Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization difenoconazole_RS CONF58 octanol EM64L-G16RevC.01 27-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 scf=xqc 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-2587816/Gau-129382.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587816/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF58 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=25/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=25/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF58 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 1.7339 1.7316 1.4016 1.4276 1.3996 1.4162 1.3595 1.3703 1.3345 1.4392 1.3358 1.3073 1.3105 1.3482 1.5422 1.52 1.5171 1.5078 1.0964 1.0871 1.091 1.0975 1.0897 1.3919 1.3924 1.09 1.0908 1.0911 1.387 1.3817 1.0804 1.387 1.0818 1.3869 1.0822 1.0782 1.079 1.3881 1.3853 1.3851 1.0826 1.3867 1.0822 1.387 1.0813 1.3854 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 26 109.7036 107.561 120.4143 121.2389 109.8142 128.7954 102.6922 102.5747 107.1116 107.3702 110.5319 109.7953 110.1914 111.698 101.8584 110.2978 109.3121 114.816 110.2193 109.9952 111.5735 107.951 108.7815 111.3801 109.3599 107.6803 102.9018 111.5445 108.8607 111.6585 113.4046 108.4045 123.4784 119.7764 116.6866 111.4648 109.7668 111.4056 107.4508 108.5128 108.0993 121.5818 116.0545 122.3619 122.3112 119.367 118.3214 119.145 119.5497 121.3019 119.4344 120.4178 120.1468 123.1216 116.7845 120.0583 110.061 123.2031 126.7315 114.855 121.8402 123.3034 121.0255 118.1421 120.7542 119.5962 120.7468 119.6545 119.731 120.1709 120.0954 119.5118 119.8367 120.6492 119.4034 119.8749 120.7208 119.4598 119.54 120.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.4596 -119.337 118.6027 20.198 142.5362 -96.4039 -19.8635 96.4191 -140.1432 31.7408 -88.0945 152.3301 22.6662 -159.5061 60.7134 -122.477 176.3369 0.4362 -92.5799 30.1155 146.6909 82.4699 -154.8348 -38.2594 -0.5819 -179.8594 -176.084 4.6385 -0.1622 179.4336 0.4431 179.6888 -0.1725 -179.7616 -62.5913 176.6976 57.7993 -178.7108 60.5781 -58.3203 58.7397 -61.9713 179.1303 -171.2571 11.6222 -53.0605 129.8188 69.2622 -107.8585 -31.1027 88.6538 -148.5233 -150.2869 -30.5304 92.2924 84.8388 -155.4047 -32.5818 63.34 -177.7316 -58.0322 177.6968 -63.3748 56.3246 -57.3115 61.6169 -178.6837 2.1032 -177.3889 179.3062 -0.186 177.8624 -2.3787 0.5502 -179.6909 -179.5946 -0.2631 -0.0761 179.2554 -0.644 179.7245 179.5947 -0.0368 177.7527 -0.0066 -1.5666 -179.326 -177.5426 0.3554 2.0899 179.9879 176.7121 -2.7106 -0.0142 -179.4369 -176.2823 3.1137 0.5363 179.9323 -0.3328 -179.7878 179.0962 -0.3588 -0.7024 179.6403 179.9011 0.2438 -179.5691 0.1613 -0.1187 179.6117 -179.911 0.3588 -0.2567 -179.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2740.5329658778 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= 1.12D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.52D-07 NBFU= 709 Berny optimization. local minimum Step number 66 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00148 0.00368 0.00484 0.00609 0.00742 0.01162 0.01500 0.01680 0.02055 0.02195 0.02220 0.02257 0.02260 0.02268 0.02272 0.02274 0.02284 0.02290 0.02305 0.02326 0.02341 0.02476 0.02618 0.02651 0.02680 0.02765 0.03253 0.03863 0.04127 0.04602 0.04778 0.05219 0.05298 0.05611 0.05784 0.05907 0.05982 0.06967 0.07247 0.08440 0.09426 0.09536 0.10271 0.11204 0.11431 0.13155 0.14234 0.14373 0.15182 0.15644 0.15743 0.15869 0.15987 0.15994 0.16010 0.16029 0.16072 0.16091 0.16115 0.16705 0.18062 0.20423 0.20628 0.21629 0.21841 0.22851 0.22905 0.23547 0.23988 0.24162 0.24222 0.24836 0.25232 0.26207 0.26510 0.27521 0.27974 0.28847 0.29350 0.31002 0.31442 0.32453 0.33718 0.34108 0.34463 0.34681 0.34707 0.34744 0.34833 0.34980 0.35133 0.35672 0.35700 0.35750 0.35759 0.35851 0.35920 0.35942 0.36141 0.36225 0.37042 0.37773 0.39105 0.40511 0.40739 0.40876 0.41455 0.43493 0.43902 0.44801 0.45679 0.46095 0.47923 0.48025 0.48298 0.48445 0.49051 0.49721 0.51666 0.53667 0.55607 0.56351 0.56797 0.59508 0.63206 -6.51972560e-11 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 3.34327 3.33950 2.67135 2.73691 2.70374 2.72402 2.60553 2.62478 2.57159 2.74675 2.54319 2.49609 2.50441 2.57403 2.91204 2.89832 2.87541 2.85405 2.07206 2.05346 2.05900 2.06994 2.06116 2.64468 2.64478 2.06468 2.06654 2.06604 2.62887 2.62258 2.04421 2.63114 2.04326 2.62891 2.04683 2.03785 2.03986 2.62666 2.63302 2.63347 2.04713 2.62975 2.04723 2.62797 2.04600 2.63128 2.04590 1.86802 1.89360 2.09441 2.11958 1.91168 2.24808 1.79345 1.79679 1.85607 1.87103 1.94013 1.88802 1.93653 1.96717 1.75895 1.91075 1.89623 2.02556 1.92287 1.93832 1.95575 1.88529 1.90426 1.92648 1.88237 1.90937 1.80955 1.91315 1.89393 1.94331 1.97988 1.91982 2.16745 2.07711 2.03714 1.93018 1.91503 1.93018 1.88853 1.90141 1.89770 2.12891 2.01946 2.13475 2.13507 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0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.34327 3.33950 2.67134 2.73691 2.70374 2.72402 2.60554 2.62478 2.57158 2.74675 2.54319 2.49609 2.50441 2.57403 2.91204 2.89832 2.87541 2.85405 2.07206 2.05346 2.05900 2.06994 2.06116 2.64468 2.64478 2.06468 2.06654 2.06604 2.62887 2.62258 2.04421 2.63114 2.04326 2.62891 2.04683 2.03785 2.03986 2.62666 2.63302 2.63347 2.04713 2.62975 2.04723 2.62797 2.04600 2.63129 2.04590 1.86802 1.89360 2.09441 2.11958 1.91168 2.24808 1.79345 1.79679 1.85607 1.87103 1.94013 1.88802 1.93653 1.96717 1.75894 1.91075 1.89623 2.02556 1.92287 1.93832 1.95575 1.88529 1.90426 1.92648 1.88237 1.90937 1.80955 1.91315 1.89393 1.94331 1.97988 1.91982 2.16745 2.07711 2.03714 1.93018 1.91503 1.93018 1.88853 1.90141 1.89770 2.12891 2.01946 2.13475 2.13507 2.06701 2.08100 2.07693 2.09822 2.10801 2.07991 2.11522 2.08803 2.14003 2.03980 2.10244 1.92267 2.14204 2.21848 2.00014 2.12720 2.15583 2.05215 2.11459 2.11459 2.08739 2.08737 2.10842 2.08461 2.09714 2.10143 2.07775 2.09977 2.10565 2.08008 2.09890 2.10418 2.08167 2.07961 2.12190 -0.46926 -2.48576 1.64041 0.64171 2.78487 -1.37883 0.08049 2.08547 -2.03150 0.31247 -1.76401 2.42222 -0.48606 2.70134 2.24336 -0.96304 3.06386 0.00853 -1.63248 0.49328 2.56737 1.40473 -2.75270 -0.67861 -0.00983 3.13191 -3.05696 0.08478 -0.00470 3.13159 0.00644 -3.13531 -0.00094 -3.13712 -1.16513 3.01607 0.93102 3.12293 1.02094 -1.06410 0.97520 -1.12679 3.07135 -2.97325 0.22885 -0.91159 2.29050 1.20884 -1.87225 -0.57081 1.48482 -2.62155 -2.63195 -0.57632 1.60050 1.42978 -2.79778 -0.62096 1.10559 -3.09560 -1.00225 3.08111 -1.12007 0.97328 -0.98831 1.09369 -3.09614 0.03105 -3.09783 3.11341 -0.01547 3.09149 -0.03463 0.00592 -3.12020 -3.11078 0.02448 0.01884 -3.12908 -0.00004 -3.13415 3.12596 -0.00815 -3.10645 -0.01227 0.04150 3.13568 3.10000 0.00318 -0.04895 3.13741 3.07871 -0.06163 0.00192 -3.13841 -3.08434 0.06207 -0.00988 3.13653 0.00654 -3.14085 -3.13633 -0.00054 0.00917 -3.14074 -3.13725 -0.00397 3.13472 -0.00719 -0.00106 3.14022 3.14056 -0.00072 0.00731 -3.13397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000108 0.000025 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.918069e-11 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 1.7692 1.7672 1.4136 1.4483 1.4308 1.4415 1.3788 1.389 1.3608 1.4535 1.3458 1.3209 1.3253 1.3621 1.541 1.5337 1.5216 1.5103 1.0965 1.0866 1.0896 1.0954 1.0907 1.3995 1.3996 1.0926 1.0936 1.0933 1.3911 1.3878 1.0817 1.3923 1.0812 1.3912 1.0831 1.0784 1.0794 1.39 1.3933 1.3936 1.0833 1.3916 1.0833 1.3907 1.0827 1.3924 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 26 107.0295 108.4954 120.0011 121.4431 109.5311 128.8057 102.7572 102.9484 106.3449 107.2021 111.1613 108.1758 110.9548 112.7106 100.7801 109.478 108.6459 116.0559 110.1722 111.0573 112.0562 108.0193 109.1063 110.3794 107.8517 109.3986 103.6798 109.6155 108.5142 111.3437 113.4389 109.9978 124.1856 119.0097 116.7198 110.5911 109.7234 110.5912 108.2047 108.9428 108.73 121.9776 115.7067 122.3121 122.3305 118.4311 119.2325 118.9995 120.2194 120.7802 119.1699 121.1933 119.6354 122.6151 116.8718 120.4607 110.1608 122.7298 127.1094 114.5996 121.8798 123.5199 117.5794 121.157 121.1569 119.5988 119.5975 120.8037 119.4391 120.1573 120.403 119.0462 120.3081 120.6449 119.1796 120.2582 120.5605 119.2711 119.1529 121.576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -26.8858 -142.4225 93.9892 36.7667 159.5611 -79.0014 4.6103 119.4873 -116.3973 17.9044 -101.0695 138.7839 -27.8481 154.7767 128.5351 -55.1779 175.5463 0.4887 -93.5334 28.2634 147.1 80.4857 -157.7174 -38.8809 -0.563 179.4452 -175.1506 4.8576 -0.269 179.4268 0.3689 -179.6398 -0.0537 -179.7439 -66.7561 172.8087 53.3446 178.9315 58.4963 -60.9679 55.8755 -64.5597 175.9761 -170.3545 13.1121 -52.2305 131.2362 69.2614 -107.2719 -32.7053 85.0736 -150.2039 -150.8001 -33.0211 91.7014 81.9198 -160.3013 -35.5788 63.3452 -177.3651 -57.4249 176.5346 -64.1757 55.7645 -56.6261 62.6636 -177.3962 1.7795 -177.4923 178.3854 -0.8864 177.129 -1.9845 0.3392 -178.7743 -178.2347 1.4029 1.0797 -179.2827 -0.002 -179.5733 179.1046 -0.4667 -177.9867 -0.7032 2.3778 179.6613 177.617 0.1819 -2.8049 179.76 176.3972 -3.5306 0.1102 -179.8177 -176.7199 3.5562 -0.5659 179.7102 0.3746 -179.9576 -179.6984 -0.0306 0.5255 -179.9511 -179.7513 -0.2279 179.6058 -0.4123 -0.0608 179.9211 179.9408 -0.041 0.4189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519516690 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 8.048654 0.000000 4.523326 11.275497 0.000000 2.988592 10.380805 2.253348 0.000000 5.066627 5.853971 6.275085 6.363566 0.000000 4.271358 11.137715 2.851536 3.678042 6.213543 0.000000 4.224673 10.375884 3.876512 4.498034 5.544071 1.334532 0.000000 6.245659 12.205913 4.160593 