 6.399076 6.258235 0.000000 4.476833 11.827026 2.812209 2.853522 7.778676 0.000000 5.724214 12.810066 3.762947 3.063953 8.511747 1.335123 0.000000 5.995715 13.715126 4.109603 4.497713 9.851487 2.169489 2.239530 0.000000 3.153522 10.357623 1.393562 1.400690 5.690082 2.458038 3.248015 4.323534 0.000000 4.152337 11.804331 1.423468 2.307457 6.982684 3.678953 4.275944 4.606055 2.292278 0.000000 3.446748 10.466775 2.384147 2.398348 6.362684 1.438342 2.424210 3.567947 1.535488 3.514784 0.000000 5.081574 12.374477 2.280875 1.417827 7.233094 3.379916 3.513735 4.408146 2.303361 1.521366 3.368082 0.000000 2.737202 8.999198 2.433977 2.391658 4.165085 3.782129 4.576016 5.770408 1.526496 3.238855 2.496479 3.413524 0.000000 4.334683 11.369074 2.442508 3.170228 6.412320 5.047984 5.675359 6.109930 3.139627 1.515526 4.589536 2.549322 3.432410 0.000000 1.734497 7.895372 2.996707 3.700155 3.658698 4.547375 5.562432 6.440751 2.571805 3.984803 3.226754 4.552528 1.393025 3.958786 0.000000 3.999070 8.983514 3.599322 2.714359 3.608699 4.673201 5.172433 6.720003 2.526722 4.053311 3.430746 3.845551 1.393145 4.018109 2.372218 0.000000 2.654050 6.680989 4.336229 4.811997 2.412511 5.851434 6.808552 7.800714 3.851885 5.182395 4.470805 5.710075 2.434877 4.867406 1.387610 2.761055 0.000000 4.491642 7.951603 4.776494 4.088813 2.340731 5.941728 6.479814 8.027782 3.816516 5.237838 4.612183 5.156267 2.430756 4.923324 2.759249 1.382136 2.403117 0.000000 3.955572 6.717615 5.070100 4.960833 1.359723 6.442029 7.197360 8.501995 4.333092 5.711143 5.037100 5.956985 2.807466 5.288706 2.392850 2.390507 1.386828 1.386416 0.000000 4.700331 12.433639 3.095206 3.822593 8.680990 1.335694 2.185445 1.310817 3.309049 3.909053 2.495727 3.951752 4.664894 5.342229 5.205651 5.734932 6.561134 6.985935 7.339348 0.000000 6.453644 13.863833 4.367558 4.047343 9.691303 2.063299 1.308176 1.348285 4.214448 4.740248 3.449498 4.107765 5.650766 6.233924 6.549605 6.359489 7.859833 7.691090 8.356443 2.074095 0.000000 5.350428 4.490350 7.201326 7.307329 1.367223 8.480782 9.313501 10.531134 6.561227 7.938628 7.047295 8.308471 5.056543 7.414289 4.261850 4.730234 2.897419 3.560608 2.376897 9.304044 10.468295 0.000000 6.279712 3.987614 8.218667 8.444706 2.349341 9.721719 10.589094 11.727078 7.710002 8.863765 8.300467 9.339896 6.203193 8.161805 5.336887 5.886093 3.950374 4.679979 3.511520 10.483866 11.718496 1.386438 0.000000 5.245370 3.989402 7.343040 7.504584 2.413447 8.234753 9.094263 10.275823 6.633449 8.279040 6.814526 8.617963 5.225588 7.986155 4.364740 5.064055 3.156326 4.075853 2.955853 9.039899 10.237757 1.388869 2.409933 0.000000 7.016431 2.700194 9.244250 9.608119 3.624117 10.638574 11.562558 12.612418 8.771551 9.990390 9.222859 10.529178 7.296560 9.339045 6.306921 7.091162 4.943424 5.926653 4.705477 11.341160 12.670000 2.399672 1.385907 2.782862 0.000000 6.097148 2.700204 8.467207 8.788490 3.664195 9.292932 10.206143 11.268403 7.835725 9.468071 7.905778 9.888817 6.479883 9.178627 5.500441 6.421876 4.327152 5.460267 4.302656 10.013704 11.308657 2.397936 2.777544 1.385809 2.410453 0.000000 6.924041 1.732199 9.344432 9.750323 4.123061 10.434943 11.379085 12.391348 8.816081 10.252537 9.037395 10.765904 7.404648 9.788298 6.365149 7.309342 5.086699 6.241160 5.011960 11.116322 12.472346 2.758153 2.393380 2.396862 1.385469 1.386225 0.000000 4.679596 12.599318 2.031304 3.197956 7.981112 3.951170 4.526730 4.345424 3.155108 1.091405 4.112631 2.173649 4.227336 2.147276 4.840255 5.127161 6.073859 6.309614 6.713763 3.825532 4.689382 8.880668 9.771458 9.187388 10.855208 10.324486 11.096881 0.000000 2.779418 9.822791 2.688712 3.342278 6.253403 2.062927 3.251127 3.920356 2.173858 4.037164 1.089359 4.225690 2.737379 4.996806 2.970228 3.858188 4.175455 4.845479 4.973274 2.688419 4.095293 6.745622 7.974729 6.378745 8.775982 7.348341 8.487786 4.552643 0.000000 4.120226 10.323388 3.322625 2.663572 6.179977 2.061591 2.564008 4.195027 2.163700 4.319601 1.089193 3.886410 2.723880 5.292392 3.561678 3.263270 4.598923 4.356139 4.922489 3.301707 3.779506 6.877475 8.199178 6.571552 9.120696 7.685973 8.884541 5.018935 1.757953 0.000000 5.705451 13.224030 2.808201 2.073168 8.209500 3.110749 2.976380 3.673167 2.913210 2.182775 3.556822 1.094199 4.247549 3.443776 5.369443 4.743132 6.603598 6.096366 6.907729 3.519447 3.301419 9.248741 10.324459 9.461868 11.482642 10.708041 11.646109 2.370380 4.454224 4.085050 0.000000 5.863706 12.781256 3.208292 2.053894 7.373030 4.405001 4.375909 5.383614 3.149731 2.193516 4.319733 1.091304 3.956080 2.652244 5.135358 4.066297 6.138118 5.266264 6.188632 5.020879 4.967827 8.550033 9.514445 9.000815 10.772446 10.316885 11.124785 2.809479 5.202661 4.695024 1.771775 0.000000 4.324146 10.739820 2.802688 2.975409 5.514660 5.257674 5.836290 6.624429 3.027832 2.180071 4.560141 2.753523 2.911914 1.091231 3.527385 3.191713 4.247034 3.977519 4.439732 5.789122 6.587637 6.607700 7.364239 7.262422 8.603250 8.510033 9.105212 3.071335 5.007177 5.077573 3.807210 2.681890 0.000000 3.907734 10.934552 2.678532 3.978493 6.369798 5.470580 6.284819 6.478680 3.595508 2.159517 4.946125 3.482002 3.709757 1.090449 3.845292 4.479535 4.678299 5.226378 5.307371 5.606579 6.794444 7.228528 7.873832 7.798965 8.969720 8.895508 9.423684 2.526561 5.127346 5.739928 4.298754 3.721783 1.767649 0.000000 5.402662 12.296199 3.369123 3.821874 7.230552 5.798214 6.271043 6.631904 4.069087 2.145065 5.499426 2.898118 4.438739 1.090915 5.026365 4.858667 5.866322 5.729638 6.179803 6.030195 6.716819 8.286679 8.960122 8.946270 10.170104 10.150986 10.703718 2.437258 5.987855 6.178236 3.664250 2.669286 1.761987 1.761234 0.000000 4.875538 9.939091 3.871389 2.334703 4.458046 4.619712 4.841343 6.593500 2.710897 4.083283 3.584774 3.481285 2.142407 4.180294 3.359040 1.080469 3.841329 2.118995 3.360011 5.773228 6.042484 5.645090 6.788485 5.985077 8.023011 7.353573 8.258126 5.149109 4.265352 3.286288 4.310494 3.540934 3.368419 4.862932 4.865121 0.000000 2.753269 5.908226 5.006523 5.778029 2.694494 6.566638 7.620348 8.421723 4.711195 5.905155 5.223177 6.599511 3.404941 5.529644 2.140108 3.842763 1.081984 3.391062 2.155994 7.140538 8.608679 2.685134 3.527676 2.852639 4.317890 3.775661 4.409060 6.701892 4.744386 5.421795 7.471316 7.065993 5.009853 5.148719 6.522035 4.923110 0.000000 5.573465 8.234707 5.689396 4.692326 2.562305 6.717843 7.098809 8.804579 4.669743 6.008027 5.444097 5.744403 3.406602 5.634662 3.841234 2.143264 3.384725 1.082004 2.145329 7.836019 8.342024 3.837202 4.851840 4.454582 6.126215 5.817201 6.523677 7.096591 5.774154 5.054096 6.673198 5.690603 4.615187 6.032495 6.320292 2.440346 4.289125 0.000000 4.123881 11.988657 3.012846 4.319186 8.564649 2.125948 3.211742 2.139123 3.512569 3.984093 2.823793 4.409494 4.703142 5.288234 4.964213 5.932318 6.303006 7.093305 7.249205 1.078608 3.132153 9.080102 10.194545 8.797939 10.980139 9.688342 10.738081 3.820664 2.633566 3.768882 4.144248 5.495558 5.806482 5.339282 6.038382 6.151892 6.741171 8.030101 0.000000 7.518294 14.847524 5.322010 4.762441 10.571453 3.103331 2.088737 2.140168 5.138463 5.521635 4.436719 4.720923 6.566615 6.998720 7.543268 7.153761 8.834458 8.490900 9.249489 3.115973 1.079183 11.393262 12.656277 11.173653 13.633195 12.263976 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8.214577 10.023852 7.211382 8.000617 5.850985 6.816764 5.613399 12.289427 13.650964 3.378628 2.139839 3.864247 1.081394 3.392753 2.149862 11.618347 9.763085 10.143948 12.346907 11.566957 9.296729 9.604405 10.801216 8.922109 5.187200 6.967323 11.896444 14.619746 2.463795 4.946440 0.000000 6.362559 2.851877 8.801930 9.147661 4.545155 9.345039 10.256423 11.270410 8.143089 9.905529 8.009886 10.297559 6.892548 9.761140 5.925577 6.924252 4.909892 6.085469 5.007327 10.033989 11.328953 3.376981 3.858936 2.137876 3.392203 1.081408 2.149884 10.728072 7.376982 7.748232 11.042711 10.805944 9.146680 9.485918 10.773565 7.830159 4.375127 6.478886 9.701462 12.276908 4.941036 2.448239 4.289441 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4152513 0.0656732 0.0624820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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2.415983 0.000000 3.991711 6.722106 5.090934 4.978856 1.375961 6.507278 7.272401 8.577666 4.350865 5.787346 5.096146 6.056318 2.818661 5.368146 2.400201 2.398949 1.391612 1.393907 0.000000 4.791082 12.561182 3.078391 3.772632 8.772150 1.345922 2.210673 1.325398 3.298667 3.790373 2.520060 3.732929 4.689863 5.256430 5.267278 5.760484 6.641357 7.035965 7.411445 0.000000 6.564297 14.133904 4.475466 4.086371 9.779317 2.095566 1.321179 1.362480 4.280666 4.764404 3.492849 4.014576 5.717434 6.248524 6.631303 6.419849 7.947400 7.760125 8.437277 2.102462 0.000000 5.272841 4.516298 7.137888 7.336581 1.393234 8.629206 9.492424 10.674693 6.579500 7.893595 7.191995 8.353394 5.064649 7.310950 4.214139 4.786484 2.821745 3.637668 2.388982 9.435868 10.640701 0.000000 5.664145 4.023776 7.532819 7.969281 2.399880 9.374527 10.313050 11.314909 7.203550 8.169710 7.979984 8.813637 5.734309 7.386527 4.805143 5.555317 3.477874 4.477306 3.254729 10.059326 11.391694 1.389853 0.000000 5.610288 4.023513 7.798622 8.021362 2.402375 8.945947 9.813405 11.016264 7.160976 8.724434 7.501547 9.138995 5.697900 8.322785 4.762509 5.522032 3.442532 4.450643 3.230754 9.765083 10.977635 1.390192 2.425016 0.000000 6.331868 2.729506 8.523237 9.169174 3.671643 10.353943 11.368195 12.243462 8.291951 9.234800 8.970164 9.985520 6.866275 8.470461 5.784822 6.830391 4.493230 5.800561 4.508486 10.953585 12.411906 2.403069 1.393140 2.799702 0.000000 6.282581 2.729206 8.758814 9.213903 3.673035 9.965601 10.914867 11.966319 8.254089 9.729524 8.545278 10.273895 6.835066 9.299688 5.748504 6.802708 4.465063 5.779524 4.490649 10.682304 12.031089 2.402985 2.799423 1.392935 2.431735 0.000000 6.600662 1.766381 9.072206 9.714920 4.142364 10.608149 11.626963 12.532097 8.748537 9.943902 9.208090 10.641349 7.332607 9.347590 6.180555 7.351915 4.889213 6.328503 4.989098 11.227517 12.691777 2.749918 2.399096 2.399239 1.391652 1.391817 0.000000 4.829563 12.099260 2.040543 3.228993 8.067915 3.929531 4.617464 4.243571 3.185843 1.091109 4.109169 2.178849 4.281857 2.166359 4.933186 5.154078 6.164840 6.341037 6.772847 3.678000 4.728888 8.797387 9.004367 9.604864 9.995882 10.540671 10.703411 0.000000 2.750266 10.055663 2.687545 3.362024 6.358551 2.073322 3.269278 3.969494 2.173987 4.038612 1.088228 4.178165 2.772986 5.031132 2.995892 3.937989 4.235148 4.947434 5.064972 2.733105 4.134742 6.924249 7.686930 7.111466 8.548246 8.032313 8.687797 4.520111 