Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization difenoconazole_RS CONF64 octanol EM64L-G16RevC.01 19-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-2557112/Gau-28759.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557112/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF64 #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_RS CONF64 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 1.7352 1.732 1.3973 1.4295 1.3928 1.4153 1.3591 1.3678 1.3348 1.4385 1.3357 1.3076 1.3112 1.3486 1.5312 1.5286 1.5274 1.5128 1.0932 1.0886 1.0886 1.0898 1.0957 1.3937 1.3927 1.0903 1.0909 1.0913 1.3869 1.3822 1.0807 1.3875 1.0818 1.3865 1.0821 1.0783 1.079 1.3863 1.3888 1.386 1.0823 1.3856 1.0825 1.3854 1.0814 1.3864 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 26 109.7547 105.9282 121.2626 121.6765 109.8371 128.3756 102.6832 102.5531 106.099 108.6551 110.5196 109.5564 111.6862 110.2043 102.4753 110.2104 108.778 114.0079 111.0395 110.0071 111.7136 108.1583 108.9789 109.708 110.6612 107.4953 102.8988 108.7237 111.1896 113.5819 111.8649 108.4833 123.4985 119.8174 116.6774 111.1986 109.8177 111.833 107.6266 108.2977 107.9173 121.7349 115.9843 122.2777 122.352 119.3137 118.3307 119.1866 119.5971 121.2154 119.3878 120.4057 120.2061 122.9876 116.8536 120.0998 110.0632 123.1834 126.7475 114.861 121.8387 123.2998 117.2021 122.1436 120.5585 119.8762 120.1271 119.9946 119.5882 121.1811 119.2289 119.4481 119.7559 120.7944 119.6732 119.613 120.7108 119.6043 119.5459 120.8492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -17.302 -135.0223 103.9419 -4.6158 117.0853 -122.2345 33.771 150.8895 -86.7197 -35.7428 -156.4713 84.1609 29.6934 -153.0995 -136.5271 47.0155 176.9406 0.4649 -94.5893 26.2488 142.8238 81.1807 -157.9812 -41.4062 -0.4907 -179.6586 -176.6644 4.1677 -0.3031 179.4489 0.2795 179.4104 0.022 -179.7259 57.2583 -62.6732 178.8787 -58.2423 -178.1737 63.3781 178.4878 58.5563 -59.8918 -166.8092 14.1657 -48.9388 132.0362 73.08 -105.945 24.2461 141.5872 -95.19 -94.8234 22.5178 145.7405 140.2438 -102.415 20.8078 54.6163 173.629 -66.5918 169.1957 -71.7915 47.9877 -65.3238 53.689 173.4682 -0.2748 -179.6086 178.7785 -0.5553 -179.5464 -0.2397 1.3634 -179.3298 179.9544 -0.3982 -0.6759 178.9714 -0.9191 179.3064 179.7676 -0.0069 178.2717 1.1519 -1.3697 -178.4895 -177.6738 -0.3815 2.1012 179.3934 -176.3368 3.1436 0.1799 179.6603 176.8722 -2.6518 0.5314 -178.9926 -0.7568 179.7 179.762 0.2188 -0.6565 179.9751 178.8768 -0.4915 -179.6301 0.6327 -0.0918 -179.829 -179.6604 0.077 -0.2991 179.4383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2708.1278160871 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= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.14D-07 NBFU= 709 Berny optimization. local minimum Step number 137 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00249 0.00353 0.00424 0.00522 0.00732 0.01165 0.01224 0.01386 0.01618 0.01654 0.01740 0.01997 0.02085 0.02112 0.02194 0.02207 0.02225 0.02248 0.02263 0.02295 0.02305 0.02397 0.02425 0.02577 0.02615 0.02672 0.02808 0.03089 0.03697 0.04241 0.04779 0.04845 0.05242 0.05361 0.05483 0.05704 0.05878 0.06349 0.06752 0.07537 0.08776 0.09226 0.09775 0.10259 0.10958 0.11154 0.12937 0.13872 0.14068 0.14475 0.14720 0.15012 0.15101 0.15548 0.15709 0.15840 0.15907 0.15998 0.16079 0.16390 0.16944 0.18920 0.19791 0.19994 0.20403 0.21470 0.22152 0.22542 0.23049 0.23206 0.23709 0.23947 0.24220 0.25043 0.25200 0.26705 0.27180 0.28070 0.28558 0.29863 0.30188 0.31080 0.32270 0.33046 0.33462 0.33927 0.34170 0.34401 0.34494 0.34799 0.34863 0.34927 0.34979 0.35249 0.35525 0.35730 0.35755 0.35797 0.35875 0.35967 0.36133 0.36276 0.36656 0.37659 0.38417 0.39341 0.41610 0.42345 0.42839 0.43373 0.44505 0.45015 0.46426 0.47707 0.47806 0.48375 0.48762 0.49260 0.49479 0.50857 0.51548 0.53260 0.56712 0.57291 0.58585 -1.56349592e-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 3.34655 3.33769 2.68032 2.74677 2.67495 2.71284 2.59945 2.63339 2.57034 2.74393 2.54284 2.49596 2.50497 2.57443 2.90622 2.90606 2.89655 2.86797 2.06498 2.05674 2.05634 2.05851 2.06948 2.64364 2.64879 2.06466 2.06788 2.06527 2.63326 2.61946 2.04409 2.63085 2.04276 2.63395 2.04704 2.03744 2.03988 2.62681 2.62684 2.63260 2.04722 2.63226 2.04726 2.62992 2.04592 2.63001 2.04582 1.91284 1.84454 2.08298 2.12500 1.91159 2.24490 1.79398 1.79612 1.84570 1.89262 1.93014 1.90751 1.95463 1.93048 1.78972 1.91112 1.87955 1.99594 1.94127 1.93722 1.95772 1.88378 1.89845 1.89945 1.92013 1.90336 1.79795 1.88372 1.92273 1.98358 1.95285 1.91808 2.16772 2.08136 2.03399 1.92672 1.91727 1.93180 1.89244 1.89686 1.89798 2.13156 2.01433 2.13730 2.13662 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0.00009 0.00007 0.00008 0.00008 0.00007 0.00007 0.00009 0.00008 0.00008 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00002 0.00004 0.00004 0.00003 0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 3.34655 3.33769 2.68031 2.74678 2.67495 2.71284 2.59945 2.63338 2.57035 2.74394 2.54284 2.49595 2.50497 2.57443 2.90623 2.90607 2.89655 2.86796 2.06498 2.05673 2.05633 2.05851 2.06948 2.64364 2.64879 2.06467 2.06788 2.06528 2.63326 2.61947 2.04409 2.63085 2.04276 2.63394 2.04704 2.03744 2.03988 2.62682 2.62683 2.63259 2.04722 2.63228 2.04725 2.62993 2.04592 2.63001 2.04582 1.91284 1.84454 2.08300 2.12501 1.91159 2.24491 1.79399 1.79612 1.84570 1.89259 1.93013 1.90752 1.95462 1.93051 1.78972 1.91110 1.87955 1.99595 1.94127 1.93722 1.95771 1.88378 1.89847 1.89946 1.92011 1.90336 1.79795 1.88372 1.92275 1.98358 1.95284 1.91808 2.16772 2.08137 2.03399 1.92672 1.91726 1.93181 1.89244 1.89687 1.89798 2.13155 2.01433 2.13730 2.13662 2.06367 2.08290 2.07687 2.09490 2.11141 2.08174 2.11517 2.08627 2.15264 2.03077 2.09977 1.92305 2.14230 2.21784 2.00001 2.12725 2.15593 2.08109 2.08135 2.11963 2.08422 2.09065 2.10832 2.08412 2.09096 2.10810 2.07651 2.10165 2.10503 2.07672 2.10168 2.10478 2.07936 2.07865 2.12517 -0.29075 -2.33492 1.82874 -0.10080 2.02511 -2.14991 0.59075 2.62484 -1.51284 -0.64181 -2.74494 1.44397 0.01181 -3.13216 -1.61024 1.58160 3.09138 0.00714 -1.69227 0.40004 2.46288 1.38012 -2.81074 -0.74791 -0.00725 3.13320 -3.08642 0.05402 -0.00491 3.13372 0.00393 -3.13646 0.00076 -3.13781 0.99999 -1.08315 3.11563 -1.00411 -3.08726 1.11153 3.11928 1.03613 -1.04827 -2.93965 0.21824 -0.88586 2.27203 1.24658 -1.87872 0.44613 2.47940 -1.61870 -1.62087 0.41240 2.59749 2.45079 -1.79913 0.38596 0.97167 3.05775 -1.12926 2.96846 -1.22864 0.86753 -1.10111 0.98498 3.08115 0.00222 -3.13845 3.12792 -0.01275 3.13743 -0.00833 0.01090 -3.13486 -3.13468 0.00692 0.00605 -3.13554 -0.00240 3.13787 -3.13978 0.00049 -3.14095 0.00312 0.00064 -3.13848 3.13901 -0.00488 -0.00128 3.13801 -3.09184 0.05036 -0.00163 3.14057 3.09188 -0.04999 0.00168 -3.14019 -0.00050 3.13992 3.14049 -0.00229 0.00041 -3.13930 -3.14091 0.00257 3.14140 0.00261 0.00099 -3.13780 -3.14136 -0.00257 -0.00165 3.13714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000579 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.390510e-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 1.7709 1.7662 1.4184 1.4535 1.4155 1.4356 1.3756 1.3935 1.3602 1.452 1.3456 1.3208 1.3256 1.3623 1.5379 1.5378 1.5328 1.5177 1.0927 1.0884 1.0882 1.0893 1.0951 1.399 1.4017 1.0926 1.0943 1.0929 1.3935 1.3862 1.0817 1.3922 1.081 1.3938 1.0832 1.0782 1.0795 1.39 1.3901 1.3931 1.0833 1.3929 1.0834 1.3917 1.0827 1.3917 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 26 109.5979 105.6845 119.3458 121.7535 109.5263 128.6235 102.7876 102.9099 105.7507 108.4393 110.5886 109.2924 111.9921 110.6084 102.5435 109.4991 107.6904 114.3589 111.2268 110.9944 112.1688 107.9326 108.7731 108.8307 110.0152 109.0544 103.0152 107.9292 110.1645 113.6508 111.89 109.8981 124.2014 119.2533 116.5391 110.3931 109.8515 110.6843 108.4289 108.6822 108.7462 122.1292 115.4123 122.4585 122.4191 118.239 119.3415 118.9963 120.0289 120.9748 119.2752 121.1908 119.534 123.3376 116.3545 120.3077 110.1822 122.7446 127.0732 114.5922 121.882 123.5256 119.2381 119.2519 121.4455 119.4167 119.7855 120.7978 119.4118 119.8025 120.7857 118.9754 120.4158 120.6087 118.987 120.4172 120.5957 119.1383 119.0982 121.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -16.6582 -133.7807 104.7804 -5.7758 116.0292 -123.1815 33.8472 150.3935 -86.6804 -36.7732 -157.2736 82.7334 0.6777 -179.4584 -92.2538 90.6263 177.1244 0.4103 -96.9595 22.9213 141.1124 79.0755 -161.0437 -42.8525 -0.417 179.5192 -176.8403 3.0959 -0.2817 179.5488 0.2263 -179.7064 0.0433 -179.784 57.2954 -62.0604 178.5119 -57.5315 -176.8873 63.685 178.7221 59.3664 -60.0614 -168.4265 12.5073 -50.7525 130.1813 71.4252 -107.6409 25.5617 142.0593 -92.7437 -92.8696 23.628 148.8251 140.4202 -103.0821 22.1149 55.6677 175.1921 -64.7063 170.0756 -70.3999 49.7016 -63.0941 56.4303 176.5318 0.1255 -179.8206 179.2148 -0.7314 179.7622 -0.4781 0.6255 -179.6148 -179.6034 0.3976 0.3461 -179.6529 -0.137 179.7866 -179.8942 0.0294 -179.9604 0.1808 0.0385 -179.8202 179.8497 -0.282 -0.0752 179.7931 -177.1503 2.8865 -0.0957 179.9411 177.1528 -2.8638 0.0986 -179.9179 -0.0281 179.9065 179.9347 -0.1307 0.0224 -179.8694 -179.9609 0.1473 179.9904 0.1509 0.0559 -179.7836 -179.9876 -0.1481 -0.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526109506 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 8.195820 0.000000 4.520609 11.249362 0.000000 2.979783 10.402958 2.229733 0.000000 5.065282 5.855071 6.278051 6.375293 0.000000 4.471992 12.386646 2.815418 2.839158 7.801390 0.000000 5.724732 13.445080 3.111037 3.860849 8.534926 1.334782 0.000000 6.027917 14.153874 4.420152 4.128022 9.870266 2.169087 2.238618 0.000000 3.156494 10.352126 1.397336 1.392774 5.692429 2.458330 3.300645 4.310365 0.000000 5.050741 11.542820 1.429546 2.302398 6.949271 3.649627 3.947175 4.715339 2.312244 0.000000 3.414664 11.059060 2.380287 2.389971 6.389222 1.438471 2.422264 3.568786 1.531163 3.506329 0.000000 4.051214 10.641267 2.306500 1.415255 6.657016 3.853072 4.585400 4.862664 2.241574 1.527412 3.553310 0.000000 2.738169 8.985180 2.405526 2.418639 4.165353 3.793608 4.614192 5.772270 1.528589 3.259818 2.509528 3.025259 0.000000 6.140630 13.006827 2.413758 3.190481 8.429294 3.708388 3.666307 4.089840 3.364944 1.512758 4.124152 2.549828 4.598354 0.000000 1.735231 7.866407 3.714269 2.993258 3.658743 4.559734 5.585130 6.462105 2.575000 4.408810 3.230051 3.762680 1.393710 5.735929 0.000000 3.999182 8.992115 2.730403 3.565578 3.607511 4.697722 5.225649 6.717605 2.528464 3.595577 3.469959 3.782352 1.392661 4.981980 2.371664 0.000000 2.653949 6.653222 4.828130 4.322023 2.413622 5.871289 6.831009 7.827647 3.854583 5.503088 4.486603 4.903978 2.435270 6.917448 1.386935 2.760584 0.000000 4.492540 7.967662 4.103478 4.734417 2.339216 5.980178 6.536720 8.040610 3.819032 4.857128 4.665478 4.908197 2.431057 6.288988 2.759265 1.382180 2.403513 0.000000 3.956370 6.713987 4.976533 5.036398 1.359108 6.477747 7.240333 8.527555 4.336087 5.679795 5.079662 5.378611 2.808038 7.146001 2.392784 2.390309 1.387454 1.386489 0.000000 4.720838 12.862504 3.719693 3.066662 8.701255 1.335696 2.185349 1.311193 3.270443 4.159295 2.497778 4.056498 4.654944 3.960204 5.218955 5.726172 6.584895 6.997153 7.364136 0.000000 6.474830 14.421875 4.046497 4.451133 9.712587 2.063464 1.307600 1.348630 4.246460 4.541680 3.449091 5.085076 5.678158 3.869233 6.576701 6.390200 7.886944 7.729140 8.392755 2.075259 0.000000 5.340250 4.489644 7.281748 7.034758 1.367804 8.688665 9.544144 10.685872 6.563723 7.829412 7.281441 7.313827 5.053698 9.327230 4.252959 4.735225 2.886930 3.569451 2.376458 9.460250 10.665203 0.000000 6.257182 3.987423 8.466459 8.223085 2.350790 9.675636 10.527549 11.704043 7.697849 9.112355 8.246778 8.609286 6.190707 10.596124 5.319610 5.877450 3.934532 4.675397 3.503683 10.463357 11.673086 1.386272 0.000000 5.236651 3.988872 7.386950 6.857890 2.412671 8.885146 9.824817 10.746467 6.650181 7.698486 7.546813 6.988101 5.229347 9.195502 4.356676 5.087015 3.143461 4.103779 2.962619 9.512186 10.853908 1.388796 2.410013 0.000000 6.984165 2.699959 9.594050 9.134717 3.625280 10.741750 11.671214 12.700992 8.758886 10.144571 9.332167 9.499733 7.281770 11.633172 6.283592 7.086748 4.921664 5.928370 4.698491 11.430464 12.770122 2.399336 1.385973 2.782761 0.000000 6.074640 2.699982 8.651048 7.919871 3.663814 10.026990 11.033999 11.815304 7.846775 8.891624 8.711268 8.053430 6.477423 10.368628 5.483171 6.442419 4.306606 5.486482 4.305604 10.557136 12.017902 2.397675 2.777791 1.385574 2.410644 0.000000 6.891198 1.731967 9.665211 8.988703 4.123393 10.890053 11.891345 12.740993 8.813352 10.035962 9.529084 9.242537 7.393918 11.520053 6.341458 7.317320 5.062636 6.255788 5.009195 11.461989 12.917638 2.757678 2.393383 2.396622 1.385406 1.386383 0.000000 5.663980 11.425182 2.060289 3.179184 6.771884 4.646405 4.837406 5.765921 3.054846 1.093193 4.358629 2.174162 3.600441 2.148282 4.770540 3.557429 5.663159 4.660992 5.605988 5.240703 5.489795 7.675303 8.991182 7.521708 10.030229 8.734396 9.906550 0.000000 4.064193 11.222477 2.656599 3.324503 6.205650 2.056778 2.529107 4.192823 2.157262 4.006125 1.088623 4.333086 2.731446 4.640064 3.550480 3.317233 4.605432 4.429840 4.973110 3.312248 3.756766 7.226262 8.109029 7.679182 9.284199 8.903600 9.629598 4.702141 0.000000 2.730591 10.573389 3.326698 2.689485 6.295954 2.067066 3.229652 3.939790 2.169270 4.333749 1.088592 4.042642 2.756556 5.010647 2.979554 3.907046 4.203227 4.915273 5.034000 2.722612 4.089258 7.044331 7.919212 7.299678 8.922328 8.367332 9.112564 5.191282 1.755751 0.000000 4.620605 11.233954 3.208352 2.044714 7.620450 4.289256 5.009766 4.821838 3.163039 2.202851 4.272274 1.089813 4.052772 2.647238 4.643497 4.868991 5.793914 5.967022 6.363622 4.163130 5.245330 8.180684 