5.645534 6.857843 2.168639 2.237915 0.000000 3.145836 10.302739 1.401577 1.399575 5.682541 2.466098 3.284347 4.317507 0.000000 5.133797 11.908546 1.427574 2.294955 7.210816 4.144567 5.239284 5.479314 2.313348 0.000000 3.379789 10.912760 2.373452 2.408112 6.387451 1.439171 2.417496 3.570592 1.542165 3.376682 0.000000 4.381894 11.648154 2.286851 1.416239 7.507564 4.333134 5.397269 6.091995 2.271706 1.517106 3.144085 0.000000 2.733453 8.941282 2.401933 2.395377 4.165284 2.959468 3.183618 4.532899 1.520019 3.391368 2.534175 3.513604 0.000000 6.501566 13.385119 2.409308 3.625232 8.501995 4.765924 5.994841 5.720652 3.546114 1.507783 4.209255 2.548558 4.727032 0.000000 1.733898 7.779267 3.715922 2.986348 3.659288 3.729074 3.584863 5.390843 2.565558 4.563416 3.223524 4.334947 1.391920 5.967015 0.000000 3.995274 8.992447 2.717087 3.532725 3.607503 3.457019 3.536965 4.394521 2.520213 3.771358 3.509095 4.370077 1.392420 4.949755 2.370052 0.000000 2.653821 6.564797 4.829753 4.314386 2.415098 4.708126 4.245079 6.031762 3.845159 5.710239 4.478632 5.622844 2.434740 7.114841 1.386998 2.760636 0.000000 4.489255 7.984851 4.094378 4.707925 2.339065 4.492271 4.206251 5.149544 3.809405 5.083274 4.688533 5.643231 2.429962 6.267252 2.757164 1.381715 2.402953 0.000000 3.955109 6.692092 4.974619 5.022116 1.359532 5.026461 4.517858 5.919410 4.326557 5.920731 5.082444 6.173576 2.807754 7.237257 2.391911 2.390836 1.386971 1.386906 0.000000 5.560330 12.188044 3.092294 4.535541 6.944242 1.335837 2.184953 1.310537 3.291352 4.337724 2.502943 4.865060 3.871808 4.574394 4.856640 3.999519 5.752326 5.038956 5.824821 0.000000 5.493315 11.096505 4.477305 5.552511 5.987387 2.063192 1.307334 1.348153 4.235558 5.880165 3.446909 6.292063 4.116517 6.421143 4.668809 4.081835 5.149038 4.619146 5.121671 2.074688 0.000000 5.297118 4.485482 7.296984 7.028279 1.370314 7.207916 6.495113 8.025907 6.546968 8.139350 7.234977 8.247036 5.043200 9.512347 4.224110 4.741847 2.848654 3.583771 2.369041 8.068457 7.058743 0.000000 5.348356 3.986515 7.548201 7.002357 2.401138 7.858251 7.316115 8.910388 6.779913 8.176323 7.649594 8.171455 5.343516 9.609709 4.465065 5.181209 3.222713 4.170367 3.020005 8.779996 8.016395 1.388121 0.000000 6.030738 3.986835 8.351296 8.076153 2.363763 7.863561 6.965113 8.540837 7.532523 9.293818 8.012769 9.357043 6.052234 10.646857 5.142414 5.799879 3.768541 4.641232 3.429193 8.733081 7.447121 1.385265 2.410899 0.000000 6.123529 2.698960 8.795662 8.038241 3.656961 9.031659 8.444066 10.152607 7.941824 9.367844 8.756538 9.231710 6.554470 10.830408 5.539426 6.516223 4.332328 5.541973 4.337253 10.020840 9.190437 2.396783 1.385104 2.780602 0.000000 6.737100 2.698715 9.499654 8.996684 3.634366 9.043112 8.148550 9.835024 8.600203 10.363440 9.083205 10.303024 7.150448 11.766002 6.106171 7.022690 4.759412 5.907624 4.635733 9.985692 8.703885 2.397351 2.782850 1.386722 2.412921 0.000000 6.767545 1.731579 9.686148 8.968294 4.122701 9.560980 8.807943 10.561149 8.770388 10.385234 9.408237 10.235161 7.356175 11.837993 6.265049 7.317707 4.980635 6.271463 4.988704 10.560869 9.488539 2.753912 2.394762 2.393455 1.386973 1.385371 0.000000 5.400638 11.549190 2.067663 2.757297 6.923287 4.900969 5.855391 6.141359 2.869856 1.096370 4.192119 2.157166 3.531889 2.146150 4.655199 3.681580 5.637281 4.844508 5.710803 5.114278 6.475678 7.825167 7.746083 9.064107 8.936569 10.105540 10.037419 0.000000 2.703211 10.405683 3.327605 2.696145 6.340296 2.053652 2.532345 4.186270 2.186894 4.224712 1.087133 3.687812 2.815676 5.164071 3.009241 3.983754 4.235251 4.982722 5.081516 3.304689 3.755651 7.022274 7.421429 7.693898 8.416047 8.665803 8.983417 4.970714 0.000000 4.157679 11.915382 2.602758 2.650279 7.448432 2.067030 3.240663 3.937944 2.164286 3.282121 1.091025 2.930457 3.470096 3.801280 4.213665 4.401345 5.517711 5.661084 6.129151 2.713897 4.096929 8.297058 8.656449 9.095167 9.749922 10.149279 10.436971 4.270106 1.758591 0.000000 4.820632 12.449882 2.798935 2.086125 8.330824 4.334772 5.503358 6.084624 2.785074 2.176066 3.124114 1.097535 4.214824 2.652654 4.999682 5.138536 6.352543 6.457576 6.977076 4.792133 6.374722 9.078730 9.071062 10.116947 10.111451 11.066976 11.053268 3.049989 3.641127 2.547884 0.000000 4.771060 11.705201 3.219838 2.047150 7.929944 5.382336 6.387151 7.158445 3.174958 2.191408 4.150412 1.089655 4.188879 3.106945 4.846050 5.023072 6.057413 6.194052 6.641447 5.945564 7.321069 8.559648 8.307703 9.726923 9.287605 10.583183 10.373359 2.397550 4.563150 3.958245 1.774006 0.000000 7.129197 13.639988 2.715128 4.394618 8.494551 5.014554 6.173354 5.581304 4.054505 2.159715 4.742084 3.490780 5.027442 1.090020 6.360428 4.949494 7.385507 6.187835 7.305002 4.593442 6.401431 9.597366 9.765812 10.733155 11.043430 11.912195 12.041644 2.483362 5.770897 4.454156 3.698249 4.044903 0.000000 7.098472 13.934125 3.349506 4.123473 9.267298 5.776620 7.012103 6.803336 4.351287 2.139092 5.080866 2.828475 5.526482 1.090805 6.687298 5.801327 7.842754 7.084318 8.010145 5.639441 7.492352 10.214328 10.188069 11.399325 11.362314 12.465592 12.437554 2.485831 5.954992 4.600392 2.890017 3.023102 1.758160 0.000000 6.582732 13.841855 2.674021 3.814276 8.945463 4.414932 5.721827 5.340335 3.655704 2.159833 3.903341 2.800436 5.005029 1.091137 6.206625 5.363135 7.430580 6.726236 7.648451 4.137015 6.117865 9.962648 10.148886 11.016109 11.361028 12.148148 12.294313 3.064103 4.854814 3.267014 2.485622 3.527007 1.770313 1.766339 0.000000 4.870124 9.982909 2.322587 3.792949 4.457095 3.491258 3.814332 4.099676 2.704023 3.364427 3.682970 4.305477 2.140438 4.311690 3.356193 1.080367 3.840835 2.119600 3.360919 3.678329 4.119088 5.669791 6.111169 6.727051 7.469017 7.984643 8.295803 3.269285 4.399232 4.400016 5.031924 5.010434 4.124849 5.205693 4.769511 0.000000 2.752068 5.715159 5.798414 5.003198 2.700560 5.489945 4.916432 6.859931 4.703138 6.622405 5.200999 6.365506 3.403837 8.054208 2.138717 3.842191 1.081820 3.391686 2.157112 6.614807 5.862913 2.603223 2.872417 3.298345 3.717776 4.064366 4.228652 6.559236 4.762958 6.220655 7.053981 6.722818 8.388659 8.742643 8.338775 4.922453 0.000000 5.571291 8.323216 4.694204 5.611339 2.558472 5.173354 4.870972 5.443637 4.663449 5.649012 5.536447 6.409196 3.406149 6.693709 3.839314 2.143431 3.384467 1.082162 2.145250 5.496161 5.028370 3.883085 4.537969 4.881177 5.910975 6.179670 6.602274 5.318202 5.928507 6.462697 7.235738 6.950989 6.443778 7.510858 7.208355 2.442224 4.289933 0.000000 6.114757 12.995546 2.926697 4.563460 7.712000 2.127092 3.211497 2.137823 3.473903 3.928830 2.837658 4.568698 4.349206 3.839489 5.472069 4.480863 6.474336 5.647796 6.543749 1.078229 3.132048 8.855371 9.472943 9.612110 10.734594 10.863478 11.364788 4.783733 3.786674 2.677047 4.381868 5.638630 3.828428 4.879976 3.285278 3.972566 7.377494 6.063109 0.000000 6.063857 10.928182 5.455525 6.477008 5.936592 3.103160 2.088441 2.139872 5.166945 6.874710 4.432393 7.296833 4.824971 7.448446 5.197182 4.658277 5.425590 4.909460 5.285150 3.116220 1.078965 6.970695 8.061235 7.177909 9.188318 8.428947 9.342421 7.401326 4.605419 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4.972992 6.200999 5.072544 10.677028 9.996651 3.377321 2.139673 3.861946 1.081348 3.393622 2.149917 9.118544 8.919506 10.201020 10.314901 9.338322 11.347307 11.530733 11.673181 8.003459 4.376687 6.589871 11.327068 10.070189 2.458758 4.944168 0.000000 7.489766 2.850502 10.360603 9.875238 4.502352 9.681444 8.693181 10.374219 9.434953 11.284106 9.798082 11.208699 8.004762 12.669649 6.943030 7.887964 5.621044 6.772815 5.519839 10.614690 9.186344 3.377337 3.864210 2.141545 3.394369 1.081361 2.149234 11.075291 9.330332 10.867106 11.928034 11.527821 12.811969 13.401944 13.002715 8.842052 4.890108 7.013465 11.539877 8.807151 4.946748 2.468039 4.289361 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444117 0.0749845 0.0698119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.407734 6.465606 1.453515 2.455235 3.605791 1.540985 3.546261 0.000000 4.431969 12.031088 2.288505 1.441491 7.275432 4.588673 5.615223 6.350593 2.330983 1.521602 3.404937 0.000000 2.776887 8.996043 2.432273 2.443138 4.191472 2.975689 3.236397 4.525865 1.533723 3.155632 2.559664 3.405584 0.000000 6.546985 13.454187 2.416059 3.674298 8.053730 5.183636 6.352361 6.179906 3.613666 1.510298 4.577744 2.571988 4.553509 0.000000 1.769180 7.846250 3.754787 3.041299 3.680928 3.740772 3.600809 5.363147 2.592874 4.337073 3.269975 4.239365 1.399505 5.807356 0.000000 4.044876 9.034179 2.739787 3.586109 3.633141 3.470895 3.617561 4.366998 2.528441 3.432977 3.526095 4.191174 1.399555 4.603719 2.383008 0.000000 2.683356 6.641637 4.868409 4.374038 2.430868 4.721929 4.268785 5.981929 3.873205 5.405881 4.531349 5.468598 2.444429 6.840557 1.391137 2.773449 0.000000 4.538825 8.027098 4.122558 4.773580 2.360159 4.499273 4.272844 5.084133 3.826548 4.701968 4.715805 5.431688 2.441778 5.839055 2.772104 1.387809 2.416157 0.000000 3.991702 6.753650 5.005208 5.084819 1.378789 5.030575 4.556461 5.844898 4.346251 5.549017 5.120312 5.967916 2.814531 6.846111 2.398318 2.396531 1.392339 1.391161 0.000000 5.588420 11.223965 3.143550 4.580220 6.930258 1.345796 2.210780 1.325275 3.303537 4.568011 2.524999 5.148060 3.855127 5.077931 4.839978 3.951744 5.720079 4.970913 5.763078 0.000000 5.477553 9.617305 4.597198 5.612054 6.036590 2.095326 1.320874 1.362118 4.285112 6.023336 3.492062 6.523190 4.147481 6.812653 4.659844 4.127819 5.130221 4.634037 5.105159 2.102547 0.000000 5.342900 4.522500 7.365903 7.222505 1.388974 6.937295 6.117507 7.534886 6.583577 7.921226 7.139349 8.217951 5.073084 9.237171 4.254734 4.766229 2.881192 