0.000000 4.090564 10.730407 3.344296 2.679355 6.235811 2.067728 2.561037 4.228558 2.160176 4.331205 1.088640 3.854831 2.732892 5.302639 3.548381 3.325475 4.612390 4.430815 4.973120 3.334647 3.800323 7.082425 8.019891 7.302085 9.052376 8.420433 9.213136 5.019245 1.774721 0.000000 5.718779 13.032301 2.768143 2.084304 8.273158 2.870900 2.864837 3.327400 2.862597 2.182156 3.400627 1.093904 4.249533 3.473560 5.376769 4.769803 6.630501 6.134693 6.944264 3.152022 3.105365 9.248506 9.760754 9.947029 10.901494 11.068283 11.490174 2.387952 4.274385 3.947493 0.000000 6.056139 12.669465 3.240841 2.056602 7.586087 4.279510 4.306096 5.104409 3.195138 2.201893 4.293198 1.090274 4.090340 2.692309 5.305922 4.193485 6.332618 5.416114 6.370166 4.773108 4.792609 8.668109 9.079708 9.554563 10.311646 10.732625 11.057787 2.808192 5.182216 4.674071 1.788076 0.000000 4.534496 10.275896 2.771788 2.877479 5.619173 5.207051 5.842238 6.517347 2.995163 2.169419 4.536536 2.756834 2.942831 1.092976 3.656239 3.145478 4.383864 3.960957 4.506335 5.674469 6.551899 6.513267 6.656880 7.569599 7.832209 8.622835 8.719884 3.077153 5.006826 5.041617 3.817223 2.752339 0.000000 4.200851 10.237691 2.684585 3.949055 6.478644 5.499685 6.376704 6.456855 3.622324 2.157007 4.990196 3.488776 3.776929 1.092739 4.017044 4.467769 4.840565 5.225282 5.381981 5.568392 6.850836 7.076159 6.999753 8.086237 7.963904 8.935681 8.863053 2.523276 5.187116 5.772236 4.309601 3.757892 1.775562 0.000000 5.670095 11.692068 3.392433 3.767926 7.345801 5.772674 6.311197 6.518982 4.087722 2.152935 5.508928 2.901460 4.505929 1.094071 5.187770 4.842897 6.026923 5.727602 6.259922 5.914628 6.699651 8.171580 8.171422 9.251366 9.267197 10.234018 10.222785 2.481088 6.012361 6.172409 3.722512 2.679665 1.775724 1.774493 0.000000 4.916571 10.085609 3.847808 2.298068 4.485926 4.647555 4.906075 6.580258 2.697556 4.056034 3.634487 3.505220 2.139903 4.088423 3.363461 1.081385 3.855886 2.133629 3.376593 5.758109 6.074204 5.734322 6.504786 6.474000 7.816943 7.790766 8.363255 5.128377 4.333034 3.359453 4.322558 3.604093 3.228557 4.772720 4.754267 0.000000 2.774868 5.551721 5.059627 5.818675 2.713080 6.624061 7.684303 8.528791 4.736930 6.044770 5.250688 6.721741 3.418284 5.730444 2.149236 3.855403 1.080970 3.401027 2.157142 7.236115 8.701223 2.526437 3.004612 2.972856 3.758418 3.732089 4.051165 6.817965 4.790541 5.417682 7.501287 7.277118 5.192797 5.371892 6.738998 4.936783 0.000000 5.622004 8.463072 5.696935 4.698345 2.555591 6.792941 7.189578 8.855893 4.690834 6.034198 5.531219 5.825866 3.424754 5.606415 3.854139 2.155728 3.393194 1.083244 2.145960 7.890211 8.416567 3.946878 4.792515 4.773044 6.148825 6.133379 6.696718 7.118370 5.893788 5.156888 6.731615 5.836410 4.563466 5.991420 6.274066 2.473893 4.292084 0.000000 4.219331 12.031713 2.908042 4.225229 8.662014 2.131543 3.236605 2.154577 3.460188 3.778507 2.842591 4.136581 4.705795 5.136349 5.021974 5.936556 6.387643 7.131388 7.319890 1.078216 3.160166 9.190832 9.714013 9.513867 10.513916 10.327778 10.786294 3.554427 2.695265 3.811660 3.733110 5.207259 5.643280 5.235523 5.857418 6.107861 6.852488 8.069268 0.000000 7.632047 15.152175 5.450143 4.822987 10.652861 3.136657 2.101647 2.155530 5.217733 5.575744 4.481088 4.666907 6.639419 7.033152 7.626452 7.218408 8.919823 8.559297 9.327290 3.144628 1.079505 11.570323 12.348132 11.910556 13.401252 12.997223 13.686319 5.500608 5.169898 4.652607 3.680252 5.282181 7.331711 7.708165 7.372633 6.756031 9.708297 9.134984 4.173999 0.000000 5.772459 4.888173 7.282102 7.692399 2.621480 9.347499 10.260442 11.227095 7.041937 7.742324 8.001134 8.416441 5.616495 6.800879 4.827478 5.375250 3.627644 4.347883 3.311557 10.006152 11.305818 2.144809 1.083333 3.399998 2.158884 3.882607 3.389584 8.571249 7.808503 8.105346 9.415188 8.584847 6.060442 6.414570 7.491261 6.257460 3.356968 4.616222 9.673580 12.243909 0.000000 5.678778 4.887711 7.760628 7.787532 2.625784 8.573692 9.355015 10.689656 6.964893 8.746267 7.136971 9.008599 5.550760 8.498891 4.752330 5.314491 3.567697 4.299474 3.270027 9.477363 10.557608 2.145404 3.400162 1.083407 3.882965 2.158705 3.389744 9.654250 6.777292 6.802361 9.753530 9.451482 7.724305 8.372427 9.452705 6.200989 3.306687 4.580710 9.315617 11.452764 4.283210 0.000000 6.906868 2.868497 9.030651 9.800321 4.550315 11.047561 12.096321 12.857146 8.935220 9.653088 9.702268 10.504093 7.558027 8.778355 6.474217 7.563345 5.260742 6.578655 5.330301 11.569321 13.091805 3.388754 2.154253 3.882315 1.082641 3.410617 2.154681 10.356139 9.277639 9.865258 11.441708 10.794528 8.200498 8.185780 9.505982 8.534716 4.518590 6.920919 11.073653 14.091348 2.496475 4.965598 0.000000 6.826581 2.867664 9.420831 9.874243 4.552416 10.396583 11.333662 12.386891 8.872937 10.477405 8.998264 10.984969 7.507789 10.154955 6.416643 7.519134 5.218074 6.545920 5.303646 11.111445 12.447035 3.388696 3.881967 2.154000 3.410437 1.082572 2.154634 11.271079 8.422645 8.819947 11.721493 11.497501 9.500529 9.800718 11.122626 8.492353 4.479667 6.896796 10.759182 13.405172 4.965173 2.496168 4.301315 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278864 0.0647974 0.0627307 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= 710 710 710 710 710 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.2716488096 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0519704480 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.3094625125 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0525606558 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.4505940542 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0526201339 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.2250712254 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0526982441 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.6121571209 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0526914420 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2695.2580327613 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527815531 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2695.5260984210 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528620091 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2695.0340201347 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528297442 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.4863900695 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527946388 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.5055629853 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528145765 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.4922895825 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528155340 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.5823022245 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528185513 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.7305576854 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528183141 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.9441457696 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528059582 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.6476424477 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528126795 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2695.5699838025 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527687439 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2696.4472003234 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528066644 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2695.5151658075 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527694488 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.2106165607 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528263049 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.0957747091 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527337689 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2701.9894021843 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531226949 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.6862969467 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529343578 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2697.7060860421 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528367994 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2697.4603045022 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528856451 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2697.4069239117 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528803145 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.0553320759 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528435065 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2697.8260916211 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528300774 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2697.5462701821 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528574494 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.7357212101 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529698999 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.2917450261 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528939769 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.6920790415 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528913841 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2701.4644276543 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528826910 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.3855669569 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529699418 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.0061388181 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529250435 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2715.1954668872 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507846186 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2716.4424200302 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537321063 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.3266389080 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529421987 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.0969656216 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0523072799 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2700.1067389543 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527914203 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.3818474854 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529290845 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2697.7881906630 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529284097 