9.479599 7.733570 10.288665 8.699786 9.928332 2.833189 5.154075 4.684955 0.000000 3.972862 9.760256 2.876775 2.079542 5.980589 4.740527 5.513385 5.916603 2.714876 2.186337 4.176087 1.095692 2.925581 3.431298 3.478776 3.519410 4.397166 4.416568 4.789674 5.028586 6.118874 6.544674 7.881350 6.105091 8.716120 7.144839 8.382856 2.356829 4.864006 4.557867 1.773516 0.000000 6.846361 13.646977 2.649156 3.997567 8.759924 3.926673 3.515344 4.316570 3.840441 2.161058 4.409992 3.487103 5.029365 1.090347 6.287970 5.202622 7.421749 6.507613 7.508109 4.371638 3.759287 9.767509 11.003680 9.758084 12.116036 10.992977 12.101001 2.533745 4.697802 5.408836 3.719175 4.295122 0.000000 6.797243 13.366996 3.352207 3.840837 9.031390 4.709091 4.696454 4.829294 4.244890 2.144187 5.128195 2.894044 5.371970 1.090920 6.437364 5.719282 7.571055 6.951735 7.786197 4.783990 4.740756 9.859821 11.174399 9.600811 12.153106 10.719793 11.936954 2.439734 5.696705 5.952051 2.673470 3.633518 1.760495 0.000000 5.915799 13.258264 2.750650 3.000688 8.825421 3.092154 3.134916 3.088271 3.359176 2.169607 3.805309 2.744604 4.782274 1.091267 5.797646 5.413221 7.085510 6.762773 7.495288 3.060531 3.083200 9.677840 10.907010 9.549330 11.916994 10.682103 11.804162 3.066770 4.459795 4.595689 2.650602 3.792476 1.768288 1.764500 0.000000 4.874464 9.960433 2.345610 3.832642 4.457997 4.640537 4.903740 6.574133 2.709163 3.228484 3.625445 3.847805 2.140326 4.487995 3.357855 1.080661 3.841075 2.120359 3.360832 5.747203 6.069736 5.655241 6.782991 6.018442 8.024704 7.387066 8.276713 3.051883 3.352457 4.312824 4.919980 3.735129 4.518724 5.238057 5.048961 0.000000 2.752067 5.859687 5.795646 5.006157 2.696785 6.574797 7.623820 8.450678 4.713426 6.418011 5.220321 5.654795 3.405141 7.805917 2.139189 3.842111 1.081849 3.391415 2.156675 7.166792 8.625810 2.666356 3.508253 2.818126 4.285795 3.730177 4.365555 6.621784 5.399957 4.747597 6.444608 5.121300 8.372908 8.429456 7.898808 4.922628 0.000000 5.574505 8.268391 4.705609 5.640511 2.560203 6.762893 7.165262 8.815430 4.672078 5.415477 5.507317 5.666149 3.406912 6.800565 3.841353 2.143673 3.385273 1.082101 2.145449 7.847181 8.383433 3.853060 4.852851 4.495069 6.138111 5.859651 6.553280 5.042628 5.147259 5.855083 6.725104 5.151754 6.894258 7.423745 7.387515 2.442759 4.289701 0.000000 4.150846 12.323287 4.175983 2.905001 8.586379 2.126859 3.211867 2.138663 3.437115 4.490877 2.828847 4.004469 4.672749 4.471502 4.971539 5.902211 6.327612 7.089230 7.268199 1.078334 3.132777 9.205757 10.194689 9.155699 11.062854 10.102913 11.009244 5.571396 3.796384 2.696148 4.001574 4.884383 5.074149 5.179666 3.582510 6.098739 6.778186 8.023855 0.000000 7.542887 15.435763 4.789408 5.427845 10.592265 3.103516 2.088727 2.140333 5.185295 5.207034 4.435855 5.919654 6.602805 4.321258 7.574582 7.193399 8.862896 8.534275 9.287834 3.116900 1.079039 11.596485 12.604953 11.813978 13.734882 13.005266 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4885240 0.0622656 0.0608728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.416487 0.000000 3.991986 6.725875 5.002049 5.082465 1.375569 6.523419 7.309513 8.594600 4.356244 5.734362 5.111600 5.426164 2.819385 7.195408 2.400149 2.398698 1.392184 1.393825 0.000000 4.785411 12.588187 3.736312 3.068380 8.777279 1.345613 2.210027 1.325571 3.288767 4.155020 2.521557 4.065193 4.687616 3.913988 5.266400 5.763023 6.642580 7.041440 7.415799 0.000000 6.564770 14.166571 4.114121 4.515500 9.812783 2.095198 1.320806 1.362329 4.312580 4.604293 3.492910 5.161314 5.751351 3.893368 6.652309 6.468171 7.969234 7.806462 8.471339 2.102381 0.000000 5.275790 4.516265 7.360182 7.132627 1.393531 8.649759 9.527655 10.692948 6.587415 8.017122 7.214164 7.508574 5.066997 9.496685 4.216025 4.787398 2.824122 3.638303 2.390185 9.445904 10.672490 0.000000 5.648886 4.023728 8.073945 7.834400 2.401344 9.009764 9.879541 11.077887 7.204841 8.891915 7.565996 8.406559 5.732539 10.320507 4.797039 5.550783 3.470909 4.472506 3.250741 9.825240 11.042390 1.390048 0.000000 5.635354 4.023310 7.963631 7.489255 2.401528 9.357470 10.318227 11.292958 7.178557 8.405502 7.967442 7.722326 5.706639 9.904206 4.777224 5.529879 3.456447 4.457644 3.238211 10.025674 11.390878 1.390066 2.424992 0.000000 6.322128 2.729489 9.263930 8.794979 3.672666 10.029775 10.978359 12.027722 8.296914 10.031695 8.610663 9.408945 6.867157 11.454911 5.780848 6.828037 4.490231 5.797637 4.506763 10.744288 12.093275 2.403173 1.393112 2.799601 0.000000 6.309837 2.728981 9.167482 8.487934 3.672586 10.343914 11.375631 12.226459 8.273842 9.601785 8.966224 8.801057 6.845290 11.080071 5.764174 6.810804 4.478826 5.785945 4.497500 10.928202 12.412976 2.402976 2.799419 1.392935 2.431655 0.000000 6.611614 1.766229 9.739951 9.075377 4.142705 10.636790 11.662428 12.555546 8.762556 10.334383 9.240721 9.569272 7.339376 11.785432 6.187859 7.355521 4.895734 6.330667 4.992202 11.248158 12.723416 2.750037 2.399166 2.399200 1.391692 1.391744 0.000000 5.776369 11.968871 2.066910 3.203175 6.823860 4.666603 4.901639 5.779962 3.083097 1.092738 4.381922 2.180908 3.647229 2.164650 4.840060 3.577124 5.733502 4.694747 5.662823 5.234944 5.544634 7.919651 8.897733 8.261727 10.078670 9.520099 10.339289 0.000000 4.091662 10.785458 2.652970 3.339088 6.264084 2.065457 2.543327 4.224034 2.151802 4.019319 1.088378 4.351943 2.743945 4.623862 3.561258 3.349657 4.631419 4.461273 5.000239 3.337373 3.786466 7.119385 7.379939 8.025645 8.499932 9.067541 9.262433 4.708625 0.000000 2.739947 10.088500 3.342342 2.697083 6.361688 2.075927 3.254942 3.975234 2.166759 4.355522 1.088169 4.066519 2.767456 5.003082 2.991128 3.939628 4.233207 4.952402 5.067706 2.749465 4.126530 6.935605 7.167317 7.664239 8.091290 8.535593 8.713406 5.211547 1.772560 0.000000 4.730949 11.709873 3.234977 2.051897 7.664865 4.317954 5.089270 4.852751 3.189810 2.208091 4.298510 1.089315 4.084438 2.667805 4.707285 4.877420 5.855512 5.990112 6.409041 4.163150 5.321231 8.389151 9.297360 8.494552 10.227547 9.501391 10.303393 2.844026 5.169558 4.701275 0.000000 4.074506 10.316397 2.876915 2.084236 6.001659 4.758297 5.578582 5.947055 2.716792 2.190972 4.184814 1.095121 2.932442 3.455110 3.526586 3.495158 4.442329 4.413084 4.815174 5.030440 6.184661 6.776620 7.784990 6.870005 8.765961 7.961974 8.826518 2.369076 4.859531 4.560908 1.788273 0.000000 6.927960 13.922061 2.650414 4.007843 8.798386 3.924079 3.554476 4.308312 3.854841 2.156991 4.411558 3.495643 5.056747 1.092573 6.330028 5.216636 7.465886 6.527783 7.541754 4.344553 3.793437 9.903109 10.687622 10.415831 11.887912 11.643297 12.309211 2.527360 4.680510 5.406557 3.738077 4.304597 0.000000 6.890485 13.883492 3.374196 3.837326 9.104082 4.685383 4.721942 4.771104 4.265453 2.151431 5.124806 2.898734 5.417734 1.094275 6.502633 5.757902 7.644383 7.006588 7.855928 4.711581 4.743692 10.096922 11.008762 10.382090 12.115075 11.546805 12.344252 2.478063 5.684140 5.938340 2.674400 3.667871 1.773997 0.000000 5.961257 13.430327 2.726230 2.975178 8.840113 3.025630 3.119528 3.036917 3.330992 2.160889 3.749001 2.753024 4.771026 1.092895 5.806236 5.394701 7.099112 6.755019 7.500259 2.973066 3.076181 9.764391 10.493183 10.194571 11.571417 11.300388 11.927227 3.071888 4.388178 4.535244 2.686895 3.806509 1.775697 1.777792 0.000000 4.914100 10.090962 2.315730 3.820670 4.487286 4.665623 4.968354 6.603207 2.693190 3.210452 3.644200 3.813682 2.137641 4.476257 3.362132 1.081687 3.855921 2.135631 3.377662 5.757215 6.129777 5.736620 6.502986 6.481418 7.816650 7.798465 8.367554 3.024321 3.377568 4.331868 4.886972 3.669562 4.502638 5.242316 4.998672 0.000000 2.774928 5.561832 5.838138 5.066851 2.713625 6.629577 7.698434 8.534935 4.744151 6.488106 5.258636 5.725398 3.418934 7.868106 2.148926 3.855139 1.080983 3.401496 2.157720 7.236500 8.714455 2.529370 2.996930 2.989131 3.755280 3.748847 4.059455 6.694077 5.433399 4.786759 6.513603 5.173535 8.421132 8.504946 7.919533 4.936823 0.000000 5.622198 8.462988 4.722099 5.676102 2.554972 6.817450 7.247952 8.882068 4.693391 5.452085 5.550978 5.687283 3.425508 6.840329 3.854322 2.156415 3.393705 1.083246 2.145858 7.897519 8.469901 3.946767 4.788049 4.777513 6.145313 6.136890 6.696772 5.074556 5.190523 5.900957 6.744848 5.143037 6.920330 7.486021 7.386828 2.477254 4.292559 0.000000 4.209641 12.054398 4.161527 2.861235 8.650399 2.131333 3.235942 2.154696 3.426060 4.443726 2.844790 3.964725 4.681569 4.387044 5.006645 5.913574 6.375733 7.113683 7.306413 1.078169 3.160033 9.187325 9.570199 9.660049 10.388706 10.471591 10.799411 5.525351 3.822174 2.728164 3.946485 4.842975 5.014080 5.061861 3.466322 6.078208 6.844578 8.051453 0.000000 7.634109 15.185806 4.868351 5.500614 10.695121 3.136245 2.101393 2.155366 5.258538 5.286080 4.480773 6.008594 6.682456 4.371552 7.653088 7.279719 8.947357 8.617961 9.370114 3.144550 1.079460 11.608546 11.976121 12.357191 13.058836 13.409939 13.720728 6.137853 4.635041 5.157338 6.125180 7.042130 4.060056 5.131705 3.646944 6.828662 9.725060 9.203134 4.173880 0.000000 5.740576 4.887949 7.862994 7.824908 2.623945 8.670020 9.447257 10.784628 7.035227 8.824940 7.232090 8.483724 5.609604 10.201773 4.809493 5.365252 3.612243 4.338192 3.302979 9.573891 10.650022 2.145223 1.083341 3.400132 2.158670 3.882617 3.389531 8.865990 6.909670 6.863947 9.427050 7.966699 10.478600 10.968934 10.352511 6.251612 3.340556 4.608432 9.412930 11.543020 0.000000 5.717511 4.887186 7.662161 7.203748 2.624530 9.298338 10.242625 11.172185 6.988089 7.938821 7.957741 7.244762 5.563241 9.445235 4.775018 5.327422 3.588141 4.311480 3.281587 9.934646 11.280200 2.145436 3.400265 1.083361 3.882824 2.158399 3.389486 7.702904 8.082208 7.754978 7.977866 6.307798 9.983903 9.830950 9.811810 6.212335 3.328634 4.589387 9.574162 12.232420 4.283603 0.000000 6.885638 2.868762 9.940207 9.480249 4.551536 10.487107 11.416005 12.476148 8.935411 10.795794 9.087983 10.198068 7.555914 12.180472 6.464342 7.557707 5.253015 6.572937 5.326162 11.205049 12.530012 3.388801 2.154083 3.882230 1.082653 3.410626 2.154833 10.898704 8.922539 8.507902 11.020360 9.622318 12.584702 12.891439 12.240531 8.531741 4.510076 6.915272 10.858201 13.484154 2.495913 4.965472 0.000000 6.866210 2.867635 9.781172 8.972022 4.551506 11.014176 12.084950 12.813858 8.897948 10.081014 9.677602 9.188458 7.521150 11.551279 6.438400 7.530467 5.236146 6.554915 5.312536 11.515924 13.071863 3.388596 3.881992 2.153893 3.410478 1.082599 2.154698 9.971164 9.862008 9.244542 9.803866 8.294929 12.173860 11.933739 11.784594 8.502551 4.501010 6.902163 10.998710 14.081042 4.965211 2.495544 4.301508 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4533579 0.0632805 0.0605267 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 2679.5302624440 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 -0.0519637873 PCM SMD-Coulomb. Total charges None 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 2687.2489684783 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 -0.0526490265 PCM SMD-Coulomb. Total charges None 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 2685.2965873462 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 -0.0523958740 PCM SMD-Coulomb. Total charges None 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 2685.7970945045 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 -0.0524063946 PCM SMD-Coulomb. Total charges None 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 2686.9046417183 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 -0.0525092515 PCM SMD-Coulomb. Total charges None 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 2686.7251340833 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 -0.0524564033 PCM SMD-Coulomb. Total charges None 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 2686.9402667738 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 -0.0525016755 PCM SMD-Coulomb. Total charges None 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 2686.9073316695 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 -0.0524945879 PCM SMD-Coulomb. Total charges None 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 2686.8357242376 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 -0.0524910002 PCM SMD-Coulomb. Total charges None 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 2686.9302968981 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 -0.0524921793 PCM SMD-Coulomb. Total charges None 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 2687.1248277425 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 -0.0524935032 PCM SMD-Coulomb. Total charges None 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 2686.9843167751 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 -0.0524897582 PCM SMD-Coulomb. Total charges None 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 2687.3354950491 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 -0.0524837772 PCM SMD-Coulomb. Total charges None 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 2687.6965565967 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 -0.0524756931 PCM SMD-Coulomb. Total charges None 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 2691.7197603543 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 -0.0526887269 PCM SMD-Coulomb. Total charges None 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 2689.1679604513 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 -0.0525305381 PCM SMD-Coulomb. Total charges None 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 2688.0667341788 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 -0.0524961794 PCM SMD-Coulomb. Total charges None 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 2688.6642839943 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 -0.0525122081 PCM SMD-Coulomb. Total