3.604015 2.396971 7.712419 6.546255 0.000000 6.145096 4.026075 8.446854 8.123378 2.376750 8.228094 7.450096 8.909826 7.650520 8.842931 8.309749 9.066367 6.141793 10.171609 5.233070 5.875691 3.847868 4.698764 3.490768 9.040650 7.927794 1.389970 0.000000 5.326896 4.025369 7.598088 7.463241 2.423474 6.618235 5.592340 7.100725 6.720508 8.361384 6.974061 8.600735 5.306317 9.687688 4.437113 5.139859 3.215734 4.140473 3.009560 7.417426 5.961009 1.393335 2.424341 0.000000 6.848037 2.731319 9.604538 9.143285 3.656152 9.122135 8.224089 9.795209 8.706200 10.058198 9.222550 10.179225 7.233902 11.426185 6.195039 7.089156 4.840063 5.958007 4.694496 9.992221 8.703836 2.405732 1.393574 2.799245 0.000000 6.114032 2.731145 8.860392 8.553609 3.684445 7.693331 6.580007 8.178072 7.893392 9.631035 8.031036 9.759072 6.531962 10.991612 5.530382 6.486815 4.346424 5.524324 4.343545 8.544565 6.953094 2.404984 2.796570 1.391604 2.429127 0.000000 6.817082 1.767187 9.770139 9.319050 4.142536 8.868680 7.827968 9.454716 8.795274 10.394629 9.080761 10.475959 7.383528 11.780665 6.303720 7.331163 5.026564 6.282406 5.017200 9.754597 8.261236 2.755320 2.399549 2.401004 1.390663 1.392416 0.000000 5.068592 11.535409 2.077341 2.763358 6.122418 4.820733 5.669101 6.073171 2.695791 1.096489 4.149411 2.160612 3.000327 2.161785 4.099272 3.021874 4.959720 4.104374 4.955063 5.118669 6.309247 7.296830 8.129043 7.891255 9.395370 9.184646 9.850327 0.000000 2.764081 9.960743 3.324796 2.652326 6.457657 2.066558 2.559297 4.225117 2.172938 4.336445 1.086642 3.905240 2.847610 5.487026 3.070530 4.020873 4.316261 5.039970 5.152465 3.332588 3.797341 6.940022 8.062454 6.670275 8.852901 7.596907 8.627833 4.849856 0.000000 4.259840 11.576623 2.546585 2.635063 7.507831 2.082464 3.281112 3.981208 2.142718 3.560719 1.089578 3.298208 3.477278 4.321570 4.262449 4.382577 5.569238 5.657163 6.150855 2.742277 4.148002 8.216785 9.373139 8.063022 10.295247 9.109661 10.159030 4.391986 1.776080 0.000000 5.067628 12.893187 2.759893 2.082752 8.267129 4.804780 5.961441 6.550336 2.926575 2.174474 3.584518 1.095365 4.245674 2.689947 5.084872 5.066746 6.384786 6.369943 6.932413 5.265144 6.841553 9.179067 10.068098 9.470653 11.147490 10.602883 11.374388 3.059414 4.097485 3.138083 0.000000 4.655521 12.131163 3.233171 2.065449 7.438616 5.559596 6.487106 7.347153 3.169756 2.196647 4.344781 1.090720 3.936647 3.127517 4.558459 4.697356 5.674356 5.790971 6.208455 6.182000 7.442670 8.363923 9.067855 8.876877 10.180351 10.003116 10.590800 2.414734 4.699331 4.313697 1.790715 0.000000 7.088370 13.515773 2.703681 4.423019 7.929561 5.316672 6.415659 5.941011 4.055510 2.153002 4.994952 3.503463 4.778910 1.092581 6.114276 4.510507 7.012071 5.647681 6.804276 4.994325 6.680787 9.181946 10.146875 9.649467 11.439789 10.995850 11.806421 2.485771 5.981595 4.839813 3.724068 4.062059 0.000000 7.084941 14.030515 3.363425 4.180070 8.603476 6.197599 7.345698 7.265246 4.405291 2.142814 5.472458 2.862367 5.269195 1.093565 6.423375 5.340493 7.419525 6.493236 7.443427 6.159972 7.861201 9.800598 10.630792 10.359065 11.903113 11.655256 12.354230 2.511438 6.300219 5.200529 2.957702 3.054206 1.770922 0.000000 6.810295 13.998902 2.657199 3.855687 8.770824 5.055084 6.335063 6.044601 3.811495 2.153546 4.437730 2.812776 5.006331 1.093301 6.253397 5.210296 7.397577 6.525917 7.506146 4.862425 6.777553 9.897070 10.896419 10.224484 12.106153 11.498514 12.362631 3.070084 5.364576 3.936275 2.508004 3.536091 1.778926 1.777364 0.000000 4.911213 10.016833 2.319514 3.825151 4.494264 3.488305 3.896065 4.077545 2.687112 3.035313 3.664369 4.122719 2.137882 3.930314 3.363991 1.081748 3.855135 2.135998 3.374807 3.612639 4.181953 5.699123 6.809740 6.066033 8.053827 7.430734 8.304522 2.708701 4.399711 4.331348 4.901910 4.731140 3.650604 4.737193 4.540806 0.000000 2.782272 5.809027 5.842366 5.066019 2.699191 5.516427 4.938047 6.817240 4.740536 6.334356 5.272763 6.228273 3.417995 7.801803 2.149067 3.854655 1.081248 3.399416 2.156045 6.598157 5.841102 2.628175 3.369120 2.881366 4.148178 3.753612 4.290358 5.894495 4.867840 6.301838 7.120869 6.341542 8.032577 8.335084 8.340078 4.936349 0.000000 5.621350 8.340237 4.729728 5.684829 2.566760 5.182634 4.946223 5.372489 4.685754 5.260525 5.563036 6.187554 3.423987 6.208376 3.855181 2.157839 3.393673 1.083134 2.144454 5.421600 5.050762 3.885299 4.909806 4.497427 6.200192 5.876940 6.588391 4.597384 5.985267 6.451689 7.114490 6.542982 5.835499 6.844338 6.946559 2.477143 4.290084 0.000000 6.155860 12.196599 2.925757 4.601007 7.653402 2.131535 3.236846 2.154948 3.464422 4.218707 2.849982 4.878974 4.304584 4.435993 5.443426 4.382290 6.423195 5.531547 6.448278 1.078386 3.160464 8.535985 9.832382 8.347718 10.848340 9.516581 10.689320 4.909630 3.810119 2.699899 4.845768 5.947649 4.336968 5.521415 4.076433 3.837004 7.347838 5.931539 0.000000 6.029993 9.125287 5.586131 6.537377 6.010106 3.136445 2.101420 2.155106 5.221571 6.988049 4.479297 7.504715 4.866552 7.804548 5.188593 4.730256 5.409147 4.953234 5.284521 3.144596 1.079446 6.364791 7.747097 5.620300 8.414175 6.502963 7.855568 7.183199 4.649649 5.184218 7.873651 8.383620 7.617329 8.844418 7.816799 4.872030 6.012006 5.263569 4.174181 0.000000 6.476016 4.890198 8.511254 8.192994 2.585163 8.653943 8.010489 9.385663 7.808884 8.741661 8.643598 9.001228 6.306382 10.026958 5.492100 5.963028 4.157979 4.776621 3.695527 9.431898 8.507885 2.143114 1.083296 3.399413 2.159111 3.879721 3.389557 7.930437 8.470802 9.674597 10.046036 8.900034 9.989923 10.390634 10.829520 6.845923 3.794204 4.905940 10.141562 8.415806 0.000000 5.040574 4.884220 6.963209 7.003232 2.668939 5.720175 4.625408 6.079789 6.119869 7.868128 6.222024 8.161638 4.790371 9.149265 4.077260 4.617011 3.073883 3.763823 2.860755 6.467198 4.914517 2.152131 3.402774 1.083349 3.882546 2.153167 3.388306 7.502711 5.964333 7.301923 8.968158 8.560942 9.085719 9.902217 9.609955 5.480887 3.007738 4.157730 7.432631 4.539892 4.287298 0.000000 7.635324 2.872120 10.481881 9.932822 4.527398 10.133897 9.269485 10.852876 9.586825 10.841792 10.168076 10.925639 8.119846 12.208873 7.060522 7.983181 5.720414 6.844302 5.594366 11.019285 9.774132 3.390018 2.153399 3.881929 1.082696 3.409184 2.154320 10.130108 9.783609 11.229320 11.913409 10.841679 12.238187 12.621128 12.927150 8.943287 4.987994 7.052433 11.853531 9.495900 2.494714 4.965237 0.000000 6.443550 2.869586 9.252379 8.959130 4.568919 7.759411 6.547478 8.145851 8.251343 10.135483 8.188899 10.228707 6.991074 11.484201 6.008581 7.020748 4.973027 6.168626 5.069974 8.599926 6.857736 3.389853 3.879196 2.151057 3.408284 1.082646 2.154973 9.785421 7.694635 9.243438 11.002504 10.550005 11.498117 12.208256 11.908065 7.933349 4.404153 6.545113 9.619816 6.301619 4.962363 2.485410 4.300846 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203630 0.0778479 0.0732989 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= 720 720 720 720 720 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 2712.3032845995 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 -0.0512632921 PCM SMD-Coulomb. Total charges None 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 2714.4910177753 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 -0.0515349201 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2715.4208036481 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 -0.0515585109 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2715.0217754466 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 -0.0515182905 PCM SMD-Coulomb. Total charges None 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 2716.7091877636 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 -0.0515526539 PCM SMD-Coulomb. Total charges None 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 2719.5363176113 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 -0.0516050029 PCM SMD-Coulomb. Total charges None 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 2720.8931480232 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 -0.0516380964 PCM SMD-Coulomb. Total charges None 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 2721.1677566624 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 -0.0516360993 PCM SMD-Coulomb. Total charges None 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 2722.7392210315 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 -0.0516769651 PCM SMD-Coulomb. Total charges None 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 2722.3539006253 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 -0.0516547848 PCM SMD-Coulomb. Total charges None 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 2724.6284712970 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 -0.0517854671 PCM SMD-Coulomb. Total charges None 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 2723.7067022843 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 -0.0517101322 PCM SMD-Coulomb. Total charges None 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 2725.9455745409 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 -0.0518294677 PCM SMD-Coulomb. Total charges None 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 2726.1263078733 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 -0.0518315186 PCM SMD-Coulomb. Total charges None 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 2726.2575391194 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 -0.0518322979 PCM SMD-Coulomb. Total charges None 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 2726.3900923119 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 -0.0518393612 PCM SMD-Coulomb. Total charges None 