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.6768020295 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528958011 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.0085296878 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529071853 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.5270566390 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529029018 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.4473545242 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529167884 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.0634757161 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528563684 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.9107175858 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528810777 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.0285720557 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528820623 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.9700850550 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528806164 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.0611454306 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528844975 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.2027668318 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528888756 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.2092147487 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528873841 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.1071413188 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528810956 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.1671186309 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528836075 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.1675483368 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528827014 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= 712 RedAO= T EigKep= 1.18D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.40D-07 NBFU= 709 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37686904677 -2044.62910118255 -0.252232135783 -2044.93393051179 -0.304829329238 -2044.95576835288 -0.021837841086 -2044.96779789579 -0.012029542911 -2044.96821114690 -0.000413251115 -2044.96827877500 -0.000067628092 -2044.96828151486 -0.000002739859 -2044.96828181187 -0.000000297017 -2044.96828185717 -0.000000045297 -2044.96828185995 -0.000000002782 -2044.96828186037 -0.000000000415 -2044.96828186031 0.000000000056 -2044.96828186025 0.000000000064 -2044.96828186057 -0.000000000320 -2044.96828186 15 2.039016779459e+03 -1.023894506242e+04 3.439657359210e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 7.87428599e-01 1.42401335e+00 1.69130084e-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 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 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 1 1 1 1 -0.000011435 0.000696375 0.016363443 -0.013576559 0.001468243 0.006960053 0.000797567 -0.000625371 0.014859707 0.001125170 0.005154828 -0.014442286 -0.000481666 -0.006388886 -0.010869165 -0.010876110 -0.004795453 0.003735000 0.000678228 0.005714208 -0.017745541 0.012201569 0.001970756 0.009013321 -0.012677581 0.005737727 -0.001351942 0.008988479 -0.008174335 -0.001372510 -0.008278784 0.003569184 0.000682280 0.012407199 -0.004613864 -0.001256585 0.000104050 -0.000086503 -0.001068698 -0.001881112 -0.004835596 -0.001083143 -0.001930112 -0.000269290 -0.006449481 0.002386880 0.001276450 -0.004645928 -0.002907350 -0.002344977 0.003517437 0.000682161 -0.000432538 -0.004495971 0.006454993 0.003641544 0.002051503 -0.008268598 -0.005978296 0.013384072 0.014951619 0.008902848 -0.004996420 -0.006161052 0.000112824 0.004422502 0.000129509 -0.004304244 -0.001883179 0.001649437 0.004879911 -0.000389483 -0.002421334 -0.004612508 0.000082301 -0.000264145 0.004863002 0.001530438 0.006735836 -0.000749763 -0.003546622 -0.000371871 0.001024874 0.000787100 0.000905402 -0.001584461 0.000493409 0.001005690 -0.001305677 -0.001489280 -0.000895249 0.001813108 0.001151972 -0.001292139 -0.000394438 -0.000618009 -0.001173978 0.001987757 -0.000841084 -0.000722837 0.000364760 0.002075181 0.002216321 -0.000870839 -0.000733625 0.001974923 0.000557365 0.000789675 -0.000580263 0.000076477 -0.000988167 -0.001554415 -0.000494342 -0.000519823 -0.000644940 -0.000507759 -0.000562262 0.000347222 0.000221568 -0.000277404 0.001559542 -0.000213089 -0.000746931 0.001614488 -0.000651706 -0.000563175 -0.001061325 -0.000534292 0.000376443 -0.000883428 0.000734418 0.000660875 0.017745541 0.005189933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97401612575 -2044.97401963365 -0.000003507899 -2044.97401965439 -0.000000020746 -2044.97401966652 -0.000000012125 -2044.97401966696 -0.000000000443 -2044.97401966737 -0.000000000414 -2044.97401966742 -0.000000000042 -2044.97401966739 0.000000000023 -2044.97401966752 -0.000000000129 -2044.97401967 9 2.038182752655e+03 -1.020613057669e+04 3.423863046378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT405461.200S Wed Jul 7 07:55:13 2021 1.02337694e+00 1.27389732e+00 3.98868039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9740197 2.944E-9 2.959E-6 -10.4289887,8.7440907,1.6848981,-19.3849714,-4.2647434,-0.5404724 C01 [X(C19H17Cl2N3O3)] -0.6522911 -1.3454565 -0.7703724 0.000000781 0.000002441 0.000002703 -0.000001267 0.000004233 0.000005011 -0.000002341 0.000000572 -0.000009336 -0.000000814 0.000000791 -0.000002235 -0.000005279 0.000003993 0.000001262 -0.000002401 -0.000004875 0.000003455 0.000007690 0.000002761 0.000001363 0.000000304 -0.000003519 -0.000006486 -0.000001107 -0.000004645 0.000008544 -0.000000932 -0.000002322 -0.000002027 0.000003956 -0.000000473 -0.000004483 0.000001193 -0.000000721 0.000002873 0.000000707 0.000000567 0.000006166 0.000000681 -0.000000062 0.000001727 0.000002810 -0.000000555 -0.000005156 -0.000004947 -0.000002566 -0.000002975 0.000000534 0.000002780 0.000005451 0.000000219 0.000000051 -0.000000369 -0.000000676 -0.000001335 0.000000827 0.000004599 0.000003541 -0.000008699 -0.000000583 -0.000004625 -0.000004976 -0.000000243 0.000001186 -0.000001419 -0.000001707 0.000000968 0.000002935 0.000003050 0.000000628 0.000000347 -0.000005292 0.000002154 0.000005715 -0.000000286 0.000003268 0.000002515 0.000005281 0.000002409 -0.000001401 0.000001369 -0.000000428 -0.000000976 -0.000000421 -0.000000324 -0.000003150 0.000001465 -0.000001239 -0.000001767 -0.000000423 -0.000003001 -0.000002950 -0.000001172 -0.000003989 -0.000000959 -0.000001118 -0.000000519 0.000000425 -0.000000410 -0.000000045 0.000000563 -0.000002115 -0.000002621 0.000000082 -0.000000603 -0.000001968 -0.000000280 0.000001255 0.000000628 0.000001252 -0.000001908 -0.000001581 0.000000553 0.000000770 0.000001243 -0.000001750 0.000002064 -0.000001700 -0.000003991 -0.000000926 0.000001619 0.000003654 -0.000000253 0.000001450 0.000001232 -0.000001825 0.000002908 0.000004431 0.000000319 0.000002922 0.000002299 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization difenoconazole_RR CONF47 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF47 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 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 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/difenoconazole_RR/octanol/CONF47/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 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.771 1.7664 1.4201 1.4481 1.4227 1.4392 1.376 1.3932 1.3607 1.4519 1.3459 1.3212 1.3254 1.3625 1.5442 1.533 1.5238 1.5207 1.0911 1.0882 1.0886 1.0939 1.0903 1.3983 1.402 1.093 1.0927 1.0941 1.3939 1.3859 1.0814 1.3916 1.081 1.3939 1.0832 1.0782 1.0795 1.3899 1.3902 1.3931 1.0833 1.3929 1.0834 1.3917 1.0826 1.3918 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -15.5159 -133.312 104.4054 30.4641 -91.715 147.2536 -7.5183 109.88 -129.4242 25.9364 -93.494 146.57 0.9528 -179.0192 -93.0985 89.6998 -175.6863 -0.4355 93.1989 -145.1475 -26.7693 -81.0814 40.5722 158.9504 0.471 -179.5201 175.3158 -4.6753 0.2708 -179.3297 -0.2825 179.7081 -0.0012 179.5918 58.37 -62.3684 177.7861 -57.5987 -178.3371 61.8174 -177.8874 61.3742 -58.4712 49.3374 -131.9815 167.5547 -13.7642 -72.1926 106.4886 -33.581 84.5197 -150.2001 86.5333 -155.366 -30.0858 -146.1005 -27.9998 97.2804 64.9831 -55.5053 -174.8964 -49.1232 -169.6116 70.9973 -176.8928 62.6187 -56.7723 -0.1525 179.8274 -178.8676 1.1122 -179.5626 0.9023 -0.7858 179.6791 179.2825 -0.7061 -0.6986 179.3128 0.0545 -179.7815 179.5862 -0.2497 179.9399 -0.0891 -0.0716 179.8994 -179.6266 0.4005 0.212 -179.7609 -177.2492 2.7806 -0.109 179.9209 177.2949 -2.796 0.1597 -179.9312 -0.091 179.8344 179.8789 -0.1957 -0.009 -179.9081 -179.9171 0.1838 -179.8806 0.2444 0.1941 -179.6809 179.931 -0.194 -0.1701 179.7049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00283 0.00291 0.00375 0.00476 0.00630 0.00656 0.00826 0.00874 0.01432 0.01599 0.01732 0.01748 0.01792 0.01844 0.01959 0.02103 0.02159 0.02345 0.02377 0.02558 0.02643 0.02672 0.02699 0.02885 0.02961 0.03004 0.03321 0.03465 0.03648 0.03835 0.04229 0.04317 0.04428 0.04487 0.05065 0.05121 0.05703 0.05805 0.06057 0.06575 0.07307 0.08314 0.09132 0.09225 0.09606 0.10536 0.10700 0.10838 0.11021 0.11087 0.11603 0.11637 0.11700 0.11728 0.11911 0.12258 0.12317 0.12351 0.14626 0.14831 0.15357 0.15417 0.16054 0.17391 0.17470 0.17557 0.18054 0.19292 0.19716 0.19775 0.20330 0.20650 0.21856 0.21999 0.22269 0.23321 0.23689 0.24260 0.25006 0.25236 0.25300 0.25603 0.27972 0.28802 0.29444 0.29798 0.30218 0.30920 0.31489 0.33112 0.33359 0.33506 0.33570 0.33962 0.34146 0.34284 0.34626 0.34701 0.35119 0.35912 0.35932 0.36041 0.36135 0.36207 0.36248 0.36567 0.36660 0.36879 0.37304 0.37916 0.38577 0.40411 0.41082 0.41459 0.43483 0.44399 0.44905 0.45684 0.46636 0.46724 0.49155 0.49809 0.51079 0.53087 0.54191 0.55696 Angle between quadratic step and forces= 73.06 degrees. 