charges None 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 2682.1911100633 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 -0.0519985640 PCM SMD-Coulomb. Total charges None 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 2693.8367269345 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 -0.0525271784 PCM SMD-Coulomb. Total charges None 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 2699.5439896683 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 -0.0529942422 PCM SMD-Coulomb. Total charges None 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 2687.6330798026 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 -0.0524979931 PCM SMD-Coulomb. Total charges None 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 2693.9925754291 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 -0.0525946080 PCM SMD-Coulomb. Total charges None 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 2693.9392790748 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 -0.0524625441 PCM SMD-Coulomb. Total charges None 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 2687.9373081399 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 -0.0523506162 PCM SMD-Coulomb. Total charges None 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 2687.6333874421 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 -0.0524950357 PCM SMD-Coulomb. Total charges None 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 2686.6961799561 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 -0.0524148314 PCM SMD-Coulomb. Total charges None 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 2687.3853656172 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 -0.0524755093 PCM SMD-Coulomb. Total charges None 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 2687.5515555394 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 -0.0524887211 PCM SMD-Coulomb. Total charges None 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 2689.0859524739 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 -0.0524976066 PCM SMD-Coulomb. Total charges None 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 2689.3111081180 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 -0.0523790584 PCM SMD-Coulomb. Total charges None 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 2675.1148424008 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 -0.0522188895 PCM SMD-Coulomb. Total charges None 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 2682.2576665522 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 -0.0523454315 PCM SMD-Coulomb. Total charges None 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 2687.5462322262 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 -0.0524886018 PCM SMD-Coulomb. Total charges None 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 2690.9805427715 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 -0.0525644027 PCM SMD-Coulomb. Total charges None 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 2688.5179418540 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 -0.0525061952 PCM SMD-Coulomb. Total charges None 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 2687.9185942185 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 -0.0524950393 PCM SMD-Coulomb. Total charges None 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 2686.8567173332 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 -0.0524060626 PCM SMD-Coulomb. Total charges None 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 2690.7619188406 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 -0.0525314880 PCM SMD-Coulomb. Total charges None 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 2688.4123825105 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 -0.0524580433 PCM SMD-Coulomb. Total charges None 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 2688.3706520273 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 -0.0523982568 PCM SMD-Coulomb. Total charges None 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 2689.5156380548 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 -0.0524681813 PCM SMD-Coulomb. Total charges None 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 2689.6093947405 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 -0.0524894957 PCM SMD-Coulomb. Total charges None 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 2688.7807382837 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 -0.0524753881 PCM SMD-Coulomb. Total charges None 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 2687.8948731722 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 -0.0524724713 PCM SMD-Coulomb. Total charges None 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 2689.6490757190 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 -0.0524946328 PCM SMD-Coulomb. Total charges None 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 2686.9922132298 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 -0.0524821781 PCM SMD-Coulomb. Total charges None 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 2689.0042809292 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 -0.0524810495 PCM SMD-Coulomb. Total charges None 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 2688.2766124833 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 -0.0524824807 PCM SMD-Coulomb. Total charges None 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 2689.2197923338 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 -0.0524841465 PCM SMD-Coulomb. Total charges None 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 2689.5709973505 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 -0.0524888100 PCM SMD-Coulomb. Total charges None 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 2688.6299978544 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 -0.0524900469 PCM SMD-Coulomb. Total charges None 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 2691.3225129019 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 -0.0525648954 PCM SMD-Coulomb. Total charges None 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 2689.6856108656 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 -0.0525055893 PCM SMD-Coulomb. Total charges None 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 2689.3516523738 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 -0.0524883742 PCM SMD-Coulomb. Total charges None 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 2689.5460747909 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 -0.0524886998 PCM SMD-Coulomb. Total charges None 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 2685.4112124848 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 -0.0521737519 PCM SMD-Coulomb. Total charges None 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 2694.3415640387 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 -0.0524256576 PCM SMD-Coulomb. Total charges None 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 2697.7630588266 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 -0.0527253514 PCM SMD-Coulomb. Total charges None 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 2689.6144118110 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 -0.0524902977 PCM SMD-Coulomb. Total charges None 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 2689.7777148476 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 -0.0527865563 PCM SMD-Coulomb. Total charges None 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 2688.9478648433 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 -0.0524467293 PCM SMD-Coulomb. Total charges None 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 2688.7852036612 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 -0.0524560853 PCM SMD-Coulomb. Total charges None 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 2689.6353553407 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 -0.0524224316 PCM SMD-Coulomb. Total charges None 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 2689.1439455111 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 -0.0524575944 PCM SMD-Coulomb. Total charges None 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 2690.1523840953 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 -0.0523875416 PCM SMD-Coulomb. Total charges None 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 2689.0064341571 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 -0.0524504141 PCM SMD-Coulomb. Total charges None 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 2689.0410381915 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 -0.0524518393 PCM SMD-Coulomb. Total charges None 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 2689.3791837905 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 -0.0524464242 PCM SMD-Coulomb. Total charges None 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 2689.3459323033 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 -0.0524477627 PCM SMD-Coulomb. Total charges None 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 2689.1001091569 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 -0.0524508042 PCM SMD-Coulomb. Total charges None 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 2688.8106048174 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 -0.0524491250 PCM SMD-Coulomb. Total charges None 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 2689.0142089392 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 -0.0524472862 PCM SMD-Coulomb. Total charges None 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 2690.4439553274 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 -0.0524787957 PCM SMD-Coulomb. Total charges None 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 2689.2582266566 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 -0.0524570010 PCM SMD-Coulomb. Total charges None 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 2688.9699712766 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 -0.0524519058 PCM SMD-Coulomb. Total charges None 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 2689.0800556719 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 -0.0524481211 PCM SMD-Coulomb. Total charges None 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 2689.7737000446 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 -0.0524910335 PCM SMD-Coulomb. Total charges None 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 2690.4236138206 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 -0.0525111467 PCM SMD-Coulomb. Total charges None 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 2689.2680432804 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 -0.0524621017 PCM SMD-Coulomb. Total charges None 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 2688.9160376138 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 -0.0524511372 PCM SMD-Coulomb. Total charges None 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 2690.3799752974 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 -0.0525068043 PCM SMD-Coulomb. Total charges None 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 2685.7025052096 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 -0.0519445424 PCM SMD-Coulomb. Total charges None 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 2690.6091110442 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 -0.0525258221 PCM SMD-Coulomb. Total charges None 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 2689.2544368127 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 -0.0524626318 PCM SMD-Coulomb. Total charges None 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 2690.3080875543 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 -0.0524285824 PCM SMD-Coulomb. Total charges None 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 2685.9081845873 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 -0.0525350324 PCM SMD-Coulomb. Total charges None 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 2689.4522885696 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 -0.0524990990 PCM SMD-Coulomb. Total charges None 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 2689.0029298814 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 -0.0524545277 PCM SMD-Coulomb. Total charges None 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 2688.7357791177 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 -0.0524626950 PCM SMD-Coulomb. Total charges None 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 2706.3320755374 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 -0.0531562888 PCM SMD-Coulomb. Total charges None 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 2691.2394266829 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 -0.0521864118 PCM SMD-Coulomb. Total charges None 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 2690.9277647295 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 -0.0523456591 PCM SMD-Coulomb. Total charges None 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 2688.9780803960 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 -0.0524513226 PCM SMD-Coulomb. Total charges None 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 2693.0444339965 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 -0.0526474926 PCM SMD-Coulomb. Total charges None 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 2690.2106998594 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 -0.0524229280 PCM SMD-Coulomb. Total charges None 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 2690.2634864038 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 -0.0524930271 PCM SMD-Coulomb. Total charges None 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 2689.3945372571 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 -0.0524497630 PCM SMD-Coulomb. Total charges None 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 2689.0977545563 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 -0.0524508596 PCM SMD-Coulomb. Total charges None 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 2689.0252706331 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 -0.0524511386 PCM SMD-Coulomb. Total charges None 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 2688.4255203583 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 -0.0524467435 PCM SMD-Coulomb. Total charges None 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 2716.3825112272 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 -0.0535304194 PCM SMD-Coulomb. Total charges None 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 2688.8416640651 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 -0.0524668857 PCM SMD-Coulomb. Total charges None 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 2689.0718923623 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 -0.0524602745 PCM SMD-Coulomb. Total charges None 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 2689.8999312197 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 -0.0526182132 PCM SMD-Coulomb. Total charges None 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 2688.8803414127 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 -0.0520485235 PCM SMD-Coulomb. Total charges None 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 2688.1627336608 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 -0.0521343874 PCM SMD-Coulomb. Total charges None 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 2688.9696095653 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 -0.0524514613 PCM SMD-Coulomb. Total charges None 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 2689.1943041961 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 -0.0524657415 PCM SMD-Coulomb. Total charges None 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 2689.1419023541 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 -0.0524585413 PCM SMD-Coulomb. Total charges None 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 2687.4850833616 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 -0.0523735232 PCM SMD-Coulomb. Total charges None 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 2688.5349033675 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 -0.0524275106 PCM SMD-Coulomb. Total charges None 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 2688.9093667957 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 -0.0524467147 PCM SMD-Coulomb. Total charges None 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 2689.0096084427 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 -0.0524518221 PCM SMD-Coulomb. Total charges None 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 2688.9752549498 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 -0.0524500733 PCM SMD-Coulomb. Total charges None 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 2688.9925775372 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 -0.0524509554 PCM SMD-Coulomb. Total charges None 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 2688.9970392379 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 -0.0524511825 PCM SMD-Coulomb. Total charges None 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 2688.9934186536 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 -0.0524509982 PCM SMD-Coulomb. Total charges None 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 2693.3090419170 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 -0.0525772812 PCM SMD-Coulomb. Total charges None 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 2689.4923435279 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 -0.0524997203 PCM SMD-Coulomb. Total charges None 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 2689.1867576687 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 -0.0524699187 PCM SMD-Coulomb. Total charges None 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 2689.5014721459 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 -0.0525079959 PCM SMD-Coulomb. Total charges None 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 2689.8140207376 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 -0.0524740633 PCM SMD-Coulomb. Total charges None 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 2689.5017202163 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 -0.0524837487 PCM SMD-Coulomb. Total charges None 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 2692.4291023996 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 -0.0529509008 PCM SMD-Coulomb. Total charges None 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 2689.1910338596 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 -0.0524615024 PCM SMD-Coulomb. Total charges None 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 2689.7328578593 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 -0.0524724093 PCM SMD-Coulomb. Total charges None 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 2689.2838947035 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 -0.0525298797 PCM SMD-Coulomb. Total charges None 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 2689.4643203402 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 -0.0525107933 PCM SMD-Coulomb. Total charges None 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 2689.4059483193 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 -0.0524839070 PCM SMD-Coulomb. Total charges None 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 2689.5738098038 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 -0.0524861308 PCM SMD-Coulomb. Total charges None 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 2689.4978046100 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 -0.0524991635 PCM SMD-Coulomb. Total charges None 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 2689.4302020859 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 -0.0524854679 PCM SMD-Coulomb. Total charges None 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 2689.4715963724 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 -0.0524878343 PCM SMD-Coulomb. Total charges None 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 2689.4828927473 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 -0.0525021141 PCM SMD-Coulomb. Total charges None 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 2689.4712542691 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 -0.0524870716 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= 1.06D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.69D-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 -2044.37849948258 -2044.63062881440 -0.252129331822 -2044.93621747367 -0.305588659268 -2044.95695642703 -0.020738953363 -2044.96918613921 -0.012229712177 -2044.96960994866 -0.000423809448 -2044.96967470097 -0.000064752308 -2044.96967746845 -0.000002767483 -2044.96967775607 -0.000000287620 -2044.96967780070 -0.000000044630 -2044.96967780347 -0.000000002771 -2044.96967780383 -0.000000000357 -2044.96967780403 -0.000000000196 -2044.96967780396 0.000000000069 -2044.96967780424 -0.000000000288 -2044.96967780 15 2.039016123320e+03 -1.022441733254e+04 3.432360692621e+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. -1.34757421e+00 1.03123751e+00 7.04796986e-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 -0.000831448 -0.003624726 0.015694013 -0.012066851 0.005448092 0.007702387 0.005501306 -0.005362836 -0.013139931 0.001660993 -0.000815870 0.015609747 -0.002304288 -0.002697515 -0.011994087 -0.011860548 0.002063139 0.003571823 0.002418581 -0.004546454 -0.018246941 0.011925941 -0.000529160 0.009414680 -0.010770322 -0.009217516 -0.003519048 0.005643340 0.010046424 -0.000380328 -0.007000589 -0.004955917 -0.000745646 0.002653482 0.013365903 0.001187095 -0.000143988 -0.000085256 -0.001031467 0.004819060 -0.000137981 0.000657889 -0.001362217 0.000970122 -0.006436712 0.003037240 0.000663464 -0.004565851 -0.003976983 -0.000776076 0.003168377 0.000667134 0.000302873 -0.004620540 0.007119207 -0.000146012 0.002613670 -0.009457820 0.003862309 0.013031750 0.016953664 -0.004506578 -0.004368384 -0.005820160 0.001801222 0.004539147 -0.001408318 -0.003445527 -0.002969312 0.003654120 0.003763400 0.000657868 -0.004205264 -0.003075698 -0.000899743 0.001584932 0.004098884 0.002602372 0.006042948 -0.002748851 -0.003925314 -0.001127472 -0.000562618 -0.000813577 0.000640107 0.001646532 -0.001306060 0.000339477 0.001535740 0.000877410 0.000539091 -0.001166171 0.000375805 -0.001631126 -0.001256020 -0.000612208 -0.000580570 -0.001032149 -0.001947001 0.000409675 0.002555877 0.000540011 -0.001489733 -0.001793619 0.001112134 0.002053463 -0.000156689 0.000891454 -0.000468668 0.000601970 -0.000807381 -0.001557007 0.000345304 -0.000507688 -0.000751194 0.000588016 -0.000667057 0.000466226 -0.000070668 -0.000337530 0.001370625 -0.000631690 -0.000711707 0.001137094 -0.001223065 -0.000814793 -0.001262788 -0.000019461 0.000363730 -0.000560353 0.000924851 0.000756946 0.018246941 0.005200578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97346461635 -2044.97497810287 -0.001513486520 -2044.97498177378 -0.000003670916 -2044.97499252984 -0.000010756058 -2044.97499277866 -0.000000248823 -2044.97499294656 -0.000000167896 -2044.97499295690 -0.000000010338 -2044.97499295799 -0.000000001091 -2044.97499295781 0.000000000183 -2044.97499295788 -0.000000000070 -2044.97499295823 -0.000000000356 -2044.97499296 11 2.038183411831e+03 -1.018671247309e+04 3.414139236229e+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) PT1755832.900S Tue Jul 20 18:51:59 2021 -1.37791851e+00 1.44401260e+00 5.99435281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.974993 4.498E-9 3.356E-6 -14.1205734,11.3740875,2.7464859,20.2839894,-4.2975855,1.6168616 C01 [X(C19H17Cl2N3O3)] -0.9841381 1.6279955 -0.8510331 0.000001840 0.000005826 0.000001820 -0.000000376 0.000007090 0.000002129 -0.000002685 -0.000007543 0.000000874 0.000001034 0.000002071 -0.000003542 -0.000000621 -0.000004863 0.000001359 0.000000602 0.000004336 0.000003886 0.000002823 -0.000002304 0.000009561 0.000000357 0.000005143 0.000003964 -0.000000310 0.000000769 0.000005270 0.000003209 0.000001011 -0.000002236 -0.000001783 -0.000003424 0.000002129 -0.000000544 0.000000277 -0.000004028 0.000000339 0.000001167 0.000000070 -0.000002220 -0.000003647 -0.000004612 -0.000001475 -0.000000049 -0.000000462 0.000001782 -0.000002161 -0.000000846 -0.000001928 0.000003381 -0.000000818 -0.000005631 -0.000003834 -0.000001018 0.000004380 -0.000003801 -0.000001303 -0.000001170 0.000000780 0.000003017 0.000000029 -0.000001458 0.000000267 -0.000003081 0.000006182 -0.000000668 -0.000002616 -0.000004500 0.000004465 0.000007619 -0.000000905 -0.000005803 0.000003436 -0.000001628 0.000002600 -0.000001952 0.000001300 -0.000003011 0.000001002 0.000006514 0.000000636 -0.000000311 -0.000004246 -0.000005609 -0.000001196 -0.000002119 0.000006612 0.000000333 0.000004919 0.000001421 0.000001088 0.000003238 -0.000006324 0.000001723 0.000002049 -0.000006427 -0.000000265 -0.000004181 -0.000004285 -0.000000519 -0.000001526 -0.000006428 0.000000266 -0.000002352 -0.000001077 -0.000002224 -0.000006561 -0.000001034 0.000000946 0.000002483 0.000001021 -0.000000697 -0.000006729 -0.000001009 0.000001486 0.000005738 0.000002298 -0.000001118 -0.000001070 0.000005650 -0.000002110 -0.000000961 0.000005166 0.000000025 -0.000000355 -0.000004034 -0.000000166 0.000002151 0.000004068 0.000000682 0.000003796 -0.000003706 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-CIBELES2-329 PAULAPLA Optimization difenoconazole_RS CONF64 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_RS CONF64 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_RS/octanol/CONF64/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 1.7709 1.7662 1.4184 1.4535 1.4155 1.4356 1.3756 1.3935 1.3602 1.452 1.3456 1.3208 1.3256 1.3623 1.5379 1.5378 1.5328 1.5177 1.0927 1.0884 1.0882 1.0893 1.0951 1.399 1.4017 1.0926 1.0943 1.0929 1.3935 1.3862 1.0817 1.3922 1.081 1.3938 1.0832 1.0782 1.0795 1.39 1.3901 1.3931 1.0833 1.3929 1.0834 1.3917 1.0827 1.3917 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 -16.6582 -133.7807 104.7804 -5.7758 116.0292 -123.1815 33.8472 150.3935 -86.6804 -36.7732 -157.2736 82.7334 0.6777 -179.4584 -92.2538 90.6263 177.1244 0.4103 -96.9595 22.9213 141.1124 79.0755 -161.0437 -42.8525 -0.417 179.5192 -176.8403 3.0959 -0.2817 179.5488 0.2263 -179.7064 0.0433 -179.784 57.2954 -62.0604 178.5119 -57.5315 -176.8873 63.685 178.7221 59.3664 -60.0614 -168.4265 12.5073 -50.7525 130.1813 71.4252 -107.6409 25.5617 142.0593 -92.7437 -92.8696 23.628 148.8251 140.4202 -103.0821 22.1149 55.6677 175.1921 -64.7063 170.0756 -70.3999 49.7016 -63.0941 56.4303 176.5318 0.1255 -179.8206 179.2148 -0.7314 179.7622 -0.4781 0.6255 -179.6148 -179.6034 0.3976 0.3461 -179.6529 -0.137 179.7866 -179.8942 0.0294 -179.9604 0.1808 0.0385 -179.8202 179.8497 -0.282 -0.0752 179.7931 -177.1503 2.8865 -0.0957 179.9411 177.1528 -2.8638 0.0986 -179.9179 -0.0281 179.9065 179.9347 -0.1307 0.0224 -179.8694 -179.9609 0.1473 179.9904 0.1509 0.0559 -179.7836 -179.9876 -0.1481 -0.096 179.7435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00235 0.00324 0.00408 0.00678 0.00762 0.00911 0.01212 0.01332 0.01475 0.01661 0.01725 0.01773 0.01810 0.01841 0.02060 0.02136 0.02327 0.02354 0.02380 0.02565 0.02634 0.02699 0.02766 0.02965 0.03002 0.03044 0.03572 0.03629 0.03733 0.04210 0.04392 0.04411 0.04473 0.05074 0.05114 0.05642 0.05861 0.06100 0.06874 0.07310 0.08409 0.09222 0.09372 0.10396 0.10424 0.10688 0.10843 0.10947 0.11054 0.11542 0.11550 0.11646 0.11741 0.12076 0.12087 0.12263 0.12425 0.14521 0.14731 0.15416 0.15623 0.16126 0.17368 0.17378 0.17678 0.17960 0.19276 0.19435 0.19718 0.20582 0.20992 0.21561 0.21707 0.23028 0.23483 0.23857 0.24284 0.24814 0.25037 0.25108 0.25603 0.27698 0.29306 0.29398 0.29780 0.29913 0.31350 0.31609 0.32979 0.33305 0.33459 0.33538 0.33977 0.34211 0.34630 0.34652 0.35156 0.35520 0.35907 0.35913 0.36119 0.36165 0.36202 0.36394 0.36568 0.36887 0.37022 0.37390 0.38165 0.40411 0.40761 0.41318 0.42183 0.42985 0.44365 0.44554 0.45629 0.46613 0.46714 0.48619 0.49898 0.51014 0.51446 0.52330 0.55782 Angle between quadratic step and forces= 70.24 degrees. 