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 2726.2563739721 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 -0.0518300912 PCM SMD-Coulomb. Total charges None 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 2726.2487392187 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 -0.0518341527 PCM SMD-Coulomb. Total charges None 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 2726.2471625424 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 -0.0518357921 PCM SMD-Coulomb. Total charges None 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 2726.2832189189 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 -0.0518366913 PCM SMD-Coulomb. Total charges None 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 2727.2639148826 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 -0.0518659075 PCM SMD-Coulomb. Total charges None 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 2728.1917340685 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 -0.0518968533 PCM SMD-Coulomb. Total charges None 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 2736.4082453662 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 -0.0522044254 PCM SMD-Coulomb. Total charges None 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 2729.7300991454 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 -0.0519578893 PCM SMD-Coulomb. Total charges None 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 2734.4687537373 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 -0.0520897684 PCM SMD-Coulomb. Total charges None 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 2738.3564620419 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 -0.0501362884 PCM SMD-Coulomb. Total charges None 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 2732.8390108372 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 -0.0503877264 PCM SMD-Coulomb. Total charges None 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 2729.3058460490 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 -0.0508616921 PCM SMD-Coulomb. Total charges None 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 2730.8167698562 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 -0.0514835596 PCM SMD-Coulomb. Total charges None 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 2736.1106897906 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 -0.0520916416 PCM SMD-Coulomb. Total charges None 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 2726.2525116634 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 -0.0518342753 PCM SMD-Coulomb. Total charges None 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 2741.9405045612 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 -0.0518981383 PCM SMD-Coulomb. Total charges None 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 2735.5999145008 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 -0.0521131588 PCM SMD-Coulomb. Total charges None 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 2727.9305572505 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 -0.0518817695 PCM SMD-Coulomb. Total charges None 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 2758.9709860521 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 -0.0529809720 PCM SMD-Coulomb. Total charges None 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 2732.6501343501 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 -0.0520420809 PCM SMD-Coulomb. Total charges None 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 2726.9511294009 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 -0.0518563916 PCM SMD-Coulomb. Total charges None 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 2730.3801183430 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 -0.0519424536 PCM SMD-Coulomb. Total charges None 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 2731.4721854252 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 -0.0520041433 PCM SMD-Coulomb. Total charges None 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 2731.1715587349 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 -0.0519113532 PCM SMD-Coulomb. Total charges None 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 2727.2068343979 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 -0.0518047565 PCM SMD-Coulomb. Total charges None 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 2729.8440447439 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 -0.0519033965 PCM SMD-Coulomb. Total charges None 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 2730.1826764836 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 -0.0518942011 PCM SMD-Coulomb. Total charges None 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 2723.8266287273 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 -0.0517913225 PCM SMD-Coulomb. Total charges None 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 2724.0743336126 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 -0.0514125747 PCM SMD-Coulomb. Total charges None 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 2734.2988911075 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 -0.0519653875 PCM SMD-Coulomb. Total charges None 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 2731.1408282160 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 -0.0519082113 PCM SMD-Coulomb. Total charges None 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 2748.7471405809 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 -0.0523256994 PCM SMD-Coulomb. Total charges None 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 2736.0973632219 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 -0.0520763562 PCM SMD-Coulomb. Total charges None 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 2738.1187936841 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 -0.0521302692 PCM SMD-Coulomb. Total charges None 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 2733.2636850146 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 -0.0519819727 PCM SMD-Coulomb. Total charges None 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 2735.7084783593 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 -0.0520573829 PCM SMD-Coulomb. Total charges None 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 2736.4958135742 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 -0.0520722727 PCM SMD-Coulomb. Total charges None 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 2735.8475951768 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 -0.0520534044 PCM SMD-Coulomb. Total charges None 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 2734.2114095618 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 -0.0520029616 PCM SMD-Coulomb. Total charges None 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 2734.5402049014 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 -0.0520298907 PCM SMD-Coulomb. Total charges None 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 2734.3732725432 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 -0.0520112524 PCM SMD-Coulomb. Total charges None 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 2734.2109330746 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 -0.0520108457 PCM SMD-Coulomb. Total charges None 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 2734.4241271368 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 -0.0520201183 PCM SMD-Coulomb. Total charges None 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 2734.3612341374 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 -0.0520133139 PCM SMD-Coulomb. Total charges None 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 2734.3879645506 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 -0.0520145259 PCM SMD-Coulomb. Total charges None 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 2734.3869296916 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 -0.0520148634 PCM SMD-Coulomb. Total charges None 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 2734.3834370382 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 -0.0520143397 PCM SMD-Coulomb. Total charges None 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 2734.3668991008 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 -0.0520135727 PCM SMD-Coulomb. Total charges None 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 2734.3850944965 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 -0.0520146370 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= 1.17D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.73D-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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37565416437 -2044.62747432615 -0.251820161777 -2044.93373641219 -0.306262086046 -2044.95494840541 -0.021211993219 -2044.96757489482 -0.012626489403 -2044.96803772478 -0.000462829960 -2044.96810888476 -0.000071159980 -2044.96811208609 -0.000003201339 -2044.96811237911 -0.000000293020 -2044.96811243441 -0.000000055295 -2044.96811243793 -0.000000003521 -2044.96811243846 -0.000000000528 -2044.96811243840 0.000000000055 -2044.96811243846 -0.000000000053 -2044.96811243858 -0.000000000128 -2044.96811244 15 2.039014332974e+03 -1.029032684326e+04 3.465867979770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.57193212e+00 -1.91657966e+00 -6.63212902e-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 -0.001314428 0.002363940 0.016182847 -0.012990311 0.005773824 0.006301999 0.004881424 -0.008605100 -0.010828015 -0.004607459 0.008844707 0.010697855 -0.001308231 -0.006019298 -0.010705634 0.008801506 