1 2 0.00008922 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 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2.07869 2.12525 -0.27080 -2.32673 1.82222 0.53170 -1.60073 2.57006 -0.13122 1.91777 -2.25888 0.45268 -1.63178 2.55813 0.01663 -3.12447 -1.62488 1.56556 -3.06630 -0.00760 1.62663 -2.53330 -0.46721 -1.41514 0.70812 2.77421 0.00822 -3.13322 3.05984 -0.08160 0.00473 -3.12989 -0.00493 3.13650 -0.00002 3.13447 1.01875 -1.08853 3.10295 -1.00529 -3.11257 1.07892 -3.10472 1.07118 -1.02051 0.86110 -2.30351 2.92438 -0.24023 -1.26000 1.85858 -0.58610 1.47515 -2.62149 1.51029 -2.71165 -0.52510 -2.54993 -0.48869 1.69786 1.13417 -0.96875 -3.05252 -0.85736 -2.96028 1.23914 -3.08736 1.09290 -0.99086 -0.00266 3.13858 -3.12183 0.01941 -3.13396 0.01575 -0.01371 3.13599 3.12907 -0.01232 -0.01219 3.12960 0.00095 -3.13778 3.13437 -0.00436 3.14054 -0.00156 -0.00125 3.13984 -3.13507 0.00699 0.00370 -3.13742 -3.09358 0.04853 -0.00190 3.14021 3.09438 -0.04880 0.00279 -3.14039 -0.00159 3.13870 3.13948 -0.00342 -0.00016 -3.13999 -3.14015 0.00321 -3.13951 0.00427 0.00339 -3.13602 3.14039 -0.00339 -0.00297 3.13644 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-0.00000 0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00008 0.00009 0.00008 -0.00008 -0.00008 -0.00009 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00008 -0.00005 0.00013 0.00011 0.00010 0.00002 0.00006 0.00008 0.00008 0.00016 0.00018 0.00018 -0.00002 -0.00004 -0.00011 -0.00013 -0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00003 -0.00009 -0.00012 -0.00010 -0.00009 -0.00012 -0.00011 -0.00007 -0.00010 -0.00009 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00006 0.00007 0.00006 0.00004 0.00006 0.00005 0.00005 0.00006 0.00006 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00004 0.00001 0.00005 0.00002 -0.00003 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 3.34674 3.33799 2.68350 2.73657 2.68856 2.71965 2.60019 2.63282 2.57143 2.74377 2.54342 2.49665 2.50463 2.57471 2.91808 2.89701 2.87947 2.87379 2.06190 2.05645 2.05723 2.06717 2.06032 2.64246 2.64940 2.06543 2.06498 2.06749 2.63411 2.61887 2.04352 2.62977 2.04274 2.63410 2.04703 2.03753 2.03997 2.62645 2.62708 2.63266 2.04720 2.63226 2.04734 2.62983 2.04589 2.63015 2.04576 1.89799 1.89780 2.08115 2.12606 1.91149 2.24211 1.79355 1.79623 1.85908 1.89853 1.96409 1.90896 1.91003 1.92166 1.76492 1.94750 1.85176 1.99870 1.95132 1.93753 1.94966 1.89490 1.88673 1.92241 1.90307 1.90636 1.79781 1.91972 1.88493 1.95302 1.98517 1.91811 2.16374 2.08417 2.03506 1.93981 1.92281 1.91584 1.89634 1.89489 1.89327 2.13259 2.01401 2.13659 2.13545 2.06721 2.08049 2.07710 2.09476 2.11133 2.08238 2.11450 2.08631 2.15255 2.03099 2.09965 1.92325 2.14210 2.21784 2.00022 2.12704 2.15591 2.07965 2.08272 2.11975 2.08427 2.09027 2.10865 2.08399 2.09065 2.10855 2.07642 2.10192 2.10485 2.07667 2.10190 2.10461 2.07924 2.07868 2.12526 -0.27073 -2.32664 1.82229 0.53162 -1.60081 2.56997 -0.13126 1.91776 -2.25892 0.45266 -1.63181 2.55810 0.01655 -3.12452 -1.62474 1.56567 -3.06620 -0.00758 1.62668 -2.53323 -0.46714 -1.41498 0.70829 2.77439 0.00820 -3.13325 3.05973 -0.08173 0.00472 -3.12988 -0.00492 3.13653 -0.00002 3.13444 1.01866 -1.08865 3.10285 -1.00538 -3.11269 1.07881 -3.10479 1.07108 -1.02060 0.86112 -2.30349 2.92441 -0.24021 -1.26002 1.85856 -0.58604 1.47522 -2.62142 1.51033 -2.71159 -0.52505 -2.54988 -0.48862 1.69792 1.13413 -0.96878 -3.05255 -0.85740 -2.96031 1.23910 -3.08740 1.09288 -0.99090 -0.00265 3.13857 -3.12181 0.01940 -3.13394 0.01576 -0.01370 3.13600 3.12904 -0.01236 -0.01220 3.12958 0.00094 -3.13779 3.13437 -0.00436 3.14058 -0.00155 -0.00120 3.13986 -3.13510 0.00699 0.00367 -3.13742 -3.09359 0.04854 -0.00189 3.14024 3.09440 -0.04879 0.00278 -3.14040 -0.00159 3.13871 3.13945 -0.00343 -0.00016 -3.14000 -3.14015 0.00320 -3.13949 0.00427 0.00340 -3.13603 3.14037 -0.00338 -0.00298 3.13645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000417 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.100021e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.771 1.7664 1.4201 1.4481 1.4227 1.4392 1.376 1.3932 1.3607 1.4519 1.3459 1.3212 1.3254 1.3625 1.5442 1.533 1.5238 1.5207 1.0911 1.0882 1.0886 1.0939 1.0903 1.3983 1.402 1.093 1.0927 1.0941 1.3939 1.3859 1.0814 1.3916 1.081 1.3939 1.0832 1.0782 1.0795 1.3899 1.3902 1.3931 1.0833 1.3929 1.0834 1.3917 1.0826 1.3918 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.7453 108.736 119.2407 121.8144 109.5213 128.4628 102.7626 102.9165 106.5174 108.7759 112.534 109.3769 109.4364 110.1035 101.1218 111.5845 106.0977 114.5168 111.8034 111.0118 111.7075 108.5683 108.1017 110.1456 109.0387 109.2269 103.0063 109.9917 107.9987 111.8987 113.7431 109.8995 123.9731 119.4141 116.6005 111.144 110.1689 109.7684 108.6521 108.5694 108.4762 122.1889 115.3942 122.4168 122.3523 118.443 119.2031 119.0091 120.0209 120.97 119.3115 121.1515 119.5369 123.3308 116.368 120.3012 110.1934 122.7335 127.073 114.6041 121.8702 123.5244 119.1535 119.3329 121.4526 119.4199 119.7636 120.8165 119.4037 119.7851 120.8111 118.9707 120.4306 120.5987 118.985 120.4295 120.5855 119.132 119.1003 121.7676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -15.5159 -133.312 104.4054 30.4641 -91.715 147.2536 -7.5183 109.88 -129.4242 25.9364 -93.494 146.57 0.9528 -179.0192 -93.0985 89.6998 -175.6863 -0.4355 93.1989 -145.1475 -26.7693 -81.0814 40.5722 158.9504 0.471 -179.5201 175.3158 -4.6753 0.2708 -179.3297 -0.2825 179.7081 -0.0012 179.5918 58.37 -62.3684 177.7861 -57.5987 -178.3371 61.8174 -177.8874 61.3742 -58.4712 49.3374 -131.9815 167.5547 -13.7642 -72.1926 106.4886 -33.581 84.5197 -150.2001 86.5333 -155.366 -30.0858 -146.1005 -27.9998 97.2804 64.9831 -55.5053 -174.8964 -49.1232 -169.6116 70.9973 -176.8928 62.6187 -56.7723 -0.1525 179.8274 -178.8676 1.1122 -179.5626 0.9023 -0.7858 179.6791 179.2825 -0.7061 -0.6986 179.3128 0.0545 -179.7815 179.5862 -0.2497 179.9399 -0.0891 -0.0716 179.8994 -179.6266 0.4005 0.212 -179.7609 -177.2492 2.7806 -0.109 179.9209 177.2949 -2.796 0.1597 -179.9312 -0.091 179.8344 179.8789 -0.1957 -0.009 -179.9081 -179.9171 0.1838 -179.8806 0.2444 0.1941 -179.6809 179.931 -0.194 -0.1701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 739 A 712 A 712 1142 739 105 105 2699.1675483368 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528827014 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.851950 0.000000 3.046181 10.507234 0.000000 4.593516 11.330941 2.278048 0.000000 5.115879 5.908645 6.441039 6.288820 0.000000 4.528519 12.038969 2.857960 2.863526 7.855199 0.000000 5.802664 13.118438 3.891215 3.147262 8.589760 1.360732 0.000000 6.111342 13.881062 4.140007 4.466028 9.943194 2.190833 2.258490 0.000000 3.206519 10.288431 1.420063 1.422720 5.723755 2.480153 3.330218 4.341022 0.000000 4.334111 11.416245 1.448126 2.319511 7.084677 3.664720 4.354142 4.517397 2.331386 0.000000 3.450942 10.676246 2.410946 2.422069 6.431928 1.451944 2.458209 3.603373 1.544177 3.527690 0.000000 5.207854 12.211164 2.295686 1.439176 7.357020 3.273665 3.500964 4.198287 2.326098 1.523754 3.328205 0.000000 2.780343 8.932598 2.456697 2.413684 4.192805 3.817860 4.645907 5.810453 1.533032 3.311663 2.522303 3.490937 0.000000 4.590443 10.822795 2.455612 3.128911 6.523847 5.042850 5.737564 6.036361 3.161131 1.520748 4.611198 2.560787 3.502775 0.000000 1.771009 7.700156 3.042168 3.735694 3.685583 4.590835 5.627456 6.517444 2.588695 4.103950 3.242547 4.651980 1.398336 4.118057 0.000000 4.048844 9.056613 3.606172 2.715077 3.627748 4.722117 5.248566 6.750375 2.535137 4.085687 3.489259 3.915245 1.401999 4.011921 2.382563 0.000000 2.682681 6.489431 4.375861 4.845887 2.436004 5.909562 6.878252 7.890674 3.873804 5.296902 4.507995 5.821095 2.447064 5.020630 1.393912 2.774512 0.000000 4.539305 8.077704 4.785021 4.092196 2.353702 6.004462 6.557939 8.078172 3.830193 5.278130 4.682004 5.236668 2.442464 4.931170 2.770922 1.385851 2.415983 0.000000 3.991711 6.722106 5.090934 4.978856 1.375961 6.507278 7.272401 8.577666 4.350865 5.787346 5.096146 6.056318 2.818661 5.368146 2.400201 2.398949 1.391612 1.393907 0.000000 4.791082 12.561182 3.078391 3.772632 8.772150 1.345922 2.210673 1.325398 3.298667 3.790373 2.520060 3.732929 4.689863 5.256430 5.267278 5.760484 6.641357 7.035965 7.411445 0.000000 6.564297 14.133904 4.475466 4.086371 9.779317 2.095566 1.321179 1.362480 4.280666 4.764404 3.492849 4.014576 5.717434 6.248524 6.631303 6.419849 7.947400 7.760125 8.437277 2.102462 0.000000 5.272841 4.516298 7.137888 7.336581 1.393234 8.629206 9.492424 10.674693 6.579500 7.893595 7.191995 8.353394 5.064649 7.310950 4.214139 4.786484 2.821745 3.637668 2.388982 9.435868 10.640701 0.000000 5.664145 4.023776 7.532819 7.969281 2.399880 9.374527 10.313050 11.314909 7.203550 8.169710 7.979984 8.813637 5.734309 7.386527 4.805143 5.555317 3.477874 4.477306 3.254729 10.059326 11.391694 1.389853 0.000000 5.610288 4.023513 7.798622 8.021362 2.402375 8.945947 9.813405 11.016264 7.160976 8.724434 7.501547 9.138995 5.697900 8.322785 4.762509 5.522032 3.442532 4.450643 3.230754 9.765083 10.977635 1.390192 2.425016 0.000000 6.331868 2.729506 8.523237 9.169174 3.671643 10.353943 11.368195 12.243462 8.291951 9.234800 8.970164 9.985520 6.866275 8.470461 5.784822 6.830391 4.493230 5.800561 4.508486 10.953585 12.411906 2.403069 1.393140 2.799702 0.000000 6.282581 2.729206 8.758814 9.213903 3.673035 9.965601 10.914867 11.966319 8.254089 9.729524 8.545278 10.273895 6.835066 9.299688 5.748504 6.802708 4.465063 5.779524 4.490649 10.682304 12.031089 2.402985 2.799423 1.392935 2.431735 0.000000 6.600662 1.766381 9.072206 9.714920 4.142364 10.608149 11.626963 12.532097 8.748537 9.943902 9.208090 10.641349 7.332607 9.347590 6.180555 7.351915 4.889213 6.328503 4.989098 11.227517 12.691777 2.749918 2.399096 2.399239 1.391652 1.391817 0.000000 4.829563 12.099260 2.040543 3.228993 8.067915 3.929531 4.617464 4.243571 3.185843 1.091109 4.109169 2.178849 4.281857 2.166359 4.933186 5.154078 6.164840 6.341037 6.772847 3.678000 4.728888 8.797387 9.004367 9.604864 9.995882 10.540671 10.703411 0.000000 2.750266 10.055663 2.687545 3.362024 6.358551 2.073322 3.269278 3.969494 2.173987 4.038612 1.088228 4.178165 2.772986 5.031132 2.995892 3.937989 4.235148 4.947434 5.064972 2.733105 4.134742 6.924249 7.686930 7.111466 8.548246 8.032313 8.687797 4.520111 0.000000 4.090564 10.730407 3.344296 2.679355 6.235811 2.067728 2.561037 4.228558 2.160176 4.331205 1.088640 3.854831 2.732892 5.302639 3.548381 3.325475 4.612390 4.430815 4.973120 3.334647 3.800323 7.082425 8.019891 7.302085 9.052376 8.420433 9.213136 5.019245 1.774721 0.000000 5.718779 13.032301 2.768143 2.084304 8.273158 2.870900 2.864837 3.327400 2.862597 2.182156 3.400627 1.093904 4.249533 3.473560 5.376769 4.769803 6.630501 6.134693 6.944264 3.152022 3.105365 9.248506 9.760754 9.947029 10.901494 11.068283 11.490174 2.387952 4.274385 3.947493 0.000000 6.056139 12.669465 3.240841 2.056602 7.586087 4.279510 4.306096 5.104409 3.195138 2.201893 4.293198 1.090274 4.090340 2.692309 5.305922 4.193485 6.332618 5.416114 6.370166 4.773108 4.792609 8.668109 9.079708 9.554563 10.311646 10.732625 11.057787 2.808192 5.182216 4.674071 1.788076 0.000000 4.534496 10.275896 2.771788 2.877479 5.619173 5.207051 5.842238 6.517347 2.995163 2.169419 4.536536 2.756834 2.942831 1.092976 3.656239 3.145478 4.383864 3.960957 