1 2 0.00008338 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.34655 3.33769 2.68032 2.74677 2.67495 2.71284 2.59945 2.63339 2.57034 2.74393 2.54284 2.49596 2.50497 2.57443 2.90622 2.90606 2.89655 2.86797 2.06498 2.05674 2.05634 2.05851 2.06948 2.64364 2.64879 2.06466 2.06788 2.06527 2.63326 2.61946 2.04409 2.63085 2.04276 2.63395 2.04704 2.03744 2.03988 2.62681 2.62684 2.63260 2.04722 2.63226 2.04726 2.62992 2.04592 2.63001 2.04582 1.91284 1.84454 2.08298 2.12500 1.91159 2.24490 1.79398 1.79612 1.84570 1.89262 1.93014 1.90751 1.95463 1.93048 1.78972 1.91112 1.87955 1.99594 1.94127 1.93722 1.95772 1.88378 1.89845 1.89945 1.92013 1.90336 1.79795 1.88372 1.92273 1.98358 1.95285 1.91808 2.16772 2.08136 2.03399 1.92672 1.91727 1.93180 1.89244 1.89686 1.89798 2.13156 2.01433 2.13730 2.13662 2.06366 2.08290 2.07688 2.09490 2.11141 2.08174 2.11518 2.08626 2.15265 2.03077 2.09977 1.92304 2.14230 2.21785 2.00001 2.12724 2.15593 2.08110 2.08134 2.11962 2.08421 2.09065 2.10832 2.08413 2.09095 2.10811 2.07651 2.10165 2.10502 2.07672 2.10168 2.10479 2.07936 2.07866 2.12517 -0.29074 -2.33491 1.82876 -0.10081 2.02509 -2.14992 0.59075 2.62486 -1.51286 -0.64181 -2.74494 1.44397 0.01183 -3.13214 -1.61013 1.58173 3.09140 0.00716 -1.69226 0.40005 2.46288 1.38013 -2.81074 -0.74792 -0.00728 3.13320 -3.08645 0.05403 -0.00492 3.13372 0.00395 -3.13647 0.00076 -3.13782 0.99999 -1.08316 3.11562 -1.00411 -3.08727 1.11151 3.11929 1.03614 -1.04827 -2.93960 0.21829 -0.88580 2.27209 1.24661 -1.87869 0.44614 2.47940 -1.61868 -1.62088 0.41239 2.59749 2.45080 -1.79912 0.38598 0.97159 3.05768 -1.12934 2.96838 -1.22871 0.86746 -1.10120 0.98489 3.08106 0.00219 -3.13846 3.12789 -0.01276 3.13744 -0.00834 0.01092 -3.13487 -3.13467 0.00694 0.00604 -3.13553 -0.00239 3.13787 -3.13975 0.00051 -3.14090 0.00316 0.00067 -3.13846 3.13897 -0.00492 -0.00131 3.13798 -3.09186 0.05038 -0.00167 3.14056 3.09190 -0.04998 0.00172 -3.14016 -0.00049 3.13996 3.14045 -0.00228 0.00039 -3.13931 -3.14091 0.00257 3.14142 0.00263 0.00098 -3.13782 -3.14138 -0.00258 -0.00168 3.13712 0.00000 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0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00004 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00010 -0.00011 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00008 0.00007 0.00008 0.00008 0.00007 0.00007 0.00009 0.00008 0.00008 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00004 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00010 -0.00011 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00008 0.00007 0.00008 0.00008 0.00007 0.00007 0.00009 0.00008 0.00008 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 3.34655 3.33770 2.68032 2.74678 2.67494 2.71284 2.59945 2.63339 2.57035 2.74394 2.54284 2.49595 2.50497 2.57443 2.90623 2.90606 2.89655 2.86796 2.06498 2.05673 2.05633 2.05851 2.06948 2.64364 2.64879 2.06467 2.06788 2.06528 2.63326 2.61946 2.04409 2.63084 2.04276 2.63394 2.04704 2.03744 2.03988 2.62682 2.62683 2.63259 2.04722 2.63228 2.04725 2.62993 2.04592 2.63001 2.04582 1.91284 1.84454 2.08300 2.12500 1.91159 2.24491 1.79399 1.79612 1.84570 1.89260 1.93013 1.90752 1.95463 1.93051 1.78972 1.91110 1.87955 1.99596 1.94127 1.93722 1.95770 1.88378 1.89846 1.89947 1.92011 1.90336 1.79796 1.88372 1.92275 1.98358 1.95284 1.91807 2.16772 2.08136 2.03399 1.92672 1.91726 1.93181 1.89244 1.89687 1.89798 2.13155 2.01433 2.13731 2.13661 2.06367 2.08290 2.07687 2.09490 2.11142 2.08174 2.11517 2.08627 2.15264 2.03077 2.09977 1.92305 2.14230 2.21784 2.00001 2.12725 2.15593 2.08108 2.08135 2.11963 2.08422 2.09065 2.10832 2.08412 2.09096 2.10810 2.07651 2.10165 2.10503 2.07672 2.10168 2.10478 2.07936 2.07865 2.12517 -0.29076 -2.33493 1.82874 -0.10078 2.02513 -2.14989 0.59075 2.62484 -1.51285 -0.64180 -2.74493 1.44398 0.01186 -3.13212 -1.61023 1.58162 3.09140 0.00715 -1.69228 0.40004 2.46287 1.38012 -2.81074 -0.74791 -0.00726 3.13320 -3.08644 0.05402 -0.00491 3.13372 0.00393 -3.13646 0.00076 -3.13782 0.99998 -1.08318 3.11560 -1.00412 -3.08728 1.11150 3.11926 1.03611 -1.04829 -2.93964 0.21825 -0.88585 2.27204 1.24658 -1.87872 0.44611 2.47939 -1.61872 -1.62089 0.41238 2.59746 2.45077 -1.79914 0.38594 0.97167 3.05775 -1.12926 2.96846 -1.22864 0.86753 -1.10111 0.98497 3.08115 0.00222 -3.13846 3.12792 -0.01275 3.13743 -0.00833 0.01090 -3.13486 -3.13468 0.00691 0.00605 -3.13554 -0.00239 3.13787 -3.13978 0.00049 -3.14094 0.00313 0.00066 -3.13847 3.13900 -0.00490 -0.00129 3.13800 -3.09184 0.05037 -0.00164 3.14057 3.09187 -0.05000 0.00168 -3.14019 -0.00049 3.13993 3.14048 -0.00229 0.00041 -3.13931 -3.14090 0.00257 3.14141 0.00261 0.00099 -3.13780 -3.14137 -0.00257 -0.00166 3.13714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000443 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.277219e-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 1.7709 1.7662 1.4184 1.4535 1.4155 1.4356 1.3756 1.3935 1.3602 1.452 1.3456 1.3208 1.3256 1.3623 1.5379 1.5378 1.5328 1.5177 1.0927 1.0884 1.0882 1.0893 1.0951 1.399 1.4017 1.0926 1.0943 1.0929 1.3935 1.3862 1.0817 1.3922 1.081 1.3938 1.0832 1.0782 1.0795 1.39 1.3901 1.3931 1.0833 1.3929 1.0834 1.3917 1.0827 1.3917 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 26 109.5979 105.6845 119.3458 121.7535 109.5263 128.6235 102.7876 102.9099 105.7507 108.4393 110.5886 109.2924 111.9921 110.6084 102.5435 109.4991 107.6904 114.3589 111.2268 110.9944 112.1688 107.9326 108.7731 108.8307 110.0152 109.0544 103.0152 107.9292 110.1645 113.6508 111.89 109.8981 124.2014 119.2533 116.5391 110.3931 109.8515 110.6843 108.4289 108.6822 108.7462 122.1292 115.4123 122.4585 122.4191 118.239 119.3415 118.9963 120.0289 120.9748 119.2752 121.1908 119.534 123.3376 116.3545 120.3077 110.1822 122.7446 127.0732 114.5922 121.882 123.5256 119.2381 119.2519 121.4455 119.4167 119.7855 120.7978 119.4118 119.8025 120.7857 118.9754 120.4158 120.6087 118.987 120.4172 120.5957 119.1383 119.0982 121.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -16.6582 -133.7807 104.7804 -5.7758 116.0292 -123.1815 33.8472 150.3935 -86.6804 -36.7732 -157.2736 82.7334 0.6777 -179.4584 -92.2538 90.6263 177.1244 0.4103 -96.9595 22.9213 141.1124 79.0755 -161.0437 -42.8525 -0.417 179.5192 -176.8403 3.0959 -0.2817 179.5488 0.2263 -179.7064 0.0433 -179.784 57.2954 -62.0604 178.5119 -57.5315 -176.8873 63.685 178.7221 59.3664 -60.0614 -168.4265 12.5073 -50.7525 130.1813 71.4252 -107.6409 25.5617 142.0593 -92.7437 -92.8696 23.628 148.8251 140.4202 -103.0821 22.1149 55.6677 175.1921 -64.7063 170.0756 -70.3999 49.7016 -63.0941 56.4303 176.5318 0.1255 -179.8206 179.2148 -0.7314 179.7622 -0.4781 0.6255 -179.6148 -179.6034 0.3976 0.3461 -179.6529 -0.137 179.7866 -179.8942 0.0294 -179.9604 0.1808 0.0385 -179.8202 179.8497 -0.282 -0.0752 179.7931 -177.1503 2.8865 -0.0957 179.9411 177.1528 -2.8638 0.0986 -179.9179 -0.0281 179.9065 179.9347 -0.1307 0.0224 -179.8694 -179.9609 0.1473 179.9904 0.1509 0.0559 -179.7836 -179.9876 -0.1481 -0.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2689.4712542691 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 -0.0524870716 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.867357 0.000000 4.601536 11.357133 0.000000 3.068749 10.515139 2.259528 0.000000 5.116006 5.908797 6.312528 6.432068 0.000000 4.523400 12.072343 2.843738 2.860863 7.871782 0.000000 5.801896 13.154960 3.180833 3.928160 8.626170 1.360167 0.000000 6.109704 13.908348 4.458525 4.157946 9.960004 2.190569 2.257900 0.000000 3.213283 10.305766 1.418366 1.415521 5.728636 2.481688 3.364154 4.352372 0.000000 5.158393 11.920218 1.453527 2.324095 7.004722 3.674423 4.020448 4.733781 2.346810 0.000000 3.449246 10.714177 2.399337 2.409840 6.447750 1.452024 2.457066 3.604680 1.537906 3.534318 0.000000 4.167340 11.052299 2.330216 1.435574 6.704233 3.886571 4.666590 4.898423 2.272284 1.532786 3.584668 0.000000 2.779994 8.941697 2.431194 2.449272 4.193141 3.827769 4.682462 5.825248 1.537819 3.307502 2.528817 3.062231 0.000000 6.230333 13.347721 2.426666 3.197189 8.483558 3.695807 3.701415 4.064133 3.382782 1.517662 4.122859 2.563525 4.633935 0.000000 1.770919 7.710154 3.752444 3.047399 3.685162 4.597445 5.649314 6.527140 2.596249 4.476061 3.249735 3.831291 1.398953 5.789928 0.000000 4.047951 9.061541 2.737688 3.587166 3.627224 4.741227 5.302160 6.772650 2.536983 3.620982 3.503546 3.792143 1.401679 5.005517 2.382027 0.000000 2.682502 6.497636 4.866199 4.377107 2.436242 5.918775 6.901662 7.901109 3.880522 5.570241 4.518344 4.968735 2.447699 6.975529 1.393462 2.774235 0.000000 4.539482 8.080441 4.115990 4.768222 2.353127 6.025488 6.608853 8.100774 3.833766 4.893368 4.699804 4.932956 2.443235 6.323521 2.771101 1.386157 2.416487 0.000000 3.991986 6.725875 5.002049 5.082465 1.375569 6.523419 7.309513 8.594600 4.356244 5.734362 5.111600 5.426164 2.819385 7.195408 2.400149 2.398698 1.392184 1.393825 0.000000 4.785411 12.588187 3.736312 3.068380 8.777279 1.345613 2.210027 1.325571 3.288767 4.155020 2.521557 4.065193 4.687616 3.913988 5.266400 5.763023 6.642580 7.041440 7.415799 0.000000 6.564770 14.166571 4.114121 4.515500 9.812783 2.095198 1.320806 1.362329 4.312580 4.604293 3.492910 5.161314 5.751351 3.893368 6.652309 6.468171 7.969234 7.806462 8.471339 2.102381 0.000000 5.275790 4.516265 7.360182 7.132627 1.393531 8.649759 9.527655 10.692948 6.587415 8.017122 7.214164 7.508574 5.066997 9.496685 4.216025 4.787398 2.824122 3.638303 2.390185 9.445904 10.672490 0.000000 5.648886 4.023728 8.073945 7.834400 2.401344 9.009764 9.879541 11.077887 7.204841 8.891915 7.565996 8.406559 5.732539 10.320507 4.797039 5.550783 3.470909 4.472506 3.250741 9.825240 11.042390 1.390048 0.000000 5.635354 4.023310 7.963631 7.489255 2.401528 9.357470 10.318227 11.292958 7.178557 8.405502 7.967442 7.722326 5.706639 9.904206 4.777224 5.529879 3.456447 4.457644 3.238211 10.025674 11.390878 1.390066 2.424992 0.000000 6.322128 2.729489 9.263930 8.794979 3.672666 10.029775 10.978359 12.027722 8.296914 10.031695 8.610663 9.408945 6.867157 11.454911 5.780848 6.828037 4.490231 5.797637 4.506763 10.744288 12.093275 2.403173 1.393112 2.799601 0.000000 6.309837 2.728981 9.167482 8.487934 3.672586 10.343914 11.375631 12.226459 8.273842 9.601785 8.966224 8.801057 6.845290 11.080071 5.764174 6.810804 4.478826 5.785945 4.497500 10.928202 12.412976 2.402976 2.799419 1.392935 2.431655 0.000000 6.611614 1.766229 9.739951 9.075377 4.142705 10.636790 11.662428 12.555546 8.762556 10.334383 9.240721 9.569272 7.339376 11.785432 6.187859 7.355521 4.895734 6.330667 4.992202 11.248158 12.723416 2.750037 2.399166 2.399200 1.391692 1.391744 0.000000 5.776369 11.968871 2.066910 3.203175 6.823860 4.666603 4.901639 5.779962 3.083097 1.092738 4.381922 2.180908 3.647229 2.164650 4.840060 3.577124 5.733502 4.694747 5.662823 5.234944 5.544634 7.919651 8.897733 8.261727 10.078670 9.520099 10.339289 0.000000 4.091662 10.785458 2.652970 3.339088 6.264084 2.065457 2.543327 4.224034 2.151802 4.019319 1.088378 4.351943 2.743945 4.623862 3.561258 3.349657 4.631419 4.461273 5.000239 3.337373 3.786466 7.119385 7.379939 8.025645 8.499932 9.067541 9.262433 4.708625 0.000000 2.739947 10.088500 3.342342 2.697083 6.361688 2.075927 3.254942 3.975234 2.166759 4.355522 1.088169 4.066519 2.767456 5.003082 2.991128 3.939628 4.233207 4.952402 5.067706 2.749465 4.126530 6.935605 7.167317 7.664239 8.091290 8.535593 8.713406 5.211547 1.772560 0.000000 4.730949 11.709873 3.234977 2.051897 7.664865 4.317954 5.089270 4.852751 3.189810 2.208091 4.298510 1.089315 4.084438 2.667805 4.707285 4.877420 5.855512 5.990112 6.409041 4.163150 5.321231 8.389151 9.297360 8.494552 10.227547 9.501391 10.303393 2.844026 5.169558 4.701275 0.000000 4.074506 10.316397 2.876915 2.084236 6.001659 4.758297 5.578582 5.947055 2.716792 2.190972 4.184814 1.095121 2.932442 3.455110 3.526586 3.495158 4.442329 4.413084 4.815174 5.030440 6.184661 6.776620 7.784990 6.870005 8.765961 7.961974 8.826518 2.369076 4.859531 4.560908 1.788273 0.000000 6.927960 13.922061 2.650414 4.007843 8.798386 3.924079 3.554476 4.308312 3.854841 2.156991 4.411558 3.495643 5.056747 1.092573 6.330028 5.216636 7.465886 6.527783 7.541754 4.344553 3.793437 9.903109 10.687622 10.415831 11.887912 11.643297 12.309211 2.527360 4.680510 5.406557 3.738077 4.304597 0.000000 6.890485 13.883492 3.374196 3.837326 9.104082 4.685383 4.721942 4.771104 4.265453 2.151431 5.124806 2.898734 5.417734 1.094275 6.502633 5.757902 7.644383 7.006588 7.855928 4.711581 4.743692 10.096922 11.008762 10.382090 12.115075 11.546805 12.344252 2.478063 5.684140 5.938340 2.674400 3.667871 1.773997 0.000000 5.961257 13.430327 2.726230 2.975178 8.840113 3.025630 3.119528 3.036917 3.330992 2.160889 3.749001 2.753024 4.771026 1.092895 5.806236 5.394701 7.099112 6.755019 7.500259 2.973066 3.076181 9.764391 10.493183 10.194571 11.571417 11.300388 11.927227 3.071888 4.388178 4.535244 2.686895 