0.007899210 0.004136515 -0.017596976 0.000199333 0.008511427 0.003090928 -0.011253669 -0.010566598 -0.009399617 -0.008502981 0.000441683 0.006656652 0.008325684 -0.001979814 0.003780334 0.001650663 0.009287288 0.011167970 0.007372032 0.001465104 0.000414168 0.000768516 -0.000711629 0.003833068 -0.000329832 -0.001668876 -0.001545701 -0.001125072 -0.006285656 0.003302463 -0.000548134 -0.004622696 -0.004066127 0.000289586 0.003415123 0.000769938 -0.001247826 -0.004406131 0.006682122 0.001326251 0.001984215 0.015905159 0.006051456 -0.001355211 -0.010847897 -0.013526370 -0.005382644 -0.006032306 0.002357925 0.004165213 0.002713138 0.003860275 -0.001680010 -0.000345315 -0.004522375 -0.001331546 0.000513701 0.005057806 0.000584206 -0.003365423 -0.003810878 0.001148400 0.006610361 -0.003038508 -0.003199684 -0.001914138 -0.000487185 0.000035528 -0.001052173 0.000796776 -0.001004547 0.000125471 0.001608622 -0.002054382 -0.000899453 -0.001920658 -0.000067006 -0.001410828 0.000577043 -0.000049787 -0.001170578 -0.000926063 -0.001807870 0.000848586 0.002349024 0.000380012 -0.000561910 -0.001505174 0.001451117 0.001873242 -0.000045461 0.000837008 -0.000360460 -0.000000982 -0.001051835 -0.001442014 -0.000167547 -0.000526928 -0.000291389 0.001106738 0.000356112 -0.000543270 -0.000295878 -0.000081698 0.001443018 -0.000903731 -0.000291866 0.001398474 -0.000614264 -0.000484090 -0.000591202 0.001099881 0.000346836 -0.001154519 -0.000282307 0.000415665 0.017596976 0.005176323 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97443713407 -2044.97457105557 -0.000133921501 -2044.97457028673 0.000000768845 -2044.97457259617 -0.000002309438 -2044.97457261405 -0.000000017885 -2044.97457263158 -0.000000017527 -2044.97457263209 -0.000000000507 -2044.97457263238 -0.000000000292 -2044.97457263218 0.000000000201 -2044.97457263243 -0.000000000250 -2044.97457263 10 2.038183845874e+03 -1.027734048389e+04 3.459853067203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1202033.900S Wed Jul 28 16:19:58 2021 -1.93315693e+00 -1.80792851e+00 -6.18072676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9745726 8.229E-9 1.307E-6 13.7307931,-7.3991179,-6.3316752,8.3530035,2.6439595,-8.1697671 C01 [X(C19H17Cl2N3O3)] 2.1381438 1.5815405 -0.5610578 0.000000035 -0.000000509 -0.000000134 0.000000509 -0.000003633 0.000001817 -0.000000169 0.000001166 -0.000000042 0.000000824 0.000000999 -0.000000822 -0.000001409 -0.000000431 0.000000809 0.000000426 0.000000022 -0.000001841 0.000002251 0.000000073 0.000000002 0.000000899 0.000000616 -0.000001141 0.000001602 0.000000852 -0.000000756 -0.000000052 0.000002010 -0.000001711 0.000000999 0.000000871 -0.000000582 -0.000001463 0.000001154 0.000000107 -0.000001503 0.000000507 -0.000001029 -0.000000886 0.000002168 -0.000001173 -0.000000290 0.000000084 0.000001453 0.000000481 0.000000751 0.000000237 -0.000000353 -0.000000315 0.000000226 -0.000000736 -0.000000020 0.000000254 0.000000550 -0.000001304 -0.000000023 0.000001304 0.000001353 -0.000000680 0.000002352 0.000000256 -0.000001388 -0.000000929 -0.000000622 0.000001326 -0.000000109 -0.000001944 0.000001358 -0.000000081 -0.000002504 0.000001255 -0.000001258 -0.000003014 0.000002231 0.000001220 -0.000002840 0.000000779 -0.000001816 -0.000002024 0.000002072 -0.000000982 0.000001341 -0.000000442 0.000001111 0.000000584 -0.000000667 0.000001106 0.000000723 -0.000001117 0.000000111 0.000001826 -0.000001110 -0.000000911 0.000001429 -0.000000207 -0.000000598 0.000002564 -0.000001244 -0.000001197 0.000002755 -0.000001011 -0.000000193 0.000002484 -0.000001425 -0.000000401 0.000000838 -0.000000434 -0.000000680 -0.000001278 0.000000738 -0.000000893 0.000000321 0.000000225 0.000001332 0.000001468 -0.000001495 0.000001661 -0.000000074 -0.000000667 -0.000001743 -0.000001620 0.000001731 0.000000292 -0.000001649 0.000000753 -0.000001191 -0.000002739 0.000002268 0.000000775 -0.000002697 0.000001502 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-COPERNICIO PAULAPLA Optimization difenoconazole_RS CONF58 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 CONF58 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/CONF58/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 1.7692 1.7672 1.4136 1.4483 1.4308 1.4415 1.3788 1.389 1.3608 1.4535 1.3458 1.3209 1.3253 1.3621 1.541 1.5337 1.5216 1.5103 1.0965 1.0866 1.0896 1.0954 1.0907 1.3995 1.3996 1.0926 1.0936 1.0933 1.3911 1.3878 1.0817 1.3923 1.0812 1.3912 1.0831 1.0784 1.0794 1.39 1.3933 1.3936 1.0833 1.3916 1.0833 1.3907 1.0827 1.3924 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 -26.8858 -142.4225 93.9892 36.7667 159.5611 -79.0014 4.6103 119.4873 -116.3973 17.9044 -101.0695 138.7839 -27.8481 154.7767 128.5351 -55.1779 175.5463 0.4887 -93.5334 28.2634 147.1 80.4857 -157.7174 -38.8809 -0.563 179.4452 -175.1506 4.8576 -0.269 179.4268 0.3689 -179.6398 -0.0537 -179.7439 -66.7561 172.8087 53.3446 178.9315 58.4963 -60.9679 55.8755 -64.5597 175.9761 -170.3545 13.1121 -52.2305 131.2362 69.2614 -107.2719 -32.7053 85.0736 -150.2039 -150.8001 -33.0211 91.7014 81.9198 -160.3013 -35.5788 63.3452 -177.3651 -57.4249 176.5346 -64.1757 55.7645 -56.6261 62.6636 -177.3962 1.7795 -177.4923 178.3854 -0.8864 177.129 -1.9845 0.3392 -178.7743 -178.2347 1.4029 1.0797 -179.2827 -0.002 -179.5733 179.1046 -0.4667 -177.9867 -0.7032 2.3778 179.6613 177.617 0.1819 -2.8049 179.76 176.3972 -3.5306 0.1102 -179.8177 -176.7199 3.5562 -0.5659 179.7102 0.3746 -179.9576 -179.6984 -0.0306 0.5255 -179.9511 -179.7513 -0.2279 179.6058 -0.4123 -0.0608 179.9211 179.9408 -0.041 0.4189 -179.563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00148 0.00268 0.00314 0.00488 0.00680 0.00829 0.01090 0.01354 0.01608 0.01673 0.01756 0.01808 0.01841 0.01938 0.02112 0.02151 0.02317 0.02345 0.02492 0.02529 0.02631 0.02736 0.02744 0.02941 0.02985 0.03091 0.03517 0.03607 0.03802 0.04226 0.04261 0.04458 0.04494 0.04747 0.04998 0.05192 0.05787 0.05856 0.07143 0.07307 0.08118 0.08702 0.09135 0.09954 0.10834 0.10862 0.10879 0.10937 0.11386 0.11646 0.11658 0.11666 0.11783 0.12160 0.12230 0.12397 0.12481 0.14181 0.14797 0.15176 0.15392 0.15814 0.17343 0.17442 0.17600 0.18214 0.19314 0.19704 0.19746 0.20662 0.21112 0.21587 0.22230 0.22684 0.23188 0.23586 0.24252 0.24472 0.24780 0.25069 0.25463 0.27279 0.28190 0.29005 0.29750 0.30537 0.31161 0.31536 0.32697 0.33276 0.33458 0.33539 0.33616 0.33640 0.34323 0.34478 0.34573 0.35307 0.35866 0.35941 0.36034 0.36117 0.36193 0.36226 0.36475 0.36581 0.36896 0.37290 0.37737 0.38537 0.40340 0.40652 0.41526 0.43141 0.44405 0.44915 0.45979 0.46606 0.46766 0.48291 0.49831 0.50950 0.51682 0.52461 0.55573 Angle between quadratic step and forces= 75.27 degrees. 1 2 0.00005246 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 3.34327 3.33950 2.67135 2.73691 2.70374 2.72402 2.60553 2.62478 2.57159 2.74675 2.54319 2.49609 2.50441 2.57403 2.91204 2.89832 2.87541 2.85405 2.07206 2.05346 2.05900 2.06994 2.06116 2.64468 2.64478 2.06468 2.06654 2.06604 2.62887 2.62258 2.04421 2.63114 2.04326 2.62891 2.04683 2.03785 2.03986 2.62666 2.63302 2.63347 2.04713 2.62975 2.04723 2.62797 2.04600 2.63128 2.04590 1.86802 1.89360 2.09441 2.11958 1.91168 2.24808 1.79345 1.79679 1.85607 1.87103 1.94013 1.88802 1.93653 1.96717 1.75895 1.91075 1.89623 2.02556 1.92287 1.93832 1.95575 1.88529 1.90426 1.92648 1.88237 1.90937 1.80955 1.91315 1.89393 1.94331 1.97988 1.91982 2.16745 2.07711 2.03714 1.93018 1.91503 1.93018 1.88853 1.90141 1.89770 2.12891 2.01946 2.13475 2.13507 2.06701 2.08100 2.07693 2.09822 2.10801 2.07991 2.11522 2.08803 2.14004 2.03980 2.10244 1.92267 2.14204 2.21848 2.00014 2.12720 2.15583 2.05215 2.11459 2.11459 2.08739 2.08737 2.10842 2.08461 2.09714 2.10143 2.07775 2.09977 2.10565 2.08008 2.09890 2.10418 2.08167 2.07961 2.12190 -0.46925 -2.48574 1.64042 0.64170 2.78487 -1.37883 0.08047 2.08545 -2.03152 0.31249 -1.76400 2.42224 -0.48604 2.70136 2.24336 -0.96304 3.06386 0.00853 -1.63247 0.49329 2.56738 1.40474 -2.75269 -0.67860 -0.00983 3.13191 -3.05695 0.08478 -0.00470 3.13159 0.00644 -3.13531 -0.00094 -3.13712 -1.16511 3.01608 0.93104 3.12294 1.02095 -1.06409 0.97521 -1.12678 3.07136 -2.97325 0.22885 -0.91159 2.29050 1.20884 -1.87225 -0.57082 1.48482 -2.62155 -2.63196 -0.57633 1.60049 1.42977 -2.79779 -0.62097 1.10558 -3.09560 -1.00225 3.08111 -1.12008 0.97327 -0.98831 1.09369 -3.09615 0.03106 -3.09783 3.11341 -0.01547 3.09148 -0.03464 0.00592 -3.12020 -3.11078 0.02448 0.01884 -3.12907 -0.00004 -3.13415 3.12597 -0.00815 -3.10645 -0.01227 0.04150 3.13568 3.10000 0.00318 -0.04896 3.13740 3.07871 -0.06162 0.00192 -3.13841 -3.08434 0.06207 -0.00988 3.13653 0.00654 -3.14085 -3.13633 -0.00053 0.00917 -3.14074 -3.13725 -0.00398 3.13471 -0.00720 -0.00106 3.14021 3.14056 -0.00072 0.00731 -3.13397 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-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 3.34326 3.33950 2.67134 2.73691 2.70374 2.72402 2.60554 2.62478 2.57158 2.74675 2.54319 2.49609 2.50441 2.57403 2.91204 2.89832 2.87542 2.85405 2.07206 2.05346 2.05900 2.06994 2.06116 2.64468 2.64477 2.06468 2.06654 2.06604 2.62887 2.62258 2.04421 2.63114 2.04326 2.62891 2.04683 2.03785 2.03986 2.62666 2.63302 2.63347 2.04713 2.62975 2.04723 2.62797 2.04600 2.63129 2.04591 1.86802 1.89360 2.09441 2.11958 1.91168 2.24808 1.79345 1.79679 1.85607 1.87103 1.94013 1.88802 1.93653 1.96717 1.75894 1.91075 1.89623 2.02556 1.92287 1.93832 1.95575 1.88529 1.90426 1.92648 1.88237 1.90937 1.80956 1.91315 1.89393 1.94331 1.97988 1.91982 2.16745 2.07711 2.03715 1.93018 1.91503 1.93018 1.88853 1.90141 1.89770 2.12891 2.01946 2.13474 2.13507 2.06701 2.08100 2.07693 2.09823 2.10801 