4.506335 5.674469 6.551899 6.513267 6.656880 7.569599 7.832209 8.622835 8.719884 3.077153 5.006826 5.041617 3.817223 2.752339 0.000000 4.200851 10.237691 2.684585 3.949055 6.478644 5.499685 6.376704 6.456855 3.622324 2.157007 4.990196 3.488776 3.776929 1.092739 4.017044 4.467769 4.840565 5.225282 5.381981 5.568392 6.850836 7.076159 6.999753 8.086237 7.963904 8.935681 8.863053 2.523276 5.187116 5.772236 4.309601 3.757892 1.775562 0.000000 5.670095 11.692068 3.392433 3.767926 7.345801 5.772674 6.311197 6.518982 4.087722 2.152935 5.508928 2.901460 4.505929 1.094071 5.187770 4.842897 6.026923 5.727602 6.259922 5.914628 6.699651 8.171580 8.171422 9.251366 9.267197 10.234018 10.222785 2.481088 6.012361 6.172409 3.722512 2.679665 1.775724 1.774493 0.000000 4.916571 10.085609 3.847808 2.298068 4.485926 4.647555 4.906075 6.580258 2.697556 4.056034 3.634487 3.505220 2.139903 4.088423 3.363461 1.081385 3.855886 2.133629 3.376593 5.758109 6.074204 5.734322 6.504786 6.474000 7.816943 7.790766 8.363255 5.128377 4.333034 3.359453 4.322558 3.604093 3.228557 4.772720 4.754267 0.000000 2.774868 5.551721 5.059627 5.818675 2.713080 6.624061 7.684303 8.528791 4.736930 6.044770 5.250688 6.721741 3.418284 5.730444 2.149236 3.855403 1.080970 3.401027 2.157142 7.236115 8.701223 2.526437 3.004612 2.972856 3.758418 3.732089 4.051165 6.817965 4.790541 5.417682 7.501287 7.277118 5.192797 5.371892 6.738998 4.936783 0.000000 5.622004 8.463072 5.696935 4.698345 2.555591 6.792941 7.189578 8.855893 4.690834 6.034198 5.531219 5.825866 3.424754 5.606415 3.854139 2.155728 3.393194 1.083244 2.145960 7.890211 8.416567 3.946878 4.792515 4.773044 6.148825 6.133379 6.696718 7.118370 5.893788 5.156888 6.731615 5.836410 4.563466 5.991420 6.274066 2.473893 4.292084 0.000000 4.219331 12.031713 2.908042 4.225229 8.662014 2.131543 3.236605 2.154577 3.460188 3.778507 2.842591 4.136581 4.705795 5.136349 5.021974 5.936556 6.387643 7.131388 7.319890 1.078216 3.160166 9.190832 9.714013 9.513867 10.513916 10.327778 10.786294 3.554427 2.695265 3.811660 3.733110 5.207259 5.643280 5.235523 5.857418 6.107861 6.852488 8.069268 0.000000 7.632047 15.152175 5.450143 4.822987 10.652861 3.136657 2.101647 2.155530 5.217733 5.575744 4.481088 4.666907 6.639419 7.033152 7.626452 7.218408 8.919823 8.559297 9.327290 3.144628 1.079505 11.570323 12.348132 11.910556 13.401252 12.997223 13.686319 5.500608 5.169898 4.652607 3.680252 5.282181 7.331711 7.708165 7.372633 6.756031 9.708297 9.134984 4.173999 0.000000 5.772459 4.888173 7.282102 7.692399 2.621480 9.347499 10.260442 11.227095 7.041937 7.742324 8.001134 8.416441 5.616495 6.800879 4.827478 5.375250 3.627644 4.347883 3.311557 10.006152 11.305818 2.144809 1.083333 3.399998 2.158884 3.882607 3.389584 8.571249 7.808503 8.105346 9.415188 8.584847 6.060442 6.414570 7.491261 6.257460 3.356968 4.616222 9.673580 12.243909 0.000000 5.678778 4.887711 7.760628 7.787532 2.625784 8.573692 9.355015 10.689656 6.964893 8.746267 7.136971 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11.122626 8.492353 4.479667 6.896796 10.759182 13.405172 4.965173 2.496168 4.301315 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278864 0.0647974 0.0627307 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= 712 RedAO= T EigKep= 1.18D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.40D-07 NBFU= 709 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97401966725 -2044.97401967 1 2.038182753184e+03 -1.020613057691e+04 3.423863046063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13687 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= 730000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.21D+02 6.24D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.11D+01 1.01D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.05D-01 5.86D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.00D-03 3.45D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.19D-06 2.13D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.33D-08 1.00D-05. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 1.89D-11 2.78D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.33D-14 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 849 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.905 -26.105 330.899 15.203 -27.185 316.536 466.774 -31.996 388.810 17.210 -43.156 375.529 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88990.800S Wed Jul 7 09:28:03 2021 1.02337693e+00 1.27389684e+00 3.98868093e-01 4.51905399e+02 -2.61052547e+01 3.30899498e+02 1.52032771e+01 -2.71853727e+01 3.16536071e+02 0.0012 0.0018 0.0020 4.7117 8.0308 10.7477 18.9016 27.9164 33.0988 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF47 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 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 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 739 A 712 A 712 1142 739 105 105 2699.1675483368 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528827014 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.851950 0.000000 3.046181 10.507234 0.000000 4.593516 11.330941 2.278048 0.000000 5.115879 5.908645 6.441039 6.288820 0.000000 4.528519 12.038969 2.857960 2.863526 7.855199 0.000000 5.802664 13.118438 3.891215 3.147262 8.589760 1.360732 0.000000 6.111342 13.881062 4.140007 4.466028 9.943194 2.190833 2.258490 0.000000 3.206519 10.288431 1.420063 1.422720 5.723755 2.480153 3.330218 4.341022 0.000000 4.334111 11.416245 1.448126 2.319511 7.084677 3.664720 4.354142 4.517397 2.331386 0.000000 3.450942 10.676246 2.410946 2.422069 6.431928 1.451944 2.458209 3.603373 1.544177 3.527690 0.000000 5.207854 12.211164 2.295686 1.439176 7.357020 3.273665 3.500964 4.198287 2.326098 1.523754 3.328205 0.000000 2.780343 8.932598 2.456697 2.413684 4.192805 3.817860 4.645907 5.810453 1.533032 3.311663 2.522303 3.490937 0.000000 4.590443 10.822795 2.455612 3.128911 6.523847 5.042850 5.737564 6.036361 3.161131 1.520748 4.611198 2.560787 3.502775 0.000000 1.771009 7.700156 3.042168 3.735694 3.685583 4.590835 5.627456 6.517444 2.588695 4.103950 3.242547 4.651980 1.398336 4.118057 0.000000 4.048844 9.056613 3.606172 2.715077 3.627748 4.722117 5.248566 6.750375 2.535137 4.085687 3.489259 3.915245 1.401999 4.011921 2.382563 0.000000 2.682681 6.489431 4.375861 4.845887 2.436004 5.909562 6.878252 7.890674 3.873804 5.296902 4.507995 5.821095 2.447064 5.020630 1.393912 2.774512 0.000000 4.539305 8.077704 4.785021 4.092196 2.353702 6.004462 6.557939 8.078172 3.830193 5.278130 4.682004 5.236668 2.442464 4.931170 2.770922 1.385851 2.415983 0.000000 3.991711 6.722106 5.090934 4.978856 1.375961 6.507278 7.272401 8.577666 4.350865 5.787346 5.096146 6.056318 2.818661 5.368146 2.400201 2.398949 1.391612 1.393907 0.000000 4.791082 12.561182 3.078391 3.772632 8.772150 1.345922 2.210673 1.325398 3.298667 3.790373 2.520060 3.732929 4.689863 5.256430 5.267278 5.760484 6.641357 7.035965 7.411445 0.000000 6.564297 14.133904 4.475466 4.086371 9.779317 2.095566 1.321179 1.362480 4.280666 4.764404 3.492849 4.014576 5.717434 6.248524 6.631303 6.419849 7.947400 7.760125 8.437277 2.102462 0.000000 5.272841 4.516298 7.137888 7.336581 1.393234 8.629206 9.492424 10.674693 6.579500 7.893595 7.191995 8.353394 5.064649 7.310950 4.214139 4.786484 2.821745 3.637668 2.388982 9.435868 10.640701 0.000000 5.664145 4.023776 7.532819 7.969281 2.399880 9.374527 10.313050 11.314909 7.203550 8.169710 7.979984 8.813637 5.734309 7.386527 4.805143 5.555317 3.477874 4.477306 3.254729 10.059326 11.391694 1.389853 0.000000 5.610288 4.023513 7.798622 8.021362 2.402375 8.945947 9.813405 11.016264 7.160976 8.724434 7.501547 9.138995 5.697900 8.322785 4.762509 5.522032 3.442532 4.450643 3.230754 9.765083 10.977635 1.390192 2.425016 0.000000 6.331868 2.729506 8.523237 9.169174 3.671643 10.353943 11.368195 12.243462 8.291951 9.234800 8.970164 9.985520 6.866275 8.470461 5.784822 6.830391 4.493230 5.800561 4.508486 10.953585 12.411906 2.403069 1.393140 2.799702 0.000000 6.282581 2.729206 8.758814 9.213903 3.673035 9.965601 10.914867 11.966319 8.254089 9.729524 8.545278 10.273895 6.835066 9.299688 5.748504 6.802708 4.465063 5.779524 4.490649 10.682304 12.031089 2.402985 2.799423 1.392935 2.431735 0.000000 6.600662 1.766381 9.072206 9.714920 4.142364 10.608149 11.626963 12.532097 8.748537 9.943902 9.208090 10.641349 7.332607 9.347590 6.180555 7.351915 4.889213 6.328503 4.989098 11.227517 12.691777 2.749918 2.399096 2.399239 1.391652 1.391817 0.000000 4.829563 12.099260 2.040543 3.228993 8.067915 3.929531 4.617464 4.243571 3.185843 1.091109 4.109169 2.178849 4.281857 2.166359 4.933186 5.154078 6.164840 6.341037 6.772847 3.678000 4.728888 8.797387 9.004367 9.604864 9.995882 10.540671 10.703411 0.000000 2.750266 10.055663 2.687545 3.362024 6.358551 2.073322 3.269278 3.969494 2.173987 4.038612 1.088228 4.178165 2.772986 5.031132 2.995892 3.937989 4.235148 4.947434 5.064972 2.733105 4.134742 6.924249 7.686930 7.111466 8.548246 8.032313 8.687797 4.520111 0.000000 4.090564 10.730407 3.344296 2.679355 6.235811 2.067728 2.561037 4.228558 2.160176 4.331205 1.088640 3.854831 2.732892 5.302639 3.548381 3.325475 4.612390 4.430815 4.973120 3.334647 3.800323 7.082425 8.019891 7.302085 9.052376 8.420433 9.213136 5.019245 1.774721 0.000000 5.718779 13.032301 2.768143 2.084304 8.273158 2.870900 2.864837 3.327400 2.862597 2.182156 3.400627 1.093904 4.249533 3.473560 5.376769 4.769803 6.630501 6.134693 6.944264 3.152022 3.105365 9.248506 9.760754 9.947029 10.901494 11.068283 11.490174 2.387952 4.274385 3.947493 0.000000 6.056139 12.669465 3.240841 2.056602 7.586087 4.279510 4.306096 5.104409 3.195138 2.201893 4.293198 1.090274 4.090340 2.692309 5.305922 4.193485 6.332618 5.416114 6.370166 4.773108 4.792609 8.668109 9.079708 9.554563 10.311646 10.732625 11.057787 2.808192 5.182216 4.674071 1.788076 0.000000 4.534496 10.275896 2.771788 2.877479 5.619173 5.207051 5.842238 6.517347 2.995163 2.169419 4.536536 2.756834 2.942831 1.092976 3.656239 3.145478 4.383864 3.960957 4.506335 5.674469 6.551899 6.513267 6.656880 7.569599 7.832209 8.622835 8.719884 3.077153 5.006826 5.041617 3.817223 2.752339 0.000000 4.200851 10.237691 2.684585 3.949055 6.478644 5.499685 6.376704 6.456855 3.622324 2.157007 4.990196 3.488776 3.776929 1.092739 4.017044 4.467769 4.840565 5.225282 5.381981 5.568392 6.850836 7.076159 6.999753 8.086237 7.963904 8.935681 8.863053 2.523276 5.187116 5.772236 4.309601 3.757892 1.775562 0.000000 5.670095 11.692068 3.392433 3.767926 7.345801 5.772674 6.311197 6.518982 4.087722 2.152935 5.508928 2.901460 4.505929 1.094071 5.187770 4.842897 6.026923 5.727602 6.259922 