3.806509 1.775697 1.777792 0.000000 4.914100 10.090962 2.315730 3.820670 4.487286 4.665623 4.968354 6.603207 2.693190 3.210452 3.644200 3.813682 2.137641 4.476257 3.362132 1.081687 3.855921 2.135631 3.377662 5.757215 6.129777 5.736620 6.502986 6.481418 7.816650 7.798465 8.367554 3.024321 3.377568 4.331868 4.886972 3.669562 4.502638 5.242316 4.998672 0.000000 2.774928 5.561832 5.838138 5.066851 2.713625 6.629577 7.698434 8.534935 4.744151 6.488106 5.258636 5.725398 3.418934 7.868106 2.148926 3.855139 1.080983 3.401496 2.157720 7.236500 8.714455 2.529370 2.996930 2.989131 3.755280 3.748847 4.059455 6.694077 5.433399 4.786759 6.513603 5.173535 8.421132 8.504946 7.919533 4.936823 0.000000 5.622198 8.462988 4.722099 5.676102 2.554972 6.817450 7.247952 8.882068 4.693391 5.452085 5.550978 5.687283 3.425508 6.840329 3.854322 2.156415 3.393705 1.083246 2.145858 7.897519 8.469901 3.946767 4.788049 4.777513 6.145313 6.136890 6.696772 5.074556 5.190523 5.900957 6.744848 5.143037 6.920330 7.486021 7.386828 2.477254 4.292559 0.000000 4.209641 12.054398 4.161527 2.861235 8.650399 2.131333 3.235942 2.154696 3.426060 4.443726 2.844790 3.964725 4.681569 4.387044 5.006645 5.913574 6.375733 7.113683 7.306413 1.078169 3.160033 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7.957741 7.244762 5.563241 9.445235 4.775018 5.327422 3.588141 4.311480 3.281587 9.934646 11.280200 2.145436 3.400265 1.083361 3.882824 2.158399 3.389486 7.702904 8.082208 7.754978 7.977866 6.307798 9.983903 9.830950 9.811810 6.212335 3.328634 4.589387 9.574162 12.232420 4.283603 0.000000 6.885638 2.868762 9.940207 9.480249 4.551536 10.487107 11.416005 12.476148 8.935411 10.795794 9.087983 10.198068 7.555914 12.180472 6.464342 7.557707 5.253015 6.572937 5.326162 11.205049 12.530012 3.388801 2.154083 3.882230 1.082653 3.410626 2.154833 10.898704 8.922539 8.507902 11.020360 9.622318 12.584702 12.891439 12.240531 8.531741 4.510076 6.915272 10.858201 13.484154 2.495913 4.965472 0.000000 6.866210 2.867635 9.781172 8.972022 4.551506 11.014176 12.084950 12.813858 8.897948 10.081014 9.677602 9.188458 7.521150 11.551279 6.438400 7.530467 5.236146 6.554915 5.312536 11.515924 13.071863 3.388596 3.881992 2.153893 3.410478 1.082599 2.154698 9.971164 9.862008 9.244542 9.803866 8.294929 12.173860 11.933739 11.784594 8.502551 4.501010 6.902163 10.998710 14.081042 4.965211 2.495544 4.301508 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4533579 0.0632805 0.0605267 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= 1.06D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.69D-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 -2044.97499295786 -2044.97499296 1 2.038183412997e+03 -1.018671247287e+04 3.414139234849e+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= 720000000 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= 3.20D+02 6.39D+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= 5.20D+01 9.79D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 3.95D-01 5.84D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.30D-03 3.33D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.51D-06 2.15D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.64D-08 1.01D-05. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.23D-11 2.87D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.52D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 851 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.383 28.461 336.917 -10.318 -24.283 308.583 465.567 32.958 397.897 -12.774 -38.419 366.710 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT159696S Tue Jul 20 21:38:27 2021 -1.37791862e+00 1.44401219e+00 5.99435602e-01 4.53383420e+02 2.84614599e+01 3.36916731e+02 -1.03177415e+01 -2.42831605e+01 3.08583160e+02 -8.2316 -5.5061 -0.0006 0.0019 0.0019 5.0476 12.8583 24.7828 30.0978 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 20-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_RS/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_RS CONF64 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 2689.4712542691 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 -0.0524870716 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.867357 0.000000 4.601536 11.357133 0.000000 3.068749 10.515139 2.259528 0.000000 5.116006 5.908797 6.312528 6.432068 0.000000 4.523400 12.072343 2.843738 2.860863 7.871782 0.000000 5.801896 13.154960 3.180833 3.928160 8.626170 1.360167 0.000000 6.109704 13.908348 4.458525 4.157946 9.960004 2.190569 2.257900 0.000000 3.213283 10.305766 1.418366 1.415521 5.728636 2.481688 3.364154 4.352372 0.000000 5.158393 11.920218 1.453527 2.324095 7.004722 3.674423 4.020448 4.733781 2.346810 0.000000 3.449246 10.714177 2.399337 2.409840 6.447750 1.452024 2.457066 3.604680 1.537906 3.534318 0.000000 4.167340 11.052299 2.330216 1.435574 6.704233 3.886571 4.666590 4.898423 2.272284 1.532786 3.584668 0.000000 2.779994 8.941697 2.431194 2.449272 4.193141 3.827769 4.682462 5.825248 1.537819 3.307502 2.528817 3.062231 0.000000 6.230333 13.347721 2.426666 3.197189 8.483558 3.695807 3.701415 4.064133 3.382782 1.517662 4.122859 2.563525 4.633935 0.000000 1.770919 7.710154 3.752444 3.047399 3.685162 4.597445 5.649314 6.527140 2.596249 4.476061 3.249735 3.831291 1.398953 5.789928 0.000000 4.047951 9.061541 2.737688 3.587166 3.627224 4.741227 5.302160 6.772650 2.536983 3.620982 3.503546 3.792143 1.401679 5.005517 2.382027 0.000000 2.682502 6.497636 4.866199 4.377107 2.436242 5.918775 6.901662 7.901109 3.880522 5.570241 4.518344 4.968735 2.447699 6.975529 1.393462 2.774235 0.000000 4.539482 8.080441 4.115990 4.768222 2.353127 6.025488 6.608853 8.100774 3.833766 4.893368 4.699804 4.932956 2.443235 6.323521 2.771101 1.386157 2.416487 0.000000 3.991986 6.725875 5.002049 5.082465 1.375569 6.523419 7.309513 8.594600 4.356244 5.734362 5.111600 5.426164 2.819385 7.195408 2.400149 2.398698 1.392184 1.393825 0.000000 4.785411 12.588187 3.736312 3.068380 8.777279 1.345613 2.210027 1.325571 3.288767 4.155020 2.521557 4.065193 4.687616 3.913988 5.266400 5.763023 6.642580 7.041440 7.415799 0.000000 6.564770 14.166571 4.114121 4.515500 9.812783 2.095198 1.320806 1.362329 4.312580 4.604293 3.492910 5.161314 5.751351 3.893368 6.652309 6.468171 7.969234 7.806462 8.471339 2.102381 0.000000 5.275790 4.516265 7.360182 7.132627 1.393531 8.649759 9.527655 10.692948 6.587415 8.017122 7.214164 7.508574 5.066997 9.496685 4.216025 4.787398 2.824122 3.638303 2.390185 9.445904 10.672490 0.000000 5.648886 4.023728 8.073945 7.834400 2.401344 9.009764 9.879541 11.077887 7.204841 8.891915 7.565996 8.406559 5.732539 10.320507 4.797039 5.550783 3.470909 4.472506 3.250741 9.825240 11.042390 1.390048 0.000000 5.635354 4.023310 7.963631 7.489255 2.401528 9.357470 10.318227 11.292958 7.178557 8.405502 7.967442 7.722326 5.706639 9.904206 4.777224 5.529879 3.456447 4.457644 3.238211 10.025674 11.390878 1.390066 2.424992 0.000000 6.322128 2.729489 9.263930 8.794979 3.672666 10.029775 10.978359 12.027722 8.296914 10.031695 8.610663 9.408945 6.867157 11.454911 5.780848 6.828037 4.490231 5.797637 4.506763 10.744288 12.093275 2.403173 1.393112 2.799601 0.000000 6.309837 2.728981 9.167482 8.487934 3.672586 10.343914 11.375631 12.226459 8.273842 9.601785 8.966224 8.801057 6.845290 11.080071 5.764174 6.810804 4.478826 5.785945 4.497500 10.928202 12.412976 2.402976 2.799419 1.392935 2.431655 0.000000 6.611614 1.766229 9.739951 9.075377 4.142705 10.636790 11.662428 12.555546 8.762556 10.334383 9.240721 9.569272 7.339376 11.785432 6.187859 7.355521 4.895734 6.330667 4.992202 11.248158 12.723416 2.750037 2.399166 2.399200 1.391692 1.391744 0.000000 5.776369 11.968871 2.066910 3.203175 6.823860 4.666603 4.901639 5.779962 3.083097 1.092738 4.381922 2.180908 3.647229 2.164650 4.840060 3.577124 5.733502 4.694747 5.662823 5.234944 5.544634 7.919651 8.897733 8.261727 10.078670 9.520099 10.339289 0.000000 4.091662 10.785458 2.652970 3.339088 6.264084 2.065457 2.543327 4.224034 2.151802 4.019319 1.088378 4.351943 2.743945 4.623862 3.561258 3.349657 4.631419 4.461273 5.000239 3.337373 3.786466 7.119385 7.379939 8.025645 8.499932 9.067541 9.262433 4.708625 0.000000 2.739947 10.088500 3.342342 2.697083 6.361688 2.075927 3.254942 3.975234 2.166759 4.355522 1.088169 4.066519 2.767456 5.003082 2.991128 3.939628 4.233207 4.952402 5.067706 2.749465 4.126530 6.935605 7.167317 7.664239 8.091290 8.535593 8.713406 5.211547 1.772560 0.000000 4.730949 11.709873 3.234977 2.051897 7.664865 4.317954 5.089270 4.852751 3.189810 2.208091 4.298510 1.089315 4.084438 2.667805 4.707285 4.877420 5.855512 5.990112 6.409041 4.163150 5.321231 8.389151 9.297360 8.494552 10.227547 9.501391 10.303393 2.844026 5.169558 4.701275 0.000000 4.074506 10.316397 2.876915 2.084236 6.001659 4.758297 5.578582 5.947055 2.716792 2.190972 4.184814 1.095121 2.932442 3.455110 3.526586 3.495158 4.442329 4.413084 4.815174 5.030440 6.184661 6.776620 7.784990 6.870005 8.765961 7.961974 8.826518 2.369076 4.859531 4.560908 1.788273 0.000000 6.927960 13.922061 2.650414 4.007843 8.798386 3.924079 3.554476 4.308312 3.854841 2.156991 4.411558 3.495643 5.056747 1.092573 6.330028 5.216636 7.465886 6.527783 7.541754 4.344553 3.793437 9.903109 10.687622 10.415831 11.887912 11.643297 12.309211 2.527360 4.680510 5.406557 3.738077 4.304597 0.000000 6.890485 13.883492 3.374196 3.837326 9.104082 4.685383 4.721942 4.771104 4.265453 2.151431 5.124806 2.898734 5.417734 1.094275 6.502633 5.757902 7.644383 7.006588 7.855928 4.711581 4.743692 10.096922 11.008762 10.382090 12.115075 11.546805 12.344252 2.478063 5.684140 5.938340 2.674400 3.667871 1.773997 0.000000 5.961257 13.430327 2.726230 2.975178 8.840113 3.025630 3.119528 3.036917 3.330992 2.160889 3.749001 2.753024 4.771026 1.092895 5.806236 5.394701 7.099112 6.755019 7.500259 2.973066 3.076181 9.764391 10.493183 10.194571 11.571417 11.300388 11.927227 3.071888 4.388178 4.535244 2.686895 3.806509 1.775697 1.777792 0.000000 4.914100 10.090962 2.315730 3.820670 4.487286 4.665623 4.968354 6.603207 2.693190 3.210452 3.644200 3.813682 2.137641 4.476257 3.362132 1.081687 3.855921 2.135631 3.377662 5.757215 6.129777 5.736620 6.502986 6.481418 7.816650 7.798465 8.367554 3.024321 3.377568 4.331868 4.886972 3.669562 4.502638 5.242316 4.998672 0.000000 2.774928 5.561832 5.838138 5.066851 2.713625 6.629577 7.698434 8.534935 4.744151 6.488106 5.258636 5.725398 3.418934 7.868106 2.148926 3.855139 1.080983 3.401496 2.157720 7.236500 8.714455 2.529370 2.996930 2.989131 3.755280 3.748847 4.059455 6.694077 5.433399 4.786759 6.513603 5.173535 8.421132 8.504946 7.919533 4.936823 0.000000 5.622198 8.462988 4.722099 5.676102 2.554972 6.817450 7.247952 8.882068 4.693391 5.452085 5.550978 5.687283 3.425508 6.840329 3.854322 2.156415 3.393705 1.083246 2.145858 7.897519 8.469901 3.946767 4.788049 4.777513 6.145313 6.136890 6.696772 5.074556 5.190523 5.900957 6.744848 5.143037 6.920330 7.486021 7.386828 2.477254 4.292559 0.000000 4.209641 12.054398 4.161527 2.861235 8.650399 2.131333 3.235942 2.154696 3.426060 4.443726 2.844790 3.964725 4.681569 4.387044 5.006645 5.913574 6.375733 7.113683 7.306413 1.078169 3.160033 9.187325 9.570199 9.660049 10.388706 10.471591 10.799411 5.525351 3.822174 2.728164 3.946485 4.842975 5.014080 5.061861 3.466322 6.078208 6.844578 8.051453 0.000000 7.634109 15.185806 4.868351 5.500614 10.695121 3.136245 2.101393 2.155366 5.258538 5.286080 4.480773 6.008594 6.682456 4.371552 7.653088 7.279719 8.947357 8.617961 9.370114 3.144550 1.079460 11.608546 11.976121 12.357191 13.058836 13.409939 13.720728 6.137853 4.635041 5.157338 6.125180 7.042130 4.060056 5.131705 3.646944 6.828662 9.725060 9.203134 4.173880 0.000000 5.740576 4.887949 7.862994 7.824908 2.623945 8.670020 9.447257 10.784628 7.035227 8.824940 7.232090 8.483724 5.609604 10.201773 4.809493 5.365252 3.612243 4.338192 3.302979 9.573891 10.650022 2.145223 1.083341 3.400132 2.158670 3.882617 3.389531 8.865990 6.909670 6.863947 9.427050 7.966699 10.478600 10.968934 10.352511 6.251612 3.340556 4.608432 9.412930 11.543020 0.000000 5.717511 4.887186 7.662161 7.203748 2.624530 9.298338 10.242625 11.172185 6.988089 7.938821 7.957741 7.244762 5.563241 9.445235 4.775018 5.327422 3.588141 4.311480 3.281587 9.934646 11.280200 2.145436 3.400265 1.083361 3.882824 2.158399 3.389486 7.702904 8.082208 7.754978 7.977866 6.307798 9.983903 9.830950 9.811810 6.212335 3.328634 4.589387 9.574162 12.232420 4.283603 0.000000 6.885638 2.868762 9.940207 9.480249 4.551536 10.487107 11.416005 12.476148 8.935411 10.795794 9.087983 10.198068 7.555914 12.180472 6.464342 7.557707 5.253015 6.572937 5.326162 11.205049 12.530012 3.388801 2.154083 3.882230 1.082653 3.410626 2.154833 10.898704 8.922539 8.507902 11.020360 9.622318 12.584702 12.891439 12.240531 8.531741 4.510076 6.915272 10.858201 13.484154 2.495913 4.965472 0.000000 6.866210 2.867635 9.781172 8.972022 4.551506 11.014176 12.084950 12.813858 8.897948 10.081014 9.677602 9.188458 7.521150 11.551279 6.438400 7.530467 5.236146 6.554915 5.312536 11.515924 13.071863 3.388596 3.881992 2.153893 3.410478 1.082599 2.154698 9.971164 9.862008 9.244542 9.803866 8.294929 12.173860 11.933739 11.784594 8.502551 4.501010 6.902163 10.998710 14.081042 4.965211 2.495544 4.301508 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4533579 0.0632805 0.0605267 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= 1.06D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.69D-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 -2044.97499295783 -2044.97499295778 0.000000000045 -2044.97499296 2 2.038183412284e+03 -1.018671247305e+04 3.414139235744e+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. PT1934.600S Tue Jul 20 21:40:32 2021 GINC-CIBELES2-329 PAULAPLA 20-Jul-2021 0 Wavefunction