2.07991 2.11522 2.08803 2.14003 2.03981 2.10244 1.92267 2.14204 2.21848 2.00014 2.12720 2.15583 2.05215 2.11459 2.11459 2.08739 2.08737 2.10842 2.08461 2.09714 2.10143 2.07775 2.09977 2.10565 2.08008 2.09890 2.10418 2.08167 2.07961 2.12190 -0.46928 -2.48577 1.64039 0.64170 2.78487 -1.37883 0.08051 2.08550 -2.03147 0.31245 -1.76404 2.42219 -0.48610 2.70132 2.24336 -0.96304 3.06386 0.00853 -1.63249 0.49327 2.56736 1.40473 -2.75270 -0.67861 -0.00982 3.13191 -3.05696 0.08478 -0.00469 3.13159 0.00644 -3.13531 -0.00094 -3.13712 -1.16512 3.01607 0.93103 3.12293 1.02095 -1.06410 0.97520 -1.12679 3.07135 -2.97325 0.22885 -0.91159 2.29051 1.20884 -1.87225 -0.57079 1.48484 -2.62153 -2.63193 -0.57630 1.60051 1.42979 -2.79776 -0.62095 1.10559 -3.09559 -1.00224 3.08112 -1.12007 0.97328 -0.98830 1.09370 -3.09614 0.03106 -3.09782 3.11342 -0.01547 3.09148 -0.03464 0.00592 -3.12020 -3.11078 0.02448 0.01884 -3.12908 -0.00004 -3.13415 3.12596 -0.00815 -3.10645 -0.01227 0.04151 3.13569 3.10000 0.00318 -0.04896 3.13741 3.07871 -0.06163 0.00192 -3.13841 -3.08434 0.06207 -0.00987 3.13654 0.00654 -3.14085 -3.13633 -0.00054 0.00917 -3.14074 -3.13725 -0.00397 3.13472 -0.00719 -0.00106 3.14022 3.14056 -0.00072 0.00730 -3.13397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000251 0.000052 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.055578e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.7692 1.7672 1.4136 1.4483 1.4308 1.4415 1.3788 1.389 1.3608 1.4535 1.3458 1.3209 1.3253 1.3621 1.541 1.5337 1.5216 1.5103 1.0965 1.0866 1.0896 1.0954 1.0907 1.3995 1.3996 1.0926 1.0936 1.0933 1.3911 1.3878 1.0817 1.3923 1.0812 1.3912 1.0831 1.0784 1.0794 1.39 1.3933 1.3936 1.0833 1.3916 1.0833 1.3907 1.0827 1.3924 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 26 107.0295 108.4954 120.0011 121.4431 109.5311 128.8057 102.7572 102.9484 106.3449 107.2021 111.1613 108.1758 110.9548 112.7106 100.7801 109.478 108.6459 116.0559 110.1722 111.0573 112.0562 108.0193 109.1063 110.3794 107.8517 109.3986 103.6798 109.6155 108.5142 111.3437 113.4389 109.9978 124.1856 119.0097 116.7198 110.5911 109.7234 110.5912 108.2047 108.9428 108.73 121.9776 115.7067 122.3121 122.3305 118.4311 119.2325 118.9995 120.2194 120.7802 119.1699 121.1933 119.6354 122.6151 116.8718 120.4607 110.1608 122.7298 127.1094 114.5996 121.8798 123.5199 117.5794 121.157 121.1569 119.5988 119.5975 120.8037 119.4391 120.1573 120.403 119.0462 120.3081 120.6449 119.1796 120.2582 120.5605 119.2711 119.1529 121.576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -26.8858 -142.4225 93.9892 36.7667 159.5611 -79.0014 4.6103 119.4873 -116.3973 17.9044 -101.0695 138.7839 -27.8481 154.7767 128.5351 -55.1779 175.5463 0.4887 -93.5334 28.2634 147.1 80.4857 -157.7174 -38.8809 -0.563 179.4452 -175.1506 4.8576 -0.269 179.4268 0.3689 -179.6398 -0.0537 -179.7439 -66.7561 172.8087 53.3446 178.9315 58.4963 -60.9679 55.8755 -64.5597 175.9761 -170.3545 13.1121 -52.2305 131.2362 69.2614 -107.2719 -32.7053 85.0736 -150.2039 -150.8001 -33.0211 91.7014 81.9198 -160.3013 -35.5788 63.3452 -177.3651 -57.4249 176.5346 -64.1757 55.7645 -56.6261 62.6636 -177.3962 1.7795 -177.4923 178.3854 -0.8864 177.129 -1.9845 0.3392 -178.7743 -178.2347 1.4029 1.0797 -179.2827 -0.002 -179.5733 179.1046 -0.4667 -177.9867 -0.7032 2.3778 179.6613 177.617 0.1819 -2.8049 179.76 176.3972 -3.5306 0.1102 -179.8177 -176.7199 3.5562 -0.5659 179.7102 0.3746 -179.9576 -179.6984 -0.0306 0.5255 -179.9511 -179.7513 -0.2279 179.6058 -0.4123 -0.0608 179.9211 179.9408 -0.041 0.4189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2734.3850944965 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 -0.0520146370 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.117989 0.000000 4.595128 11.394077 0.000000 3.055018 10.817391 2.276781 0.000000 5.111183 5.909537 6.322065 6.431424 0.000000 4.296998 10.304075 2.911502 3.706908 6.270868 0.000000 4.210882 9.193664 3.987429 4.542723 5.647580 1.360824 0.000000 6.249130 10.875137 4.248413 5.702236 6.836356 2.190193 2.257871 0.000000 3.206889 10.349479 1.413615 1.430756 5.722419 2.483855 3.333309 4.346399 0.000000 5.074366 12.043592 1.448309 2.330368 6.810357 4.321777 5.363325 5.671178 2.301109 0.000000 3.449495 10.516055 2.379373 2.407734 6.465606 1.453515 2.455235 3.605791 1.540985 3.546261 0.000000 4.431969 12.031088 2.288505 1.441491 7.275432 4.588673 5.615223 6.350593 2.330983 1.521602 3.404937 0.000000 2.776887 8.996043 2.432273 2.443138 4.191472 2.975689 3.236397 4.525865 1.533723 3.155632 2.559664 3.405584 0.000000 6.546985 13.454187 2.416059 3.674298 8.053730 5.183636 6.352361 6.179906 3.613666 1.510298 4.577744 2.571988 4.553509 0.000000 1.769180 7.846250 3.754787 3.041299 3.680928 3.740772 3.600809 5.363147 2.592874 4.337073 3.269975 4.239365 1.399505 5.807356 0.000000 4.044876 9.034179 2.739787 3.586109 3.633141 3.470895 3.617561 4.366998 2.528441 3.432977 3.526095 4.191174 1.399555 4.603719 2.383008 0.000000 2.683356 6.641637 4.868409 4.374038 2.430868 4.721929 4.268785 5.981929 3.873205 5.405881 4.531349 5.468598 2.444429 6.840557 1.391137 2.773449 0.000000 4.538825 8.027098 4.122558 4.773580 2.360159 4.499273 4.272844 5.084133 3.826548 4.701968 4.715805 5.431688 2.441778 5.839055 2.772104 1.387809 2.416157 0.000000 3.991702 6.753650 5.005208 5.084819 1.378789 5.030575 4.556461 5.844898 4.346251 5.549017 5.120312 5.967916 2.814531 6.846111 2.398318 2.396531 1.392339 1.391161 0.000000 5.588420 11.223965 3.143550 4.580220 6.930258 1.345796 2.210780 1.325275 3.303537 4.568011 2.524999 5.148060 3.855127 5.077931 4.839978 3.951744 5.720079 4.970913 5.763078 0.000000 5.477553 9.617305 4.597198 5.612054 6.036590 2.095326 1.320874 1.362118 4.285112 6.023336 3.492062 6.523190 4.147481 6.812653 4.659844 4.127819 5.130221 4.634037 5.105159 2.102547 0.000000 5.342900 4.522500 7.365903 7.222505 1.388974 6.937295 6.117507 7.534886 6.583577 7.921226 7.139349 8.217951 5.073084 9.237171 4.254734 4.766229 2.881192 3.604015 2.396971 7.712419 6.546255 0.000000 6.145096 4.026075 8.446854 8.123378 2.376750 8.228094 7.450096 8.909826 7.650520 8.842931 8.309749 9.066367 6.141793 10.171609 5.233070 5.875691 3.847868 4.698764 3.490768 9.040650 7.927794 1.389970 0.000000 5.326896 4.025369 7.598088 7.463241 2.423474 6.618235 5.592340 7.100725 6.720508 8.361384 6.974061 8.600735 5.306317 9.687688 4.437113 5.139859 3.215734 4.140473 3.009560 7.417426 5.961009 1.393335 2.424341 0.000000 6.848037 2.731319 9.604538 9.143285 3.656152 9.122135 8.224089 9.795209 8.706200 10.058198 9.222550 10.179225 7.233902 11.426185 6.195039 7.089156 4.840063 5.958007 4.694496 9.992221 8.703836 2.405732 1.393574 2.799245 0.000000 6.114032 2.731145 8.860392 8.553609 3.684445 7.693331 6.580007 8.178072 7.893392 9.631035 8.031036 9.759072 6.531962 10.991612 5.530382 6.486815 4.346424 5.524324 4.343545 8.544565 6.953094 2.404984 2.796570 1.391604 2.429127 0.000000 6.817082 1.767187 9.770139 9.319050 4.142536 8.868680 7.827968 9.454716 8.795274 10.394629 9.080761 10.475959 7.383528 11.780665 6.303720 7.331163 5.026564 6.282406 5.017200 9.754597 8.261236 2.755320 2.399549 2.401004 1.390663 1.392416 0.000000 5.068592 11.535409 2.077341 2.763358 6.122418 4.820733 5.669101 6.073171 2.695791 1.096489 4.149411 2.160612 3.000327 2.161785 4.099272 3.021874 4.959720 4.104374 4.955063 5.118669 6.309247 7.296830 8.129043 7.891255 9.395370 9.184646 9.850327 0.000000 2.764081 9.960743 3.324796 2.652326 6.457657 2.066558 2.559297 4.225117 2.172938 4.336445 1.086642 3.905240 2.847610 5.487026 3.070530 4.020873 4.316261 5.039970 5.152465 3.332588 3.797341 6.940022 8.062454 6.670275 8.852901 7.596907 8.627833 4.849856 0.000000 4.259840 11.576623 2.546585 2.635063 7.507831 2.082464 3.281112 3.981208 2.142718 3.560719 1.089578 3.298208 3.477278 4.321570 4.262449 4.382577 5.569238 5.657163 6.150855 2.742277 4.148002 8.216785 9.373139 8.063022 10.295247 9.109661 10.159030 4.391986 1.776080 0.000000 5.067628 12.893187 2.759893 2.082752 8.267129 4.804780 5.961441 6.550336 2.926575 2.174474 3.584518 1.095365 4.245674 2.689947 5.084872 5.066746 6.384786 6.369943 6.932413 5.265144 6.841553 9.179067 10.068098 9.470653 11.147490 10.602883 11.374388 3.059414 4.097485 3.138083 0.000000 4.655521 12.131163 3.233171 2.065449 7.438616 5.559596 6.487106 7.347153 3.169756 2.196647 4.344781 1.090720 3.936647 3.127517 4.558459 4.697356 5.674356 5.790971 6.208455 6.182000 7.442670 8.363923 9.067855 8.876877 10.180351 10.003116 10.590800 2.414734 4.699331 4.313697 1.790715 0.000000 7.088370 13.515773 2.703681 4.423019 7.929561 5.316672 6.415659 5.941011 4.055510 2.153002 4.994952 3.503463 4.778910 1.092581 6.114276 4.510507 7.012071 5.647681 6.804276 4.994325 6.680787 9.181946 10.146875 9.649467 11.439789 10.995850 11.806421 2.485771 5.981595 4.839813 3.724068 4.062059 0.000000 7.084941 14.030515 3.363425 4.180070 8.603476 6.197599 7.345698 7.265246 4.405291 2.142814 5.472458 2.862367 5.269195 1.093565 6.423375 5.340493 7.419525 6.493236 7.443427 6.159972 7.861201 9.800598 10.630792 10.359065 11.903113 11.655256 12.354230 2.511438 6.300219 5.200529 2.957702 3.054206 1.770922 0.000000 6.810295 13.998902 2.657199 3.855687 8.770824 5.055084 6.335063 6.044601 3.811495 2.153546 4.437730 2.812776 5.006331 1.093301 6.253397 5.210296 7.397577 6.525917 7.506146 4.862425 6.777553 9.897070 10.896419 10.224484 12.106153 11.498514 12.362631 3.070084 5.364576 3.936275 2.508004 3.536091 1.778926 1.777364 0.000000 4.911213 10.016833 2.319514 3.825151 4.494264 3.488305 3.896065 4.077545 2.687112 3.035313 3.664369 4.122719 2.137882 3.930314 3.363991 1.081748 3.855135 2.135998 3.374807 3.612639 4.181953 