5.914628 6.699651 8.171580 8.171422 9.251366 9.267197 10.234018 10.222785 2.481088 6.012361 6.172409 3.722512 2.679665 1.775724 1.774493 0.000000 4.916571 10.085609 3.847808 2.298068 4.485926 4.647555 4.906075 6.580258 2.697556 4.056034 3.634487 3.505220 2.139903 4.088423 3.363461 1.081385 3.855886 2.133629 3.376593 5.758109 6.074204 5.734322 6.504786 6.474000 7.816943 7.790766 8.363255 5.128377 4.333034 3.359453 4.322558 3.604093 3.228557 4.772720 4.754267 0.000000 2.774868 5.551721 5.059627 5.818675 2.713080 6.624061 7.684303 8.528791 4.736930 6.044770 5.250688 6.721741 3.418284 5.730444 2.149236 3.855403 1.080970 3.401027 2.157142 7.236115 8.701223 2.526437 3.004612 2.972856 3.758418 3.732089 4.051165 6.817965 4.790541 5.417682 7.501287 7.277118 5.192797 5.371892 6.738998 4.936783 0.000000 5.622004 8.463072 5.696935 4.698345 2.555591 6.792941 7.189578 8.855893 4.690834 6.034198 5.531219 5.825866 3.424754 5.606415 3.854139 2.155728 3.393194 1.083244 2.145960 7.890211 8.416567 3.946878 4.792515 4.773044 6.148825 6.133379 6.696718 7.118370 5.893788 5.156888 6.731615 5.836410 4.563466 5.991420 6.274066 2.473893 4.292084 0.000000 4.219331 12.031713 2.908042 4.225229 8.662014 2.131543 3.236605 2.154577 3.460188 3.778507 2.842591 4.136581 4.705795 5.136349 5.021974 5.936556 6.387643 7.131388 7.319890 1.078216 3.160166 9.190832 9.714013 9.513867 10.513916 10.327778 10.786294 3.554427 2.695265 3.811660 3.733110 5.207259 5.643280 5.235523 5.857418 6.107861 6.852488 8.069268 0.000000 7.632047 15.152175 5.450143 4.822987 10.652861 3.136657 2.101647 2.155530 5.217733 5.575744 4.481088 4.666907 6.639419 7.033152 7.626452 7.218408 8.919823 8.559297 9.327290 3.144628 1.079505 11.570323 12.348132 11.910556 13.401252 12.997223 13.686319 5.500608 5.169898 4.652607 3.680252 5.282181 7.331711 7.708165 7.372633 6.756031 9.708297 9.134984 4.173999 0.000000 5.772459 4.888173 7.282102 7.692399 2.621480 9.347499 10.260442 11.227095 7.041937 7.742324 8.001134 8.416441 5.616495 6.800879 4.827478 5.375250 3.627644 4.347883 3.311557 10.006152 11.305818 2.144809 1.083333 3.399998 2.158884 3.882607 3.389584 8.571249 7.808503 8.105346 9.415188 8.584847 6.060442 6.414570 7.491261 6.257460 3.356968 4.616222 9.673580 12.243909 0.000000 5.678778 4.887711 7.760628 7.787532 2.625784 8.573692 9.355015 10.689656 6.964893 8.746267 7.136971 9.008599 5.550760 8.498891 4.752330 5.314491 3.567697 4.299474 3.270027 9.477363 10.557608 2.145404 3.400162 1.083407 3.882965 2.158705 3.389744 9.654250 6.777292 6.802361 9.753530 9.451482 7.724305 8.372427 9.452705 6.200989 3.306687 4.580710 9.315617 11.452764 4.283210 0.000000 6.906868 2.868497 9.030651 9.800321 4.550315 11.047561 12.096321 12.857146 8.935220 9.653088 9.702268 10.504093 7.558027 8.778355 6.474217 7.563345 5.260742 6.578655 5.330301 11.569321 13.091805 3.388754 2.154253 3.882315 1.082641 3.410617 2.154681 10.356139 9.277639 9.865258 11.441708 10.794528 8.200498 8.185780 9.505982 8.534716 4.518590 6.920919 11.073653 14.091348 2.496475 4.965598 0.000000 6.826581 2.867664 9.420831 9.874243 4.552416 10.396583 11.333662 12.386891 8.872937 10.477405 8.998264 10.984969 7.507789 10.154955 6.416643 7.519134 5.218074 6.545920 5.303646 11.111445 12.447035 3.388696 3.881967 2.154000 3.410437 1.082572 2.154634 11.271079 8.422645 8.819947 11.721493 11.497501 9.500529 9.800718 11.122626 8.492353 4.479667 6.896796 10.759182 13.405172 4.965173 2.496168 4.301315 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278864 0.0647974 0.0627307 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= 712 RedAO= T EigKep= 1.18D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.40D-07 NBFU= 709 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97401966724 -2044.97401966773 -0.000000000489 -2044.97401967 2 2.038182752886e+03 -1.020613057682e+04 3.423863046277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT1114S Wed Jul 7 09:29:16 2021 GINC-CIBELES06 PAULAPLA 07-Jul-2021 0 Wavefunction difenoconazole_RR CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9740197 RMSD=2.679e-09 Dipole=-0.6522911,-1.3454564,-0.7703722 Quadrupole=-10.4289872,8.7440899,1.6848973,-19.3849715,-4.2647438,-0.5404725 PG=C01 [X(C19H17Cl2N3O3)] 0 0.2077984928 0.2194213426 1.9751818716 0 -7.3707074735 -1.6997762268 1.2430257465 0 3.0265561103 -0.2211419169 0.9076019443 0 3.4858214691 0.3905969391 -1.2381742443 0 -2.6008210093 -0.9009348922 -2.1513992489 0 3.901320168 2.4888700652 0.6656086324 0 4.7597972907 3.078585609 -0.2100872738 0 5.7639916945 2.7575089231 1.7872307569 0 2.5625183344 0.5764156148 -0.1718189942 0 4.002030609 -1.1650447682 0.4030568671 0 2.5743318885 2.057823964 0.2638102047 0 4.6031626149 -0.3763444604 -0.7538428533 0 1.1580492322 0.1752596626 -0.637360525 0 3.3521840706 -2.4796506517 0.0003353305 0 0.0704262795 -0.0020155258 0.2234494762 0 0.9118910498 -0.0064281625 -2.0055695709 0 -1.194831894 -0.3640979831 -0.2359059784 0 -0.3358807721 -0.3600471801 -2.4940375351 0 -1.391163403 -0.5430556843 -1.6019264856 0 4.5208978416 2.3014547624 1.8456535616 0 5.8584390577 3.2215164901 0.5096833291 0 -3.7015886075 -1.0792570121 -1.3161678065 0 -3.9860385183 -2.3510663111 -0.8331750189 0 -4.5236255937 0.0052395303 -1.0319908218 0 -5.1178940827 -2.5463359323 -0.0447516848 0 -5.6562254109 -0.1832672044 -0.2433522996 0 -5.9362462878 -1.4576373485 0.2411314221 0 4.7223956009 -1.315356449 1.2086616014 0 1.893354372 2.2082704728 1.0992002949 0 2.2567311427 2.6767645205 -0.5735538285 0 5.40034669 0.2941683086 -0.4198731666 0 4.9624073501 -1.0015714021 -1.5716035411 0 2.6708258582 -2.3405946557 -0.8428787523 0 2.7890596913 -2.8943456102 0.8399764005 0 4.1229834206 -3.1998964219 -0.2896746405 0 1.7309601265 0.1285094185 -2.6986152237 0 -2.0058972444 -0.5015920802 0.4653533357 0 -0.5035127983 -0.4988218457 -3.555196673 0 4.0365144008 1.841169196 2.6918564903 0 6.749373743 3.6777263727 0.1054069856 0 -3.3272179912 -3.1770470631 -1.0725954656 0 -4.2767954208 0.9848095167 -1.4235118598 0 -5.3564951768 -3.5306017877 0.3378726308 0 -6.3086973856 0.6492951919 -0.0129583802 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF47 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 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 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 739 A 712 A 712 1142 739 105 105 2699.1675483368 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528827014 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.851950 0.000000 3.046181 10.507234 0.000000 4.593516 11.330941 2.278048 0.000000 5.115879 5.908645 6.441039 6.288820 0.000000 4.528519 12.038969 2.857960 2.863526 7.855199 0.000000 5.802664 13.118438 3.891215 3.147262 8.589760 1.360732 0.000000 6.111342 13.881062 4.140007 4.466028 9.943194 2.190833 2.258490 0.000000 3.206519 10.288431 1.420063 1.422720 5.723755 2.480153 3.330218 4.341022 0.000000 4.334111 11.416245 1.448126 2.319511 7.084677 3.664720 4.354142 4.517397 2.331386 0.000000 3.450942 10.676246 2.410946 2.422069 6.431928 1.451944 2.458209 3.603373 1.544177 3.527690 0.000000 5.207854 12.211164 2.295686 1.439176 7.357020 3.273665 3.500964 4.198287 2.326098 1.523754 3.328205 0.000000 2.780343 8.932598 2.456697 2.413684 4.192805 3.817860 4.645907 5.810453 1.533032 3.311663 2.522303 3.490937 0.000000 4.590443 10.822795 2.455612 3.128911 6.523847 5.042850 5.737564 6.036361 3.161131 1.520748 4.611198 2.560787 3.502775 0.000000 1.771009 7.700156 3.042168 3.735694 3.685583 4.590835 5.627456 6.517444 2.588695 4.103950 3.242547 4.651980 1.398336 4.118057 0.000000 4.048844 9.056613 3.606172 2.715077 3.627748 4.722117 5.248566 6.750375 2.535137 4.085687 3.489259 3.915245 1.401999 4.011921 2.382563 0.000000 2.682681 6.489431 4.375861 4.845887 2.436004 5.909562 6.878252 7.890674 3.873804 5.296902 4.507995 5.821095 2.447064 5.020630 1.393912 2.774512 0.000000 4.539305 8.077704 4.785021 4.092196 2.353702 6.004462 6.557939 8.078172 3.830193 5.278130 4.682004 5.236668 2.442464 4.931170 2.770922 1.385851 2.415983 0.000000 3.991711 6.722106 5.090934 4.978856 1.375961 6.507278 7.272401 8.577666 4.350865 5.787346 5.096146 6.056318 2.818661 5.368146 2.400201 2.398949 1.391612 1.393907 0.000000 4.791082 12.561182 3.078391 3.772632 8.772150 1.345922 2.210673 1.325398 3.298667 3.790373 2.520060 3.732929 4.689863 5.256430 5.267278 5.760484 6.641357 7.035965 7.411445 0.000000 6.564297 14.133904 4.475466 4.086371 9.779317 2.095566 1.321179 1.362480 4.280666 4.764404 3.492849 4.014576 5.717434 6.248524 6.631303 6.419849 7.947400 7.760125 8.437277 2.102462 0.000000 5.272841 4.516298 7.137888 7.336581 1.393234 8.629206 9.492424 10.674693 6.579500 7.893595 7.191995 8.353394 5.064649 7.310950 4.214139 4.786484 2.821745 3.637668 2.388982 9.435868 10.640701 0.000000 5.664145 4.023776 7.532819 7.969281 2.399880 9.374527 10.313050 11.314909 7.203550 8.169710 7.979984 8.813637 5.734309 7.386527 4.805143 5.555317 3.477874 4.477306 3.254729 10.059326 11.391694 1.389853 0.000000 5.610288 4.023513 7.798622 8.021362 2.402375 8.945947 9.813405 11.016264 7.160976 8.724434 7.501547 9.138995 5.697900 8.322785 4.762509 5.522032 3.442532 4.450643 3.230754 9.765083 10.977635 1.390192 2.425016 0.000000 6.331868 2.729506 8.523237 9.169174 3.671643 10.353943 11.368195 12.243462 8.291951 9.234800 8.970164 9.985520 6.866275 8.470461 5.784822 6.830391 4.493230 5.800561 4.508486 10.953585 12.411906 2.403069 1.393140 2.799702 0.000000 6.282581 2.729206 8.758814 9.213903 3.673035 9.965601 10.914867 11.966319 8.254089 9.729524 8.545278 10.273895 6.835066 9.299688 5.748504 6.802708 4.465063 5.779524 4.490649 10.682304 12.031089 2.402985 2.799423 1.392935 2.431735 0.000000 6.600662 1.766381 9.072206 9.714920 4.142364 10.608149 11.626963 12.532097 8.748537 9.943902 9.208090 10.641349 7.332607 9.347590 6.180555 7.351915 4.889213 6.328503 4.989098 11.227517 12.691777 2.749918 2.399096 2.399239 1.391652 1.391817 0.000000 4.829563 12.099260 2.040543 3.228993 8.067915 3.929531 4.617464 4.243571 3.185843 1.091109 4.109169 2.178849 4.281857 2.166359 4.933186 5.154078 6.164840 6.341037 6.772847 3.678000 4.728888 8.797387 9.004367 9.604864 9.995882 10.540671 10.703411 0.000000 2.750266 10.055663 2.687545 3.362024 6.358551 2.073322 3.269278 3.969494 2.173987 4.038612 1.088228 4.178165 2.772986 5.031132 2.995892 3.937989 4.235148 4.947434 5.064972 2.733105 4.134742 6.924249 7.686930 7.111466 8.548246 8.032313 8.687797 4.520111 0.000000 4.090564 10.730407 3.344296 2.679355 6.235811 2.067728 2.561037 4.228558 2.160176 4.331205 1.088640 3.854831 2.732892 5.302639 3.548381 3.325475 4.612390 4.430815 4.973120 