difenoconazole_RS CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.974993 RMSD=1.522e-09 Dipole=-0.9841382,1.6279955,-0.8510329 Quadrupole=-14.1205731,11.3740874,2.7464857,20.2839891,-4.2975858,1.6168615 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0421163694 -0.4191824583 1.9895196224 0 -7.5664973419 1.4088520033 1.1755233878 0 3.4453847055 -0.1879739345 -1.0989168102 0 2.8839248878 0.25134177 1.045198742 0 -2.6716072201 0.9997235677 -2.1087641758 0 3.8763835785 -2.4003233711 0.6350373566 0 4.7646086764 -2.9506332337 -0.2357497261 0 5.7034145522 -2.7090674772 1.8034666556 0 2.4840839334 -0.4812623351 -0.0980940414 0 4.19453959 0.9993348864 -0.7223454058 0 2.5500849809 -1.9857645632 0.2137918991 0 3.4676505569 1.4636407438 0.5447316352 0 1.0744723817 -0.0876948898 -0.5703096864 0 5.6516933857 0.6324895033 -0.5092151547 0 -0.0476414298 -0.0338073075 0.2633729296 0 0.8667693674 0.2242376203 -1.9209618552 0 -1.3103669259 0.3245197068 -0.2044529286 0 -0.3765676548 0.5823364902 -2.4182641488 0 -1.4676742419 0.634577198 -1.5525242526 0 4.4567031378 -2.2602454675 1.8409729659 0 5.8402817659 -3.1198839981 0.5117865872 0 -3.8014941343 1.0831018681 -1.2973875516 0 -4.6266902689 -0.0277950612 -1.1662640806 0 -4.1108164892 2.292465987 -0.6857986593 0 -5.7888818164 0.069270442 -0.4042601722 0 -5.2714115231 2.3958769279 0.077478657 0 -6.0939714681 1.2809141085 0.2086401176 0 4.0883982101 1.7286878311 -1.5291015096 0 2.2949199944 -2.542563482 -0.6858923588 0 1.8393701256 -2.2348298759 0.9992612475 0 4.1340245559 1.8564946374 1.3116852896 0 2.6843132476 2.1955206737 0.3210699214 0 6.0568923307 0.1487495428 -1.4011371678 0 6.2367843008 1.5353470726 -0.30932628 0 5.7580937726 -0.0497183124 0.3379512681 0 1.7146137601 0.1850242101 -2.5915353317 0 -2.1496969764 0.3587198019 0.4758995664 0 -0.5138702686 0.8228407026 -3.4655118566 0 3.9436051762 -1.8367867923 2.689420111 0 6.7466568836 -3.5531521225 0.1168219045 0 -4.3601068682 -0.9569373161 -1.6554025375 0 -3.4492558531 3.1417914931 -0.8068561504 0 -6.444032594 -0.7853830624 -0.2925364256 0 -5.5291487727 3.3304965684 0.5592241213 Gaussian 16 20-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_RS/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_RS CONF64 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 2689.4712542691 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 -0.0524870716 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.867357 0.000000 4.601536 11.357133 0.000000 3.068749 10.515139 2.259528 0.000000 5.116006 5.908797 6.312528 6.432068 0.000000 4.523400 12.072343 2.843738 2.860863 7.871782 0.000000 5.801896 13.154960 3.180833 3.928160 8.626170 1.360167 0.000000 6.109704 13.908348 4.458525 4.157946 9.960004 2.190569 2.257900 0.000000 3.213283 10.305766 1.418366 1.415521 5.728636 2.481688 3.364154 4.352372 0.000000 5.158393 11.920218 1.453527 2.324095 7.004722 3.674423 4.020448 4.733781 2.346810 0.000000 3.449246 10.714177 2.399337 2.409840 6.447750 1.452024 2.457066 3.604680 1.537906 3.534318 0.000000 4.167340 11.052299 2.330216 1.435574 6.704233 3.886571 4.666590 4.898423 2.272284 1.532786 3.584668 0.000000 2.779994 8.941697 2.431194 2.449272 4.193141 3.827769 4.682462 5.825248 1.537819 3.307502 2.528817 3.062231 0.000000 6.230333 13.347721 2.426666 3.197189 8.483558 3.695807 3.701415 4.064133 3.382782 1.517662 4.122859 2.563525 4.633935 0.000000 1.770919 7.710154 3.752444 3.047399 3.685162 4.597445 5.649314 6.527140 2.596249 4.476061 3.249735 3.831291 1.398953 5.789928 0.000000 4.047951 9.061541 2.737688 3.587166 3.627224 4.741227 5.302160 6.772650 2.536983 3.620982 3.503546 3.792143 1.401679 5.005517 2.382027 0.000000 2.682502 6.497636 4.866199 4.377107 2.436242 5.918775 6.901662 7.901109 3.880522 5.570241 4.518344 4.968735 2.447699 6.975529 1.393462 2.774235 0.000000 4.539482 8.080441 4.115990 4.768222 2.353127 6.025488 6.608853 8.100774 3.833766 4.893368 4.699804 4.932956 2.443235 6.323521 2.771101 1.386157 2.416487 0.000000 3.991986 6.725875 5.002049 5.082465 1.375569 6.523419 7.309513 8.594600 4.356244 5.734362 5.111600 5.426164 2.819385 7.195408 2.400149 2.398698 1.392184 1.393825 0.000000 4.785411 12.588187 3.736312 3.068380 8.777279 1.345613 2.210027 1.325571 3.288767 4.155020 2.521557 4.065193 4.687616 3.913988 5.266400 5.763023 6.642580 7.041440 7.415799 0.000000 6.564770 14.166571 4.114121 4.515500 9.812783 2.095198 1.320806 1.362329 4.312580 4.604293 3.492910 5.161314 5.751351 3.893368 6.652309 6.468171 7.969234 7.806462 8.471339 2.102381 0.000000 5.275790 4.516265 7.360182 7.132627 1.393531 8.649759 9.527655 10.692948 6.587415 8.017122 7.214164 7.508574 5.066997 9.496685 4.216025 4.787398 2.824122 3.638303 2.390185 9.445904 10.672490 0.000000 5.648886 4.023728 8.073945 7.834400 2.401344 9.009764 9.879541 11.077887 7.204841 8.891915 7.565996 8.406559 5.732539 10.320507 4.797039 5.550783 3.470909 4.472506 3.250741 9.825240 11.042390 1.390048 0.000000 5.635354 4.023310 7.963631 7.489255 2.401528 9.357470 10.318227 11.292958 7.178557 8.405502 7.967442 7.722326 5.706639 9.904206 4.777224 5.529879 3.456447 4.457644 3.238211 10.025674 11.390878 1.390066 2.424992 0.000000 6.322128 2.729489 9.263930 8.794979 3.672666 10.029775 10.978359 12.027722 8.296914 10.031695 8.610663 9.408945 6.867157 11.454911 5.780848 6.828037 4.490231 5.797637 4.506763 10.744288 12.093275 2.403173 1.393112 2.799601 0.000000 6.309837 2.728981 9.167482 8.487934 3.672586 10.343914 11.375631 12.226459 8.273842 9.601785 8.966224 8.801057 6.845290 11.080071 5.764174 6.810804 4.478826 5.785945 4.497500 10.928202 12.412976 2.402976 2.799419 1.392935 2.431655 0.000000 6.611614 1.766229 9.739951 9.075377 4.142705 10.636790 11.662428 12.555546 8.762556 10.334383 9.240721 9.569272 7.339376 11.785432 6.187859 7.355521 4.895734 6.330667 4.992202 11.248158 12.723416 2.750037 2.399166 2.399200 1.391692 1.391744 0.000000 5.776369 11.968871 2.066910 3.203175 6.823860 4.666603 4.901639 5.779962 3.083097 1.092738 4.381922 2.180908 3.647229 2.164650 4.840060 3.577124 5.733502 4.694747 5.662823 5.234944 5.544634 7.919651 8.897733 8.261727 10.078670 9.520099 10.339289 0.000000 4.091662 10.785458 2.652970 3.339088 6.264084 2.065457 2.543327 4.224034 2.151802 4.019319 1.088378 4.351943 2.743945 4.623862 3.561258 3.349657 4.631419 4.461273 5.000239 3.337373 3.786466 7.119385 7.379939 8.025645 8.499932 9.067541 9.262433 4.708625 0.000000 2.739947 10.088500 3.342342 2.697083 6.361688 2.075927 3.254942 3.975234 2.166759 4.355522 1.088169 4.066519 2.767456 5.003082 2.991128 3.939628 4.233207 4.952402 5.067706 2.749465 4.126530 6.935605 7.167317 7.664239 8.091290 8.535593 8.713406 5.211547 1.772560 0.000000 4.730949 11.709873 3.234977 2.051897 7.664865 4.317954 5.089270 4.852751 3.189810 2.208091 4.298510 1.089315 4.084438 2.667805 4.707285 4.877420 5.855512 5.990112 6.409041 4.163150 5.321231 8.389151 9.297360 8.494552 10.227547 9.501391 10.303393 2.844026 5.169558 4.701275 0.000000 4.074506 10.316397 2.876915 2.084236 6.001659 4.758297 5.578582 5.947055 2.716792 2.190972 4.184814 1.095121 2.932442 3.455110 3.526586 3.495158 4.442329 4.413084 4.815174 5.030440 6.184661 6.776620 7.784990 6.870005 8.765961 7.961974 8.826518 2.369076 4.859531 4.560908 1.788273 0.000000 6.927960 13.922061 2.650414 4.007843 8.798386 3.924079 3.554476 4.308312 3.854841 2.156991 4.411558 3.495643 5.056747 1.092573 6.330028 5.216636 7.465886 6.527783 7.541754 4.344553 3.793437 9.903109 10.687622 10.415831 11.887912 11.643297 12.309211 2.527360 4.680510 5.406557 3.738077 4.304597 0.000000 6.890485 13.883492 3.374196 3.837326 9.104082 4.685383 4.721942 4.771104 4.265453 2.151431 5.124806 2.898734 5.417734 1.094275 6.502633 5.757902 7.644383 7.006588 7.855928 4.711581 4.743692 10.096922 11.008762 10.382090 12.115075 11.546805 12.344252 2.478063 5.684140 5.938340 2.674400 3.667871 1.773997 0.000000 5.961257 13.430327 2.726230 2.975178 8.840113 3.025630 3.119528 3.036917 3.330992 2.160889 3.749001 2.753024 4.771026 1.092895 5.806236 5.394701 7.099112 6.755019 7.500259 2.973066 3.076181 9.764391 10.493183 10.194571 11.571417 11.300388 11.927227 3.071888 4.388178 4.535244 2.686895 3.806509 1.775697 1.777792 0.000000 4.914100 10.090962 2.315730 3.820670 4.487286 4.665623 4.968354 6.603207 2.693190 3.210452 3.644200 3.813682 2.137641 4.476257 3.362132 1.081687 3.855921 2.135631 3.377662 5.757215 6.129777 5.736620 6.502986 6.481418 7.816650 7.798465 8.367554 3.024321 3.377568 4.331868 4.886972 3.669562 4.502638 5.242316 4.998672 0.000000 2.774928 5.561832 5.838138 5.066851 2.713625 6.629577 7.698434 8.534935 4.744151 6.488106 5.258636 5.725398 3.418934 7.868106 2.148926 3.855139 1.080983 3.401496 2.157720 7.236500 8.714455 2.529370 2.996930 2.989131 3.755280 3.748847 4.059455 6.694077 5.433399 4.786759 6.513603 5.173535 8.421132 8.504946 7.919533 4.936823 0.000000 5.622198 8.462988 4.722099 5.676102 2.554972 6.817450 7.247952 8.882068 4.693391 5.452085 5.550978 5.687283 3.425508 6.840329 3.854322 2.156415 3.393705 1.083246 2.145858 7.897519 8.469901 3.946767 4.788049 4.777513 6.145313 6.136890 6.696772 5.074556 5.190523 5.900957 6.744848 5.143037 6.920330 7.486021 7.386828 2.477254 4.292559 0.000000 4.209641 12.054398 4.161527 2.861235 8.650399 2.131333 3.235942 2.154696 3.426060 4.443726 2.844790 3.964725 4.681569 4.387044 5.006645 5.913574 6.375733 7.113683 7.306413 1.078169 3.160033 9.187325 9.570199 9.660049 10.388706 10.471591 10.799411 5.525351 3.822174 2.728164 3.946485 4.842975 5.014080 5.061861 3.466322 6.078208 6.844578 8.051453 0.000000 7.634109 15.185806 4.868351 5.500614 10.695121 3.136245 2.101393 2.155366 5.258538 5.286080 4.480773 6.008594 6.682456 4.371552 7.653088 7.279719 8.947357 8.617961 9.370114 3.144550 1.079460 11.608546 11.976121 12.357191 13.058836 13.409939 13.720728 6.137853 4.635041 5.157338 6.125180 7.042130 4.060056 5.131705 3.646944 6.828662 9.725060 9.203134 4.173880 0.000000 5.740576 4.887949 7.862994 7.824908 2.623945 8.670020 9.447257 10.784628 7.035227 8.824940 7.232090 8.483724 5.609604 10.201773 4.809493 5.365252 3.612243 4.338192 3.302979 9.573891 10.650022 2.145223 1.083341 3.400132 2.158670 3.882617 3.389531 8.865990 6.909670 6.863947 9.427050 7.966699 10.478600 10.968934 10.352511 6.251612 3.340556 4.608432 9.412930 11.543020 0.000000 5.717511 4.887186 7.662161 7.203748 2.624530 9.298338 10.242625 11.172185 6.988089 7.938821 7.957741 7.244762 5.563241 9.445235 4.775018 5.327422 3.588141 4.311480 3.281587 9.934646 11.280200 2.145436 3.400265 1.083361 3.882824 2.158399 3.389486 7.702904 8.082208 7.754978 7.977866 6.307798 9.983903 9.830950 9.811810 6.212335 3.328634 4.589387 9.574162 12.232420 4.283603 0.000000 6.885638 2.868762 9.940207 9.480249 4.551536 10.487107 11.416005 12.476148 8.935411 10.795794 9.087983 10.198068 7.555914 12.180472 6.464342 7.557707 5.253015 6.572937 5.326162 11.205049 12.530012 3.388801 2.154083 3.882230 1.082653 3.410626 2.154833 10.898704 8.922539 8.507902 11.020360 9.622318 12.584702 12.891439 12.240531 8.531741 4.510076 6.915272 10.858201 13.484154 2.495913 4.965472 0.000000 6.866210 2.867635 9.781172 8.972022 4.551506 11.014176 12.084950 12.813858 8.897948 10.081014 9.677602 9.188458 7.521150 11.551279 6.438400 7.530467 5.236146 6.554915 5.312536 11.515924 13.071863 3.388596 3.881992 2.153893 3.410478 1.082599 2.154698 9.971164 9.862008 9.244542 9.803866 8.294929 12.173860 11.933739 11.784594 8.502551 4.501010 6.902163 10.998710 14.081042 4.965211 2.495544 4.301508 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4533579 0.0632805 0.0605267 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= 1.06D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.69D-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 -2044.97499295783 -2044.97499295779 0.000000000038 -2044.97499296 2 2.038183412283e+03 -1.018671247305e+04 3.414139235744e+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 4.8334 256.51 0.0519 0.000 103 106 0.14114 103 109 -0.19401 105 106 0.62475 105 108 0.17346 -2044.79736697 2 Singlet-A 5.0270 246.64 0.0085 0.000 101 107 0.25042 103 107 -0.12064 104 106 0.55380 104 108 -0.13843 104 109 0.10281 105 107 -0.28303 3 Singlet-A 5.1336 241.51 0.0030 0.000 101 107 0.13195 104 106 0.25301 105 107 0.63616 4 Singlet-A 5.1761 239.53 0.0510 0.000 103 106 0.14739 103 109 -0.20377 105 106 -0.26293 105 108 0.59138 5 Singlet-A 5.4345 228.14 0.1963 0.000 103 106 0.36622 104 107 0.22773 105 109 0.52924 6 Singlet-A 5.5337 224.05 0.0010 0.000 101 107 -0.18287 103 107 0.10864 104 106 0.27999 104 108 0.54937 104 109 -0.26073 7 Singlet-A 5.6262 220.37 0.6290 0.000 101 106 0.17365 103 106 0.47882 104 107 -0.38650 105 108 -0.12453 105 109 -0.17443 8 Singlet-A 5.6694 218.69 0.0028 0.000 104 108 0.33708 104 109 0.59519 9 Singlet-A 5.6805 218.26 0.0190 0.000 101 106 -0.23289 103 106 0.19048 103 108 -0.14870 103 109 0.13690 104 107 0.41699 105 109 -0.29974 105 110 0.23644 105 112 0.14005 10 Singlet-A 5.7284 216.44 0.0036 0.000 100 106 -0.28870 100 108 -0.10271 102 106 0.56698 102 108 0.16200 102 109 -0.13017 PT72323.300S Tue Jul 20 22:56:02 2021 GINC-CIBELES2-329 PAULAPLA 20-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.974993 RMSD=1.535e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0421163694 -0.4191824583 1.9895196224 0 -7.5664973419 1.4088520033 1.1755233878 0 3.4453847055 -0.1879739345 -1.0989168102 0 2.8839248878 0.25134177 1.045198742 0 -2.6716072201 0.9997235677 -2.1087641758 0 3.8763835785 -2.4003233711 0.6350373566 0 4.7646086764 -2.9506332337 -0.2357497261 0 5.7034145522 -2.7090674772 1.8034666556 0 2.4840839334 -0.4812623351 -0.0980940414 0 4.19453959 0.9993348864 -0.7223454058 0 2.5500849809 -1.9857645632 0.2137918991 0 3.4676505569 1.4636407438 0.5447316352 0 1.0744723817 -0.0876948898 -0.5703096864 0 5.6516933857 0.6324895033 -0.5092151547 0 -0.0476414298 -0.0338073075 0.2633729296 0 0.8667693674 0.2242376203 -1.9209618552 0 -1.3103669259 0.3245197068 -0.2044529286 0 -0.3765676548 0.5823364902 -2.4182641488 0 -1.4676742419 0.634577198 -1.5525242526 0 4.4567031378 -2.2602454675 1.8409729659 0 5.8402817659 -3.1198839981 0.5117865872 0 -3.8014941343 1.0831018681 -1.2973875516 0 -4.6266902689 -0.0277950612 -1.1662640806 0 -4.1108164892 2.292465987 -0.6857986593 0 -5.7888818164 0.069270442 -0.4042601722 0 -5.2714115231 2.3958769279 0.077478657 0 -6.0939714681 1.2809141085 0.2086401176 0 4.0883982101 1.7286878311 -1.5291015096 0 2.2949199944 -2.542563482 -0.6858923588 0 1.8393701256 -2.2348298759 0.9992612475 0 4.1340245559 1.8564946374 1.3116852896 0 2.6843132476 2.1955206737 0.3210699214 0 6.0568923307 0.1487495428 -1.4011371678 0 6.2367843008 1.5353470726 -0.30932628 0 5.7580937726 -0.0497183124 0.3379512681 0 1.7146137601 0.1850242101 -2.5915353317 0 -2.1496969764 0.3587198019 0.4758995664 0 -0.5138702686 0.8228407026 -3.4655118566 0 3.9436051762 -1.8367867923 2.689420111 0 6.7466568836 -3.5531521225 0.1168219045 0 -4.3601068682 -0.9569373161 -1.6554025375 0 -3.4492558531 3.1417914931 -0.8068561504 0 -6.444032594 -0.7853830624 -0.2925364256 0 -5.5291487727 3.3304965684 0.5592241213 Gaussian 16 20-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_RS/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_RS CONF64 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 2689.4712542691 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 -0.0524870716 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.867357 0.000000 4.601536 11.357133 0.000000 3.068749 10.515139 2.259528 0.000000 5.116006 5.908797 6.312528 6.432068 0.000000 4.523400 12.072343 2.843738 2.860863 7.871782 0.000000 5.801896 13.154960 3.180833 3.928160 8.626170 1.360167 0.000000 6.109704 13.908348 4.458525 4.157946 9.960004 2.190569 2.257900 0.000000 3.213283 10.305766 1.418366 1.415521 5.728636 2.481688 3.364154 4.352372 0.000000 5.158393 11.920218 1.453527 2.324095 7.004722 3.674423 4.020448 4.733781 2.346810 0.000000 3.449246 10.714177 2.399337 2.409840 6.447750 1.452024 2.457066 3.604680 1.537906 3.534318 0.000000 4.167340 11.052299 2.330216 1.435574 6.704233 3.886571 4.666590 4.898423 2.272284 1.532786 3.584668 0.000000 2.779994 8.941697 2.431194 2.449272 4.193141 3.827769 4.682462 5.825248 1.537819 3.307502 2.528817 3.062231 0.000000 6.230333 13.347721 2.426666 3.197189 8.483558 3.695807 3.701415 4.064133 3.382782 1.517662 4.122859 2.563525 4.633935 0.000000 1.770919 7.710154 3.752444 3.047399 3.685162 4.597445 5.649314 6.527140 2.596249 4.476061 3.249735 3.831291 1.398953 5.789928 0.000000 4.047951 9.061541 2.737688 3.587166 3.627224 4.741227 5.302160 6.772650 2.536983 3.620982 3.503546 3.792143 1.401679 5.005517 2.382027 0.000000 2.682502 6.497636 4.866199 4.377107 2.436242 5.918775 6.901662 7.901109 3.880522 5.570241 4.518344 4.968735 2.447699 6.975529 1.393462 2.774235 0.000000 4.539482 8.080441 4.115990 4.768222 2.353127 6.025488 6.608853 8.100774 3.833766 4.893368 4.699804 4.932956 2.443235 6.323521 2.771101 1.386157 2.416487 0.000000 3.991986 6.725875 5.002049 5.082465 1.375569 6.523419 7.309513 8.594600 4.356244 5.734362 5.111600 5.426164 2.819385 7.195408 2.400149 2.398698 1.392184 1.393825 0.000000 4.785411 12.588187 3.736312 3.068380 8.777279 1.345613 2.210027 1.325571 3.288767 4.155020 2.521557 4.065193 4.687616 3.913988 5.266400 5.763023 6.642580 7.041440 7.415799 0.000000 6.564770 14.166571 4.114121 4.515500 9.812783 2.095198 1.320806 1.362329 4.312580 4.604293 3.492910 5.161314 5.751351 3.893368 6.652309 6.468171 7.969234 7.806462 8.471339 2.102381 0.000000 5.275790 4.516265 7.360182 7.132627 1.393531 8.649759 9.527655 10.692948 6.587415 8.017122 7.214164 7.508574 5.066997 9.496685 4.216025 4.787398 2.824122 3.638303 2.390185 9.445904 10.672490 0.000000 5.648886 4.023728 8.073945 7.834400 2.401344 9.009764 9.879541 11.077887 7.204841 8.891915 7.565996 8.406559 5.732539 10.320507 4.797039 5.550783 3.470909 4.472506 3.250741 9.825240 11.042390 1.390048 0.000000 5.635354 4.023310 7.963631 7.489255 2.401528 9.357470 10.318227 11.292958 7.178557 8.405502 7.967442 7.722326 5.706639 9.904206 4.777224 5.529879 3.456447 4.457644 3.238211 10.025674 11.390878 1.390066 2.424992 0.000000 6.322128 2.729489 9.263930 8.794979 3.672666 10.029775 10.978359 12.027722 8.296914 10.031695 8.610663 9.408945 6.867157 11.454911 5.780848 6.828037 4.490231 5.797637 4.506763 10.744288 12.093275 2.403173 1.393112 2.799601 0.000000 6.309837 2.728981 9.167482 8.487934 3.672586 10.343914 11.375631 12.226459 8.273842 9.601785 8.966224 8.801057 6.845290 11.080071 5.764174 6.810804 4.478826 5.785945 4.497500 10.928202 12.412976 2.402976 2.799419 1.392935 2.431655 0.000000 6.611614 1.766229 9.739951 9.075377 4.142705 10.636790 11.662428 12.555546 8.762556 10.334383 9.240721 9.569272 7.339376 11.785432 6.187859 7.355521 4.895734 6.330667 4.992202 11.248158 12.723416 2.750037 2.399166 2.399200 1.391692 1.391744 0.000000 5.776369 11.968871 2.066910 3.203175 6.823860 4.666603 4.901639 5.779962 3.083097 1.092738 4.381922 2.180908 3.647229 2.164650 4.840060 3.577124 5.733502 4.694747 5.662823 5.234944 5.544634 7.919651 8.897733 8.261727 10.078670 9.520099 10.339289 0.000000 4.091662 10.785458 2.652970 3.339088 6.264084 2.065457 2.543327 4.224034 2.151802 4.019319 1.088378 4.351943 2.743945 4.623862 3.561258 3.349657 4.631419 4.461273 5.000239 3.337373 3.786466 7.119385 7.379939 8.025645 8.499932 9.067541 9.262433 4.708625 0.000000 2.739947 10.088500 3.342342 2.697083 6.361688 2.075927 3.254942 3.975234 2.166759 4.355522 1.088169 4.066519 2.767456 5.003082 2.991128 3.939628 4.233207 4.952402 5.067706 2.749465 4.126530 6.935605 7.167317 7.664239 8.091290 8.535593 8.713406 5.211547 1.772560 0.000000 4.730949 11.709873 3.234977 2.051897 7.664865 4.317954 5.089270 4.852751 3.189810 2.208091 4.298510 1.089315 4.084438 2.667805 4.707285 4.877420 5.855512 5.990112 6.409041 4.163150 5.321231 8.389151 9.297360 8.494552 10.227547 9.501391 10.303393 2.844026 5.169558 4.701275 0.000000 4.074506 10.316397 2.876915 2.084236 6.001659 4.758297 5.578582 5.947055 2.716792 2.190972 4.184814 1.095121 2.932442 3.455110 3.526586 3.495158 4.442329 4.413084 4.815174 5.030440 6.184661 6.776620 7.784990 6.870005 8.765961 7.961974 8.826518 2.369076 4.859531 4.560908 1.788273 0.000000 6.927960 13.922061 2.650414 4.007843 8.798386 3.924079 3.554476 4.308312 3.854841 2.156991 4.411558 3.495643 5.056747 1.092573 6.330028 5.216636 7.465886 6.527783 7.541754 4.344553 3.793437 9.903109 10.687622 10.415831 11.887912 11.643297 12.309211 2.527360 4.680510 5.406557 3.738077 4.304597 0.000000 6.890485 13.883492 3.374196 3.837326 9.104082 4.685383 4.721942 4.771104 4.265453 2.151431 5.124806 2.898734 5.417734 1.094275 6.502633 5.757902 7.644383 7.006588 7.855928 4.711581 4.743692 10.096922 11.008762 10.382090 12.115075 11.546805 12.344252 2.478063 5.684140 5.938340 2.674400 3.667871 1.773997 0.000000 5.961257 13.430327 2.726230 2.975178 8.840113 3.025630 3.119528 3.036917 3.330992 2.160889 3.749001 2.753024 4.771026 1.092895 5.806236 5.394701 7.099112 6.755019 7.500259 2.973066 3.076181 9.764391 10.493183 10.194571 11.571417 11.300388 11.927227 3.071888 4.388178 4.535244 2.686895 3.806509 1.775697 1.777792 0.000000 4.914100 10.090962 2.315730 3.820670 4.487286 4.665623 4.968354 6.603207 2.693190 3.210452 3.644200 3.813682 2.137641 4.476257 3.362132 1.081687 3.855921 2.135631 3.377662 5.757215 6.129777 5.736620 6.502986 6.481418 7.816650 7.798465 8.367554 3.024321 3.377568 4.331868 4.886972 3.669562 4.502638 5.242316 4.998672 0.000000 2.774928 5.561832 5.838138 5.066851 2.713625 6.629577 7.698434 8.534935 4.744151 6.488106 5.258636 5.725398 3.418934 7.868106 2.148926 3.855139 1.080983 3.401496 2.157720 7.236500 8.714455 2.529370 2.996930 2.989131 3.755280 3.748847 4.059455 6.694077 5.433399 4.786759 6.513603 5.173535 8.421132 8.504946 7.919533 4.936823 0.000000 5.622198 8.462988 4.722099 5.676102 2.554972 6.817450 7.247952 8.882068 4.693391 5.452085 5.550978 5.687283 3.425508 6.840329 3.854322 2.156415 3.393705 1.083246 2.145858 7.897519 8.469901 3.946767 4.788049 4.777513 6.145313 6.136890 6.696772 5.074556 5.190523 5.900957 6.744848 5.143037 6.920330 7.486021 7.386828 2.477254 4.292559 0.000000 4.209641 12.054398 4.161527 2.861235 8.650399 2.131333 3.235942 2.154696 3.426060 4.443726 2.844790 3.964725 4.681569 4.387044 5.006645 5.913574 6.375733 7.113683 7.306413 1.078169 3.160033 9.187325 9.570199 9.660049 10.388706 10.471591 10.799411 5.525351 3.822174 2.728164 3.946485 4.842975 5.014080 5.061861 3.466322 6.078208 6.844578 8.051453 0.000000 7.634109 15.185806 4.868351 5.500614 10.695121 3.136245 2.101393 2.155366 5.258538 5.286080 4.480773 6.008594 6.682456 4.371552 7.653088 7.279719 8.947357 8.617961 9.370114 3.144550 1.079460 11.608546 11.976121 12.357191 13.058836 13.409939 13.720728 6.137853 4.635041 5.157338 6.125180 7.042130 4.060056 5.131705 3.646944 6.828662 9.725060 9.203134 4.173880 0.000000 5.740576 4.887949 7.862994 7.824908 2.623945 8.670020 9.447257 10.784628 7.035227 8.824940 7.232090 8.483724 5.609604 10.201773 4.809493 5.365252 3.612243 4.338192 3.302979 9.573891 10.650022 2.145223 1.083341 3.400132 2.158670 3.882617 3.389531 8.865990 6.909670 6.863947 9.427050 7.966699 10.478600 10.968934 10.352511 6.251612 3.340556 4.608432 9.412930 11.543020 0.000000 5.717511 4.887186 7.662161 7.203748 2.624530 9.298338 10.242625 11.172185 6.988089 7.938821 7.957741 7.244762 5.563241 9.445235 4.775018 5.327422 3.588141 4.311480 3.281587 9.934646 11.280200 2.145436 3.400265 1.083361 3.882824 2.158399 3.389486 7.702904 8.082208 7.754978 7.977866 6.307798 9.983903 9.830950 9.811810 6.212335 3.328634 4.589387 9.574162 12.232420 4.283603 0.000000 6.885638 2.868762 9.940207 9.480249 4.551536 10.487107 11.416005 12.476148 8.935411 10.795794 9.087983 10.198068 7.555914 12.180472 6.464342 7.557707 5.253015 6.572937 5.326162 11.205049 12.530012 3.388801 2.154083 3.882230 1.082653 3.410626 2.154833 10.898704 8.922539 8.507902 11.020360 9.622318 12.584702 12.891439 12.240531 8.531741 4.510076 6.915272 10.858201 13.484154 2.495913 4.965472 0.000000 6.866210 2.867635 9.781172 8.972022 4.551506 11.014176 12.084950 12.813858 8.897948 10.081014 9.677602 9.188458 7.521150 11.551279 6.438400 7.530467 5.236146 6.554915 5.312536 11.515924 13.071863 3.388596 3.881992 2.153893 3.410478 1.082599 2.154698 9.971164 9.862008 9.244542 9.803866 8.294929 12.173860 11.933739 11.784594 8.502551 4.501010 6.902163 10.998710 14.081042 4.965211 2.495544 4.301508 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4533579 0.0632805 0.0605267 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= 1.07D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.32D-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= 1324 1324 1324 1324 1324 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97984702622 -2045.06298237009 -0.083135343867 -2045.06289845536 0.000083914726 -2045.06351983908 -0.000621383716 -2045.06357203658 -0.000052197498 -2045.06357888313 -0.000006846552 -2045.06357946748 -0.000000584355 -2045.06357950362 -0.000000036134 -2045.06357950990 -0.000000006284 -2045.06357951024 -0.000000000336 -2045.06357951035 -0.000000000116 -2045.06357951002 0.000000000336 -2045.06357951 12 2.037767495668e+03 -1.018685801286e+04 3.414612105613e+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. PT57664.600S Tue Jul 20 23:56:11 2021 GINC-CIBELES2-329 PAULAPLA 20-Jul-2021 0 Single Point difenoconazole_RS CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0635795 RMSD=4.686e-09 Dipole=-0.9781961,1.5943289,-0.8811201 Quadrupole=-14.3636077,11.2273792,3.1362284,19.8291365,-3.8445065,1.5159609 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0421163694 -0.4191824583 1.9895196224 0 -7.5664973419 1.4088520033 1.1755233878 0 3.4453847055 -0.1879739345 -1.0989168102 0 2.8839248878 0.25134177 1.045198742 0 -2.6716072201 0.9997235677 -2.1087641758 0 3.8763835785 -2.4003233711 0.6350373566 0 4.7646086764 -2.9506332337 -0.2357497261 0 5.7034145522 -2.7090674772 1.8034666556 0 2.4840839334 -0.4812623351 -0.0980940414 0 4.19453959 0.9993348864 -0.7223454058 0 2.5500849809 -1.9857645632 0.2137918991 0 3.4676505569 1.4636407438 0.5447316352 0 1.0744723817 -0.0876948898 -0.5703096864 0 5.6516933857 0.6324895033 -0.5092151547 0 -0.0476414298 -0.0338073075 0.2633729296 0 0.8667693674 0.2242376203 -1.9209618552 0 -1.3103669259 0.3245197068 -0.2044529286 0 -0.3765676548 0.5823364902 -2.4182641488 0 -1.4676742419 0.634577198 -1.5525242526 0 4.4567031378 -2.2602454675 1.8409729659 0 5.8402817659 -3.1198839981 0.5117865872 0 -3.8014941343 1.0831018681 -1.2973875516 0 -4.6266902689 -0.0277950612 -1.1662640806 0 -4.1108164892 2.292465987 -0.6857986593 0 -5.7888818164 0.069270442 -0.4042601722 0 -5.2714115231 2.3958769279 0.077478657 0 -6.0939714681 1.2809141085 0.2086401176 0 4.0883982101 1.7286878311 -1.5291015096 0 2.2949199944 -2.542563482 -0.6858923588 0 1.8393701256 -2.2348298759 0.9992612475 0 4.1340245559 1.8564946374 1.3116852896 0 2.6843132476 2.1955206737 0.3210699214 0 6.0568923307 0.1487495428 -1.4011371678 0 6.2367843008 1.5353470726 -0.30932628 0 5.7580937726 -0.0497183124 0.3379512681 0 1.7146137601 0.1850242101 -2.5915353317 0 -2.1496969764 0.3587198019 0.4758995664 0 -0.5138702686 0.8228407026 -3.4655118566 0 3.9436051762 -1.8367867923 2.689420111 0 6.7466568836 -3.5531521225 0.1168219045 0 -4.3601068682 -0.9569373161 -1.6554025375 0 -3.4492558531 3.1417914931 -0.8068561504 0 -6.444032594 -0.7853830624 -0.2925364256 0 -5.5291487727 3.3304965684 0.5592241213