5.699123 6.809740 6.066033 8.053827 7.430734 8.304522 2.708701 4.399711 4.331348 4.901910 4.731140 3.650604 4.737193 4.540806 0.000000 2.782272 5.809027 5.842366 5.066019 2.699191 5.516427 4.938047 6.817240 4.740536 6.334356 5.272763 6.228273 3.417995 7.801803 2.149067 3.854655 1.081248 3.399416 2.156045 6.598157 5.841102 2.628175 3.369120 2.881366 4.148178 3.753612 4.290358 5.894495 4.867840 6.301838 7.120869 6.341542 8.032577 8.335084 8.340078 4.936349 0.000000 5.621350 8.340237 4.729728 5.684829 2.566760 5.182634 4.946223 5.372489 4.685754 5.260525 5.563036 6.187554 3.423987 6.208376 3.855181 2.157839 3.393673 1.083134 2.144454 5.421600 5.050762 3.885299 4.909806 4.497427 6.200192 5.876940 6.588391 4.597384 5.985267 6.451689 7.114490 6.542982 5.835499 6.844338 6.946559 2.477143 4.290084 0.000000 6.155860 12.196599 2.925757 4.601007 7.653402 2.131535 3.236846 2.154948 3.464422 4.218707 2.849982 4.878974 4.304584 4.435993 5.443426 4.382290 6.423195 5.531547 6.448278 1.078386 3.160464 8.535985 9.832382 8.347718 10.848340 9.516581 10.689320 4.909630 3.810119 2.699899 4.845768 5.947649 4.336968 5.521415 4.076433 3.837004 7.347838 5.931539 0.000000 6.029993 9.125287 5.586131 6.537377 6.010106 3.136445 2.101420 2.155106 5.221571 6.988049 4.479297 7.504715 4.866552 7.804548 5.188593 4.730256 5.409147 4.953234 5.284521 3.144596 1.079446 6.364791 7.747097 5.620300 8.414175 6.502963 7.855568 7.183199 4.649649 5.184218 7.873651 8.383620 7.617329 8.844418 7.816799 4.872030 6.012006 5.263569 4.174181 0.000000 6.476016 4.890198 8.511254 8.192994 2.585163 8.653943 8.010489 9.385663 7.808884 8.741661 8.643598 9.001228 6.306382 10.026958 5.492100 5.963028 4.157979 4.776621 3.695527 9.431898 8.507885 2.143114 1.083296 3.399413 2.159111 3.879721 3.389557 7.930437 8.470802 9.674597 10.046036 8.900034 9.989923 10.390634 10.829520 6.845923 3.794204 4.905940 10.141562 8.415806 0.000000 5.040574 4.884220 6.963209 7.003232 2.668939 5.720175 4.625408 6.079789 6.119869 7.868128 6.222024 8.161638 4.790371 9.149265 4.077260 4.617011 3.073883 3.763823 2.860755 6.467198 4.914517 2.152131 3.402774 1.083349 3.882546 2.153167 3.388306 7.502711 5.964333 7.301923 8.968158 8.560942 9.085719 9.902217 9.609955 5.480887 3.007738 4.157730 7.432631 4.539892 4.287298 0.000000 7.635324 2.872120 10.481881 9.932822 4.527398 10.133897 9.269485 10.852876 9.586825 10.841792 10.168076 10.925639 8.119846 12.208873 7.060522 7.983181 5.720414 6.844302 5.594366 11.019285 9.774132 3.390018 2.153399 3.881929 1.082696 3.409184 2.154320 10.130108 9.783609 11.229320 11.913409 10.841679 12.238187 12.621128 12.927150 8.943287 4.987994 7.052433 11.853531 9.495900 2.494714 4.965237 0.000000 6.443550 2.869586 9.252379 8.959130 4.568919 7.759411 6.547478 8.145851 8.251343 10.135483 8.188899 10.228707 6.991074 11.484201 6.008581 7.020748 4.973027 6.168626 5.069974 8.599926 6.857736 3.389853 3.879196 2.151057 3.408284 1.082646 2.154973 9.785421 7.694635 9.243438 11.002504 10.550005 11.498117 12.208256 11.908065 7.933349 4.404153 6.545113 9.619816 6.301619 4.962363 2.485410 4.300846 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203630 0.0778479 0.0732989 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= 1.17D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.73D-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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97457263247 -2044.97457263239 0.000000000079 -2044.97457263 2 2.038183845854e+03 -1.027734048167e+04 3.459853064997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 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. 13666 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.37D+02 8.74D+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= 5.45D+01 1.40D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 5.21D-01 6.92D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.25D-03 3.69D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 9.27D-06 2.09D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.95D-08 1.01D-05. 58 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.87D-11 3.91D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.66D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 847 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.612 6.507 312.822 25.545 -3.625 335.010 478.438 -0.319 355.328 32.624 -6.522 402.411 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT215371.300S Wed Jul 28 20:04:42 2021 -1.93315700e+00 -1.80792825e+00 -6.18072845e-01 4.54611744e+02 6.50650997e+00 3.12822240e+02 2.55453643e+01 -3.62494817e+00 3.35010349e+02 -0.0020 -0.0017 -0.0007 4.3725 6.8986 11.0618 12.3269 23.2901 30.3916 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1306 23.1164 30.3486 32.8810 44.8510 51.6549 60.6551 74.6259 94.9193 103.6429 120.1932 160.5668 175.5404 190.7732 201.9981 231.0120 236.0664 260.5308 276.2127 295.3867 313.3328 333.1584 365.4744 370.8242 397.7318 414.2868 426.8218 441.4144 446.2989 464.3006 487.5037 512.4823 546.0739 580.8785 602.0209 612.6821 638.9948 654.3246 663.7107 677.8884 691.1493 705.4933 729.0553 742.0365 746.9613 778.3585 825.6997 828.0706 843.2298 859.8549 860.3196 874.7561 885.3148 897.3511 906.9004 920.3017 944.5452 947.6238 963.3896 968.3927 982.1519 982.6269 1001.4542 1019.0232 1026.1089 1028.8888 1044.1156 1084.8379 1090.8190 1095.3782 1132.1278 1141.6082 1142.6516 1156.7087 1160.6023 1180.3749 1190.2784 1190.6063 1210.5383 1226.7956 1240.6057 1243.5551 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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 28-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 CONF58 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 2734.3850944965 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 -0.0520146370 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.117989 0.000000 4.595128 11.394077 0.000000 3.055018 10.817391 2.276781 0.000000 5.111183 5.909537 6.322065 6.431424 0.000000 4.296998 10.304075 2.911502 3.706908 6.270868 0.000000 4.210882 9.193664 3.987429 4.542723 5.647580 1.360824 0.000000 6.249130 10.875137 4.248413 5.702236 6.836356 2.190193 2.257871 0.000000 3.206889 10.349479 1.413615 1.430756 5.722419 2.483855 3.333309 4.346399 0.000000 5.074366 12.043592 1.448309 2.330368 6.810357 4.321777 5.363325 5.671178 2.301109 0.000000 3.449495 10.516055 2.379373 2.407734 6.465606 1.453515 2.455235 3.605791 1.540985 3.546261 0.000000 4.431969 12.031088 2.288505 1.441491 7.275432 4.588673 5.615223 6.350593 2.330983 1.521602 3.404937 0.000000 2.776887 8.996043 2.432273 2.443138 4.191472 2.975689 3.236397 4.525865 1.533723 3.155632 2.559664 3.405584 0.000000 6.546985 13.454187 2.416059 3.674298 8.053730 5.183636 6.352361 6.179906 3.613666 1.510298 4.577744 2.571988 4.553509 0.000000 1.769180 7.846250 3.754787 3.041299 3.680928 3.740772 3.600809 5.363147 2.592874 4.337073 3.269975 4.239365 1.399505 5.807356 0.000000 4.044876 9.034179 2.739787 3.586109 3.633141 3.470895 3.617561 4.366998 2.528441 3.432977 3.526095 4.191174 1.399555 4.603719 2.383008 0.000000 2.683356 6.641637 4.868409 4.374038 2.430868 4.721929 4.268785 5.981929 3.873205 5.405881 4.531349 5.468598 2.444429 6.840557 1.391137 2.773449 0.000000 4.538825 8.027098 4.122558 4.773580 2.360159 4.499273 4.272844 5.084133 3.826548 4.701968 4.715805 5.431688 2.441778 5.839055 2.772104 1.387809 2.416157 0.000000 3.991702 6.753650 5.005208 5.084819 1.378789 5.030575 4.556461 5.844898 4.346251 5.549017 5.120312 5.967916 2.814531 6.846111 2.398318 2.396531 1.392339 1.391161 0.000000 5.588420 11.223965 3.143550 4.580220 6.930258 1.345796 2.210780 1.325275 3.303537 4.568011 2.524999 5.148060 3.855127 5.077931 4.839978 3.951744 5.720079 4.970913 5.763078 0.000000 5.477553 9.617305 4.597198 5.612054 6.036590 2.095326 1.320874 1.362118 4.285112 6.023336 3.492062 6.523190 4.147481 6.812653 4.659844 4.127819 5.130221 4.634037 5.105159 2.102547 0.000000 5.342900 4.522500 7.365903 7.222505 1.388974 6.937295 6.117507 7.534886 6.583577 7.921226 7.139349 8.217951 5.073084 9.237171 4.254734 4.766229 2.881192 3.604015 2.396971 7.712419 6.546255 0.000000 6.145096 4.026075 8.446854 8.123378 2.376750 8.228094 7.450096 8.909826 7.650520 8.842931 8.309749 9.066367 6.141793 10.171609 5.233070 5.875691 3.847868 4.698764 3.490768 9.040650 7.927794 1.389970 0.000000 5.326896 4.025369 7.598088 7.463241 2.423474 6.618235 5.592340 7.100725 6.720508 8.361384 6.974061 8.600735 5.306317 9.687688 4.437113 5.139859 3.215734 4.140473 3.009560 7.417426 5.961009 1.393335 2.424341 0.000000 6.848037 2.731319 9.604538 9.143285 3.656152 9.122135 8.224089 9.795209 8.706200 10.058198 9.222550 10.179225 7.233902 11.426185 6.195039 7.089156 4.840063 5.958007 4.694496 9.992221 8.703836 2.405732 1.393574 2.799245 0.000000 6.114032 2.731145 8.860392 8.553609 3.684445 7.693331 6.580007 8.178072 7.893392 9.631035 8.031036 9.759072 6.531962 10.991612 5.530382 6.486815 4.346424 5.524324 4.343545 8.544565 6.953094 2.404984 2.796570 1.391604 2.429127 0.000000 6.817082 1.767187 9.770139 9.319050 4.142536 8.868680 7.827968 9.454716 8.795274 10.394629 9.080761 10.475959 7.383528 11.780665 6.303720 7.331163 5.026564 6.282406 5.017200 9.754597 8.261236 2.755320 2.399549 2.401004 1.390663 1.392416 0.000000 5.068592 11.535409 2.077341 2.763358 6.122418 4.820733 5.669101 6.073171 2.695791 1.096489 4.149411 2.160612 3.000327 2.161785 4.099272 3.021874 4.959720 4.104374 4.955063 5.118669 6.309247 7.296830 8.129043 7.891255 9.395370 9.184646 9.850327 0.000000 2.764081 9.960743 3.324796 2.652326 6.457657 2.066558 2.559297 4.225117 2.172938 4.336445 1.086642 3.905240 2.847610 5.487026 3.070530 4.020873 4.316261 