3.334647 3.800323 7.082425 8.019891 7.302085 9.052376 8.420433 9.213136 5.019245 1.774721 0.000000 5.718779 13.032301 2.768143 2.084304 8.273158 2.870900 2.864837 3.327400 2.862597 2.182156 3.400627 1.093904 4.249533 3.473560 5.376769 4.769803 6.630501 6.134693 6.944264 3.152022 3.105365 9.248506 9.760754 9.947029 10.901494 11.068283 11.490174 2.387952 4.274385 3.947493 0.000000 6.056139 12.669465 3.240841 2.056602 7.586087 4.279510 4.306096 5.104409 3.195138 2.201893 4.293198 1.090274 4.090340 2.692309 5.305922 4.193485 6.332618 5.416114 6.370166 4.773108 4.792609 8.668109 9.079708 9.554563 10.311646 10.732625 11.057787 2.808192 5.182216 4.674071 1.788076 0.000000 4.534496 10.275896 2.771788 2.877479 5.619173 5.207051 5.842238 6.517347 2.995163 2.169419 4.536536 2.756834 2.942831 1.092976 3.656239 3.145478 4.383864 3.960957 4.506335 5.674469 6.551899 6.513267 6.656880 7.569599 7.832209 8.622835 8.719884 3.077153 5.006826 5.041617 3.817223 2.752339 0.000000 4.200851 10.237691 2.684585 3.949055 6.478644 5.499685 6.376704 6.456855 3.622324 2.157007 4.990196 3.488776 3.776929 1.092739 4.017044 4.467769 4.840565 5.225282 5.381981 5.568392 6.850836 7.076159 6.999753 8.086237 7.963904 8.935681 8.863053 2.523276 5.187116 5.772236 4.309601 3.757892 1.775562 0.000000 5.670095 11.692068 3.392433 3.767926 7.345801 5.772674 6.311197 6.518982 4.087722 2.152935 5.508928 2.901460 4.505929 1.094071 5.187770 4.842897 6.026923 5.727602 6.259922 5.914628 6.699651 8.171580 8.171422 9.251366 9.267197 10.234018 10.222785 2.481088 6.012361 6.172409 3.722512 2.679665 1.775724 1.774493 0.000000 4.916571 10.085609 3.847808 2.298068 4.485926 4.647555 4.906075 6.580258 2.697556 4.056034 3.634487 3.505220 2.139903 4.088423 3.363461 1.081385 3.855886 2.133629 3.376593 5.758109 6.074204 5.734322 6.504786 6.474000 7.816943 7.790766 8.363255 5.128377 4.333034 3.359453 4.322558 3.604093 3.228557 4.772720 4.754267 0.000000 2.774868 5.551721 5.059627 5.818675 2.713080 6.624061 7.684303 8.528791 4.736930 6.044770 5.250688 6.721741 3.418284 5.730444 2.149236 3.855403 1.080970 3.401027 2.157142 7.236115 8.701223 2.526437 3.004612 2.972856 3.758418 3.732089 4.051165 6.817965 4.790541 5.417682 7.501287 7.277118 5.192797 5.371892 6.738998 4.936783 0.000000 5.622004 8.463072 5.696935 4.698345 2.555591 6.792941 7.189578 8.855893 4.690834 6.034198 5.531219 5.825866 3.424754 5.606415 3.854139 2.155728 3.393194 1.083244 2.145960 7.890211 8.416567 3.946878 4.792515 4.773044 6.148825 6.133379 6.696718 7.118370 5.893788 5.156888 6.731615 5.836410 4.563466 5.991420 6.274066 2.473893 4.292084 0.000000 4.219331 12.031713 2.908042 4.225229 8.662014 2.131543 3.236605 2.154577 3.460188 3.778507 2.842591 4.136581 4.705795 5.136349 5.021974 5.936556 6.387643 7.131388 7.319890 1.078216 3.160166 9.190832 9.714013 9.513867 10.513916 10.327778 10.786294 3.554427 2.695265 3.811660 3.733110 5.207259 5.643280 5.235523 5.857418 6.107861 6.852488 8.069268 0.000000 7.632047 15.152175 5.450143 4.822987 10.652861 3.136657 2.101647 2.155530 5.217733 5.575744 4.481088 4.666907 6.639419 7.033152 7.626452 7.218408 8.919823 8.559297 9.327290 3.144628 1.079505 11.570323 12.348132 11.910556 13.401252 12.997223 13.686319 5.500608 5.169898 4.652607 3.680252 5.282181 7.331711 7.708165 7.372633 6.756031 9.708297 9.134984 4.173999 0.000000 5.772459 4.888173 7.282102 7.692399 2.621480 9.347499 10.260442 11.227095 7.041937 7.742324 8.001134 8.416441 5.616495 6.800879 4.827478 5.375250 3.627644 4.347883 3.311557 10.006152 11.305818 2.144809 1.083333 3.399998 2.158884 3.882607 3.389584 8.571249 7.808503 8.105346 9.415188 8.584847 6.060442 6.414570 7.491261 6.257460 3.356968 4.616222 9.673580 12.243909 0.000000 5.678778 4.887711 7.760628 7.787532 2.625784 8.573692 9.355015 10.689656 6.964893 8.746267 7.136971 9.008599 5.550760 8.498891 4.752330 5.314491 3.567697 4.299474 3.270027 9.477363 10.557608 2.145404 3.400162 1.083407 3.882965 2.158705 3.389744 9.654250 6.777292 6.802361 9.753530 9.451482 7.724305 8.372427 9.452705 6.200989 3.306687 4.580710 9.315617 11.452764 4.283210 0.000000 6.906868 2.868497 9.030651 9.800321 4.550315 11.047561 12.096321 12.857146 8.935220 9.653088 9.702268 10.504093 7.558027 8.778355 6.474217 7.563345 5.260742 6.578655 5.330301 11.569321 13.091805 3.388754 2.154253 3.882315 1.082641 3.410617 2.154681 10.356139 9.277639 9.865258 11.441708 10.794528 8.200498 8.185780 9.505982 8.534716 4.518590 6.920919 11.073653 14.091348 2.496475 4.965598 0.000000 6.826581 2.867664 9.420831 9.874243 4.552416 10.396583 11.333662 12.386891 8.872937 10.477405 8.998264 10.984969 7.507789 10.154955 6.416643 7.519134 5.218074 6.545920 5.303646 11.111445 12.447035 3.388696 3.881967 2.154000 3.410437 1.082572 2.154634 11.271079 8.422645 8.819947 11.721493 11.497501 9.500529 9.800718 11.122626 8.492353 4.479667 6.896796 10.759182 13.405172 4.965173 2.496168 4.301315 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278864 0.0647974 0.0627307 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= 712 RedAO= T EigKep= 1.18D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.40D-07 NBFU= 709 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97401966724 -2044.97401967 1 2.038182752605e+03 -1.020613057718e+04 3.423863046916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.8177 257.35 0.0500 0.000 103 106 0.13162 103 109 -0.17763 105 106 0.63029 105 108 0.16899 -2044.79697414 2 Singlet-A 5.0241 246.78 0.0083 0.000 101 107 -0.22023 103 107 0.11310 104 106 0.51797 104 108 -0.12634 105 107 0.35914 3 Singlet-A 5.1142 242.43 0.0080 0.000 101 107 0.13663 104 106 -0.31889 105 107 0.59646 4 Singlet-A 5.1587 240.34 0.0477 0.000 103 106 0.13636 103 109 -0.20254 105 106 -0.25449 105 108 0.59062 105 109 -0.10315 5 Singlet-A 5.4219 228.67 0.1653 0.000 103 106 0.39333 104 107 -0.21013 105 109 0.51882 6 Singlet-A 5.5469 223.52 0.0048 0.000 101 107 0.15900 103 107 -0.11156 104 106 0.27015 104 108 0.55433 104 109 -0.24458 7 Singlet-A 5.5931 221.67 0.5219 0.000 101 106 0.13241 102 106 0.19986 102 108 0.13219 103 106 0.46707 104 107 0.29551 105 108 -0.13001 105 109 -0.23890 105 110 0.10762 8 Singlet-A 5.6549 219.25 0.0473 0.000 101 106 0.12946 102 106 0.44474 102 109 -0.12288 103 106 -0.15391 103 108 0.12569 103 109 -0.16312 104 107 0.15287 104 108 -0.10843 105 109 0.16360 105 110 -0.26981 105 112 0.14420 9 Singlet-A 5.6705 218.65 0.0539 0.000 100 106 -0.19186 101 106 0.14080 102 106 -0.31472 102 108 -0.10475 104 107 0.42764 104 109 0.17158 105 109 0.17105 105 110 -0.20841 105 112 0.11146 10 Singlet-A 5.6915 217.84 0.0428 0.000 102 106 0.15220 104 108 0.30911 104 109 0.56879 104 110 0.11118 PT40207.100S Wed Jul 7 10:11:17 2021 GINC-CIBELES06 PAULAPLA 07-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9740197 RMSD=4.623e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.2077984928 0.2194213426 1.9751818716 0 -7.3707074735 -1.6997762268 1.2430257465 0 3.0265561103 -0.2211419169 0.9076019443 0 3.4858214691 0.3905969391 -1.2381742443 0 -2.6008210093 -0.9009348922 -2.1513992489 0 3.901320168 2.4888700652 0.6656086324 0 4.7597972907 3.078585609 -0.2100872738 0 5.7639916945 2.7575089231 1.7872307569 0 2.5625183344 0.5764156148 -0.1718189942 0 4.002030609 -1.1650447682 0.4030568671 0 2.5743318885 2.057823964 0.2638102047 0 4.6031626149 -0.3763444604 -0.7538428533 0 1.1580492322 0.1752596626 -0.637360525 0 3.3521840706 -2.4796506517 0.0003353305 0 0.0704262795 -0.0020155258 0.2234494762 0 0.9118910498 -0.0064281625 -2.0055695709 0 -1.194831894 -0.3640979831 -0.2359059784 0 -0.3358807721 -0.3600471801 -2.4940375351 0 -1.391163403 -0.5430556843 -1.6019264856 0 4.5208978416 2.3014547624 1.8456535616 0 5.8584390577 3.2215164901 0.5096833291 0 -3.7015886075 -1.0792570121 -1.3161678065 0 -3.9860385183 -2.3510663111 -0.8331750189 0 -4.5236255937 0.0052395303 -1.0319908218 0 -5.1178940827 -2.5463359323 -0.0447516848 0 -5.6562254109 -0.1832672044 -0.2433522996 0 -5.9362462878 -1.4576373485 0.2411314221 0 4.7223956009 -1.315356449 1.2086616014 0 1.893354372 2.2082704728 1.0992002949 0 2.2567311427 2.6767645205 -0.5735538285 0 5.40034669 0.2941683086 -0.4198731666 0 4.9624073501 -1.0015714021 -1.5716035411 0 2.6708258582 -2.3405946557 -0.8428787523 0 2.7890596913 -2.8943456102 0.8399764005 0 4.1229834206 -3.1998964219 -0.2896746405 0 1.7309601265 0.1285094185 -2.6986152237 0 -2.0058972444 -0.5015920802 0.4653533357 0 -0.5035127983 -0.4988218457 -3.555196673 0 4.0365144008 1.841169196 2.6918564903 0 6.749373743 3.6777263727 0.1054069856 0 -3.3272179912 -3.1770470631 -1.0725954656 0 -4.2767954208 0.9848095167 -1.4235118598 0 -5.3564951768 -3.5306017877 0.3378726308 0 -6.3086973856 0.6492951919 -0.0129583802 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF47 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 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 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 1384 A 1222 A 1222 1787 1384 105 105 2699.1675483368 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0528827014 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.851950 0.000000 3.046181 10.507234 0.000000 4.593516 11.330941 2.278048 0.000000 5.115879 5.908645 6.441039 6.288820 0.000000 4.528519 12.038969 2.857960 2.863526 7.855199 0.000000 5.802664 13.118438 3.891215 3.147262 8.589760 1.360732 0.000000 6.111342 13.881062 4.140007 4.466028 9.943194 2.190833 2.258490 0.000000 3.206519 10.288431 1.420063 1.422720 5.723755 2.480153 3.330218 4.341022 0.000000 4.334111 11.416245 1.448126 2.319511 7.084677 3.664720 4.354142 4.517397 2.331386 0.000000 3.450942 10.676246 2.410946 2.422069 6.431928 1.451944 2.458209 3.603373 1.544177 3.527690 0.000000 5.207854 12.211164 2.295686 1.439176 7.357020 3.273665 3.500964 4.198287 2.326098 1.523754 3.328205 0.000000 2.780343 8.932598 2.456697 2.413684 4.192805 3.817860 4.645907 5.810453 1.533032 3.311663 2.522303 3.490937 0.000000 4.590443 10.822795 2.455612 3.128911 6.523847 5.042850 5.737564 6.036361 3.161131 1.520748 4.611198 2.560787 3.502775 0.000000 1.771009 7.700156 3.042168 3.735694 3.685583 4.590835 5.627456 6.517444 2.588695 4.103950 3.242547 4.651980 1.398336 4.118057 0.000000 4.048844 9.056613 3.606172 2.715077 3.627748 4.722117 5.248566 6.750375 2.535137 4.085687 3.489259 3.915245 1.401999 4.011921 2.382563 0.000000 2.682681 6.489431 4.375861 4.845887 2.436004 5.909562 6.878252 7.890674 3.873804 5.296902 4.507995 5.821095 2.447064 5.020630 1.393912 2.774512 0.000000 4.539305 8.077704 4.785021 4.092196 2.353702 6.004462 6.557939 8.078172 3.830193 5.278130 4.682004 5.236668 2.442464 4.931170 2.770922 1.385851 2.415983 0.000000 3.991711 6.722106 5.090934 4.978856 1.375961 6.507278 7.272401 8.577666 4.350865 5.787346 5.096146 6.056318 2.818661 5.368146 2.400201 2.398949 1.391612 1.393907 0.000000 4.791082 12.561182 3.078391 3.772632 8.772150 1.345922 2.210673 1.325398 3.298667 3.790373 2.520060 3.732929 4.689863 5.256430 5.267278 5.760484 6.641357 7.035965 7.411445 0.000000 6.564297 14.133904 4.475466 4.086371 9.779317 2.095566 1.321179 1.362480 4.280666 4.764404 3.492849 4.014576 5.717434 6.248524 6.631303 6.419849 7.947400 7.760125 8.437277 2.102462 0.000000 5.272841 4.516298 7.137888 7.336581 1.393234 8.629206 9.492424 10.674693 6.579500 7.893595 7.191995 8.353394 5.064649 7.310950 4.214139 4.786484 2.821745 3.637668 2.388982 9.435868 10.640701 0.000000 5.664145 4.023776 7.532819 7.969281 2.399880 9.374527 10.313050 11.314909 7.203550 8.169710 7.979984 8.813637 5.734309 7.386527 4.805143 5.555317 3.477874 4.477306 3.254729 10.059326 11.391694 1.389853 0.000000 5.610288 4.023513 7.798622 8.021362 2.402375 8.945947 9.813405 11.016264 7.160976 8.724434 7.501547 9.138995 5.697900 8.322785 4.762509 5.522032 3.442532 4.450643 3.230754 9.765083 10.977635 1.390192 2.425016 0.000000 6.331868 2.729506 8.523237 9.169174 3.671643 10.353943 11.368195 12.243462 8.291951 9.234800 8.970164 9.985520 6.866275 8.470461 5.784822 6.830391 4.493230 5.800561 4.508486 10.953585 12.411906 2.403069 1.393140 2.799702 0.000000 6.282581 2.729206 8.758814 9.213903 3.673035 9.965601 10.914867 11.966319 8.254089 9.729524 8.545278 10.273895 6.835066 9.299688 5.748504 6.802708 4.465063 5.779524 4.490649 10.682304 12.031089 2.402985 2.799423 1.392935 2.431735 0.000000 6.600662 1.766381 9.072206 9.714920 4.142364 10.608149 11.626963 12.532097 8.748537 9.943902 9.208090 10.641349 7.332607 9.347590 6.180555 7.351915 4.889213 6.328503 4.989098 11.227517 12.691777 2.749918 2.399096 2.399239 1.391652 1.391817 0.000000 4.829563 12.099260 2.040543 3.228993 8.067915 3.929531 4.617464 4.243571 3.185843 1.091109 4.109169 2.178849 4.281857 2.166359 4.933186 5.154078 6.164840 6.341037 6.772847 3.678000 4.728888 8.797387 9.004367 9.604864 9.995882 10.540671 10.703411 0.000000 2.750266 10.055663 2.687545 3.362024 6.358551 2.073322 3.269278 3.969494 2.173987 4.038612 1.088228 4.178165 2.772986 5.031132 2.995892 3.937989 4.235148 4.947434 5.064972 2.733105 4.134742 6.924249 7.686930 7.111466 8.548246 8.032313 8.687797 4.520111 0.000000 4.090564 10.730407 3.344296 2.679355 6.235811 2.067728 2.561037 4.228558 2.160176 4.331205 1.088640 3.854831 2.732892 5.302639 3.548381 3.325475 4.612390 4.430815 4.973120 3.334647 3.800323 7.082425 8.019891 7.302085 9.052376 8.420433 9.213136 5.019245 1.774721 0.000000 5.718779 13.032301 2.768143 2.084304 8.273158 2.870900 2.864837 3.327400 2.862597 2.182156 3.400627 1.093904 4.249533 3.473560 5.376769 4.769803 6.630501 6.134693 6.944264 3.152022 3.105365 9.248506 9.760754 9.947029 10.901494 11.068283 11.490174 2.387952 4.274385 3.947493 0.000000 6.056139 12.669465 3.240841 2.056602 7.586087 4.279510 4.306096 5.104409 3.195138 2.201893 4.293198 1.090274 4.090340 2.692309 5.305922 4.193485 6.332618 5.416114 6.370166 4.773108 4.792609 8.668109 9.079708 9.554563 10.311646 10.732625 11.057787 2.808192 5.182216 4.674071 1.788076 0.000000 4.534496 10.275896 2.771788 2.877479 5.619173 5.207051 5.842238 6.517347 2.995163 2.169419 4.536536 2.756834 2.942831 1.092976 3.656239 3.145478 4.383864 3.960957 4.506335 5.674469 6.551899 6.513267 6.656880 7.569599 7.832209 8.622835 8.719884 3.077153 5.006826 5.041617 3.817223 2.752339 0.000000 4.200851 10.237691 2.684585 3.949055 6.478644 5.499685 6.376704 6.456855 3.622324 2.157007 4.990196 3.488776 3.776929 1.092739 4.017044 4.467769 4.840565 5.225282 5.381981 5.568392 6.850836 7.076159 6.999753 8.086237 7.963904 8.935681 8.863053 2.523276 5.187116 5.772236 4.309601 3.757892 1.775562 0.000000 5.670095 11.692068 3.392433 3.767926 7.345801 5.772674 6.311197 6.518982 4.087722 2.152935 5.508928 2.901460 4.505929 1.094071 5.187770 4.842897 6.026923 5.727602 6.259922 5.914628 6.699651 8.171580 8.171422 9.251366 9.267197 10.234018 10.222785 2.481088 6.012361 6.172409 3.722512 2.679665 1.775724 1.774493 0.000000 4.916571 10.085609 3.847808 2.298068 4.485926 4.647555 4.906075 6.580258 2.697556 4.056034 3.634487 3.505220 2.139903 4.088423 3.363461 1.081385 3.855886 2.133629 3.376593 5.758109 6.074204 5.734322 6.504786 6.474000 7.816943 7.790766 8.363255 5.128377 4.333034 3.359453 4.322558 3.604093 3.228557 4.772720 4.754267 0.000000 2.774868 5.551721 5.059627 5.818675 2.713080 6.624061 7.684303 8.528791 4.736930 6.044770 5.250688 6.721741 3.418284 5.730444 2.149236 3.855403 1.080970 3.401027 2.157142 7.236115 8.701223 2.526437 3.004612 2.972856 3.758418 3.732089 4.051165 6.817965 4.790541 5.417682 7.501287 7.277118 5.192797 5.371892 6.738998 4.936783 0.000000 5.622004 8.463072 5.696935 4.698345 2.555591 6.792941 7.189578 8.855893 4.690834 6.034198 5.531219 5.825866 3.424754 5.606415 3.854139 2.155728 3.393194 1.083244 2.145960 7.890211 8.416567 3.946878 4.792515 4.773044 6.148825 6.133379 6.696718 7.118370 5.893788 5.156888 6.731615 5.836410 4.563466 5.991420 6.274066 2.473893 4.292084 0.000000 4.219331 12.031713 2.908042 4.225229 8.662014 2.131543 3.236605 2.154577 3.460188 3.778507 2.842591 4.136581 4.705795 5.136349 5.021974 5.936556 6.387643 7.131388 7.319890 1.078216 3.160166 9.190832 9.714013 9.513867 10.513916 10.327778 10.786294 3.554427 2.695265 3.811660 3.733110 5.207259 5.643280 5.235523 5.857418 6.107861 6.852488 8.069268 0.000000 7.632047 15.152175 5.450143 4.822987 10.652861 3.136657 2.101647 2.155530 5.217733 5.575744 4.481088 4.666907 6.639419 7.033152 7.626452 7.218408 8.919823 8.559297 9.327290 3.144628 1.079505 11.570323 12.348132 11.910556 13.401252 12.997223 13.686319 5.500608 5.169898 4.652607 3.680252 5.282181 7.331711 7.708165 7.372633 6.756031 9.708297 9.134984 4.173999 0.000000 5.772459 4.888173 7.282102 7.692399 2.621480 9.347499 10.260442 11.227095 7.041937 7.742324 8.001134 8.416441 5.616495 6.800879 4.827478 5.375250 3.627644 4.347883 3.311557 10.006152 11.305818 2.144809 1.083333 3.399998 2.158884 3.882607 3.389584 8.571249 7.808503 8.105346 9.415188 8.584847 6.060442 6.414570 7.491261 6.257460 3.356968 4.616222 9.673580 12.243909 0.000000 5.678778 4.887711 7.760628 7.787532 2.625784 8.573692 9.355015 10.689656 6.964893 8.746267 7.136971 9.008599 5.550760 8.498891 4.752330 5.314491 3.567697 4.299474 3.270027 9.477363 10.557608 2.145404 3.400162 1.083407 3.882965 2.158705 3.389744 9.654250 6.777292 6.802361 9.753530 9.451482 7.724305 8.372427 9.452705 6.200989 3.306687 4.580710 9.315617 11.452764 4.283210 0.000000 6.906868 2.868497 9.030651 9.800321 4.550315 11.047561 12.096321 12.857146 8.935220 9.653088 9.702268 10.504093 7.558027 8.778355 6.474217 7.563345 5.260742 6.578655 5.330301 11.569321 13.091805 3.388754 2.154253 3.882315 1.082641 3.410617 2.154681 10.356139 9.277639 9.865258 11.441708 10.794528 8.200498 8.185780 9.505982 8.534716 4.518590 6.920919 11.073653 14.091348 2.496475 4.965598 0.000000 6.826581 2.867664 9.420831 9.874243 4.552416 10.396583 11.333662 12.386891 8.872937 10.477405 8.998264 10.984969 7.507789 10.154955 6.416643 7.519134 5.218074 6.545920 5.303646 11.111445 12.447035 3.388696 3.881967 2.154000 3.410437 1.082572 2.154634 11.271079 8.422645 8.819947 11.721493 11.497501 9.500529 9.800718 11.122626 8.492353 4.479667 6.896796 10.759182 13.405172 4.965173 2.496168 4.301315 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278864 0.0647974 0.0627307 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= 1222 RedAO= T EigKep= 1.06D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.18D-07 NBFU= 1217 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= 1330 1330 1330 1330 1330 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97888768468 -2045.06209332286 -0.083205638181 -2045.06199614972 0.000097173142 -2045.06264170673 -0.000645557005 -2045.06269415803 -0.000052451305 -2045.06270121486 -0.000007056829 -2045.06270181548 -0.000000600622 -2045.06270185579 -0.000000040302 -2045.06270186313 -0.000000007345 -2045.06270186346 -0.000000000331 -2045.06270186358 -0.000000000118 -2045.06270186374 -0.000000000164 -2045.06270186 12 2.037766504652e+03 -1.020627536984e+04 3.424335405332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT31073.200S Wed Jul 7 10:43:45 2021 GINC-CIBELES06 PAULAPLA 07-Jul-2021 0 Single Point difenoconazole_RR CONF47 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0627019 RMSD=4.931e-09 Dipole=-0.6656086,-1.3197637,-0.8018508 Quadrupole=-10.8128729,8.6615913,2.1512816,-19.0356544,-3.7779406,-0.4870907 PG=C01 [X(C19H17Cl2N3O3)] 0 0.2077984928 0.2194213426 1.9751818716 0 -7.3707074735 -1.6997762268 1.2430257465 0 3.0265561103 -0.2211419169 0.9076019443 0 3.4858214691 0.3905969391 -1.2381742443 0 -2.6008210093 -0.9009348922 -2.1513992489 0 3.901320168 2.4888700652 0.6656086324 0 4.7597972907 3.078585609 -0.2100872738 0 5.7639916945 2.7575089231 1.7872307569 0 2.5625183344 0.5764156148 -0.1718189942 0 4.002030609 -1.1650447682 0.4030568671 0 2.5743318885 2.057823964 0.2638102047 0 4.6031626149 -0.3763444604 -0.7538428533 0 1.1580492322 0.1752596626 -0.637360525 0 3.3521840706 -2.4796506517 0.0003353305 0 0.0704262795 -0.0020155258 0.2234494762 0 0.9118910498 -0.0064281625 -2.0055695709 0 -1.194831894 -0.3640979831 -0.2359059784 0 -0.3358807721 -0.3600471801 -2.4940375351 0 -1.391163403 -0.5430556843 -1.6019264856 0 4.5208978416 2.3014547624 1.8456535616 0 5.8584390577 3.2215164901 0.5096833291 0 -3.7015886075 -1.0792570121 -1.3161678065 0 -3.9860385183 -2.3510663111 -0.8331750189 0 -4.5236255937 0.0052395303 -1.0319908218 0 -5.1178940827 -2.5463359323 -0.0447516848 0 -5.6562254109 -0.1832672044 -0.2433522996 0 -5.9362462878 -1.4576373485 0.2411314221 0 4.7223956009 -1.315356449 1.2086616014 0 1.893354372 2.2082704728 1.0992002949 0 2.2567311427 2.6767645205 -0.5735538285 0 5.40034669 0.2941683086 -0.4198731666 0 4.9624073501 -1.0015714021 -1.5716035411 0 2.6708258582 -2.3405946557 -0.8428787523 0 2.7890596913 -2.8943456102 0.8399764005 0 4.1229834206 -3.1998964219 -0.2896746405 0 1.7309601265 0.1285094185 -2.6986152237 0 -2.0058972444 -0.5015920802 0.4653533357 0 -0.5035127983 -0.4988218457 -3.555196673 0 4.0365144008 1.841169196 2.6918564903 0 6.749373743 3.6777263727 0.1054069856 0 -3.3272179912 -3.1770470631 -1.0725954656 0 -4.2767954208 0.9848095167 -1.4235118598 0 -5.3564951768 -3.5306017877 0.3378726308 0 -6.3086973856 0.6492951919 -0.0129583802