5.039970 5.152465 3.332588 3.797341 6.940022 8.062454 6.670275 8.852901 7.596907 8.627833 4.849856 0.000000 4.259840 11.576623 2.546585 2.635063 7.507831 2.082464 3.281112 3.981208 2.142718 3.560719 1.089578 3.298208 3.477278 4.321570 4.262449 4.382577 5.569238 5.657163 6.150855 2.742277 4.148002 8.216785 9.373139 8.063022 10.295247 9.109661 10.159030 4.391986 1.776080 0.000000 5.067628 12.893187 2.759893 2.082752 8.267129 4.804780 5.961441 6.550336 2.926575 2.174474 3.584518 1.095365 4.245674 2.689947 5.084872 5.066746 6.384786 6.369943 6.932413 5.265144 6.841553 9.179067 10.068098 9.470653 11.147490 10.602883 11.374388 3.059414 4.097485 3.138083 0.000000 4.655521 12.131163 3.233171 2.065449 7.438616 5.559596 6.487106 7.347153 3.169756 2.196647 4.344781 1.090720 3.936647 3.127517 4.558459 4.697356 5.674356 5.790971 6.208455 6.182000 7.442670 8.363923 9.067855 8.876877 10.180351 10.003116 10.590800 2.414734 4.699331 4.313697 1.790715 0.000000 7.088370 13.515773 2.703681 4.423019 7.929561 5.316672 6.415659 5.941011 4.055510 2.153002 4.994952 3.503463 4.778910 1.092581 6.114276 4.510507 7.012071 5.647681 6.804276 4.994325 6.680787 9.181946 10.146875 9.649467 11.439789 10.995850 11.806421 2.485771 5.981595 4.839813 3.724068 4.062059 0.000000 7.084941 14.030515 3.363425 4.180070 8.603476 6.197599 7.345698 7.265246 4.405291 2.142814 5.472458 2.862367 5.269195 1.093565 6.423375 5.340493 7.419525 6.493236 7.443427 6.159972 7.861201 9.800598 10.630792 10.359065 11.903113 11.655256 12.354230 2.511438 6.300219 5.200529 2.957702 3.054206 1.770922 0.000000 6.810295 13.998902 2.657199 3.855687 8.770824 5.055084 6.335063 6.044601 3.811495 2.153546 4.437730 2.812776 5.006331 1.093301 6.253397 5.210296 7.397577 6.525917 7.506146 4.862425 6.777553 9.897070 10.896419 10.224484 12.106153 11.498514 12.362631 3.070084 5.364576 3.936275 2.508004 3.536091 1.778926 1.777364 0.000000 4.911213 10.016833 2.319514 3.825151 4.494264 3.488305 3.896065 4.077545 2.687112 3.035313 3.664369 4.122719 2.137882 3.930314 3.363991 1.081748 3.855135 2.135998 3.374807 3.612639 4.181953 5.699123 6.809740 6.066033 8.053827 7.430734 8.304522 2.708701 4.399711 4.331348 4.901910 4.731140 3.650604 4.737193 4.540806 0.000000 2.782272 5.809027 5.842366 5.066019 2.699191 5.516427 4.938047 6.817240 4.740536 6.334356 5.272763 6.228273 3.417995 7.801803 2.149067 3.854655 1.081248 3.399416 2.156045 6.598157 5.841102 2.628175 3.369120 2.881366 4.148178 3.753612 4.290358 5.894495 4.867840 6.301838 7.120869 6.341542 8.032577 8.335084 8.340078 4.936349 0.000000 5.621350 8.340237 4.729728 5.684829 2.566760 5.182634 4.946223 5.372489 4.685754 5.260525 5.563036 6.187554 3.423987 6.208376 3.855181 2.157839 3.393673 1.083134 2.144454 5.421600 5.050762 3.885299 4.909806 4.497427 6.200192 5.876940 6.588391 4.597384 5.985267 6.451689 7.114490 6.542982 5.835499 6.844338 6.946559 2.477143 4.290084 0.000000 6.155860 12.196599 2.925757 4.601007 7.653402 2.131535 3.236846 2.154948 3.464422 4.218707 2.849982 4.878974 4.304584 4.435993 5.443426 4.382290 6.423195 5.531547 6.448278 1.078386 3.160464 8.535985 9.832382 8.347718 10.848340 9.516581 10.689320 4.909630 3.810119 2.699899 4.845768 5.947649 4.336968 5.521415 4.076433 3.837004 7.347838 5.931539 0.000000 6.029993 9.125287 5.586131 6.537377 6.010106 3.136445 2.101420 2.155106 5.221571 6.988049 4.479297 7.504715 4.866552 7.804548 5.188593 4.730256 5.409147 4.953234 5.284521 3.144596 1.079446 6.364791 7.747097 5.620300 8.414175 6.502963 7.855568 7.183199 4.649649 5.184218 7.873651 8.383620 7.617329 8.844418 7.816799 4.872030 6.012006 5.263569 4.174181 0.000000 6.476016 4.890198 8.511254 8.192994 2.585163 8.653943 8.010489 9.385663 7.808884 8.741661 8.643598 9.001228 6.306382 10.026958 5.492100 5.963028 4.157979 4.776621 3.695527 9.431898 8.507885 2.143114 1.083296 3.399413 2.159111 3.879721 3.389557 7.930437 8.470802 9.674597 10.046036 8.900034 9.989923 10.390634 10.829520 6.845923 3.794204 4.905940 10.141562 8.415806 0.000000 5.040574 4.884220 6.963209 7.003232 2.668939 5.720175 4.625408 6.079789 6.119869 7.868128 6.222024 8.161638 4.790371 9.149265 4.077260 4.617011 3.073883 3.763823 2.860755 6.467198 4.914517 2.152131 3.402774 1.083349 3.882546 2.153167 3.388306 7.502711 5.964333 7.301923 8.968158 8.560942 9.085719 9.902217 9.609955 5.480887 3.007738 4.157730 7.432631 4.539892 4.287298 0.000000 7.635324 2.872120 10.481881 9.932822 4.527398 10.133897 9.269485 10.852876 9.586825 10.841792 10.168076 10.925639 8.119846 12.208873 7.060522 7.983181 5.720414 6.844302 5.594366 11.019285 9.774132 3.390018 2.153399 3.881929 1.082696 3.409184 2.154320 10.130108 9.783609 11.229320 11.913409 10.841679 12.238187 12.621128 12.927150 8.943287 4.987994 7.052433 11.853531 9.495900 2.494714 4.965237 0.000000 6.443550 2.869586 9.252379 8.959130 4.568919 7.759411 6.547478 8.145851 8.251343 10.135483 8.188899 10.228707 6.991074 11.484201 6.008581 7.020748 4.973027 6.168626 5.069974 8.599926 6.857736 3.389853 3.879196 2.151057 3.408284 1.082646 2.154973 9.785421 7.694635 9.243438 11.002504 10.550005 11.498117 12.208256 11.908065 7.933349 4.404153 6.545113 9.619816 6.301619 4.962363 2.485410 4.300846 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203630 0.0778479 0.0732989 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= 1.17D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.73D-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= 720 718 719 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97457263239 -2044.97457263245 -0.000000000055 -2044.97457263 2 2.038183845777e+03 -1.027734048169e+04 3.459853065101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 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. PT2830.600S Wed Jul 28 20:07:54 2021 GINC-COPERNICIO PAULAPLA 28-Jul-2021 0 Wavefunction difenoconazole_RS CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9745726 RMSD=4.155e-10 Dipole=2.1381439,1.5815403,-0.5610579 Quadrupole=13.7307913,-7.3991178,-6.3316734,8.3530036,2.6439594,-8.1697668 PG=C01 [X(C19H17Cl2N3O3)] 0 0.6836797198 0.8255385657 2.5098013425 0 -7.2405731518 0.3772246238 0.8048166486 0 4.0733024014 -0.1710782291 -0.4282954642 0 3.5392963648 1.014388304 1.4407254102 0 -1.9881905234 0.9319182671 -1.8461120664 0 2.6548552556 -2.4895850743 0.6154382894 0 1.353030069 -2.8854187753 0.6356905664 0 2.5274372277 -4.104840171 -0.8582171065 0 3.0979705082 -0.0457380604 0.5872465843 0 4.7000349199 1.1261194283 -0.5769015384 0 3.1147371008 -1.3552577328 1.3993493331 0 4.7284546334 1.5959089499 0.8700823612 0 1.718193819 0.2657091921 -0.0056459996 0 6.0432256445 0.9625750599 -1.2477905104 0 0.6012994218 0.6340949904 0.7529400488 0 1.5207637808 0.1120589546 -1.382660281 0 -0.6460071663 0.8586543886 0.1793001103 0 0.2866176179 0.3180412705 -1.9830508952 0 -0.7972729467 0.690575831 -1.1945541094 0 3.3342088084 -3.2231644846 -0.2853984238 0 1.3291986932 -3.8556286341 -0.2603188137 0 -3.1920003028 0.7907414794 -1.1677621762 0 -4.0895024821 1.8507136095 -1.2222162329 0 -3.5207530362 -0.3998120039 -0.5228685405 0 -5.3402090443 1.7252330961 -0.6205228176 0 -4.7649333634 -0.5260587822 0.087573408 0 -5.6601890302 0.5388868732 0.0307367243 0 4.0389632438 1.7689443307 -1.1702374816 0 2.4732484774 -1.2675597352 2.2720417459 0 4.1400797361 -1.5359627515 1.7205944501 0 5.611720029 1.216478035 1.3951533767 0 4.6688243835 2.6798790491 0.9755523746 0 5.9221577545 0.5653838321 -2.2583912819 0 6.5405167483 1.9338666483 -1.3197486595 0 6.6797272772 0.2839650973 -0.6736300544 0 2.3608479118 -0.1918263069 -1.9926524935 0 -1.4836375164 1.153374192 0.7962380337 0 0.1529685884 0.1872426039 -3.0499197124 0 4.3849893671 -3.0797112028 -0.4808407871 0 0.4255861031 -4.4014117971 -0.4857269968 0 -3.8086700899 2.7638842876 -1.7328855099 0 -2.8105329968 -1.2173772887 -0.4942561158 0 -6.0484294187 2.5433747465 -0.6565726246 0 -5.0338773164 -1.44490922 0.5930488527 Gaussian 16 28-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 CONF58 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 2734.3850944965 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 -0.0520146370 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.117989 0.000000 4.595128 11.394077 0.000000 3.055018 10.817391 2.276781 0.000000 5.111183 5.909537 6.322065 6.431424 0.000000 4.296998 10.304075 2.911502 3.706908 6.270868 0.000000 4.210882 9.193664 3.987429 4.542723 5.647580 1.360824 0.000000 6.249130 10.875137 4.248413 5.702236 6.836356 2.190193 2.257871 0.000000 3.206889 10.349479 1.413615 1.430756 5.722419 2.483855 3.333309 4.346399 0.000000 5.074366 12.043592 1.448309 2.330368 6.810357 4.321777 5.363325 5.671178 2.301109 0.000000 3.449495 10.516055 2.379373 2.407734 6.465606 1.453515 2.455235 3.605791 1.540985 3.546261 0.000000 4.431969 12.031088 2.288505 1.441491 7.275432 4.588673 5.615223 6.350593 2.330983 1.521602 3.404937 0.000000 2.776887 8.996043 2.432273 2.443138 4.191472 2.975689 3.236397 4.525865 1.533723 3.155632 2.559664 3.405584 0.000000 6.546985 13.454187 2.416059 3.674298 8.053730 5.183636 6.352361 6.179906 3.613666 1.510298 4.577744 2.571988 4.553509 0.000000 1.769180 7.846250 3.754787 3.041299 3.680928 3.740772 3.600809 5.363147 2.592874 4.337073 3.269975 4.239365 1.399505 5.807356 0.000000 4.044876 9.034179 2.739787 3.586109 3.633141 3.470895 3.617561 4.366998 2.528441 3.432977 3.526095 4.191174 1.399555 4.603719 2.383008 0.000000 2.683356 6.641637 4.868409 4.374038 2.430868 4.721929 4.268785 5.981929 3.873205 5.405881 4.531349 5.468598 2.444429 6.840557 1.391137 2.773449 0.000000 4.538825 8.027098 4.122558 4.773580 2.360159 4.499273 4.272844 5.084133 3.826548 4.701968 4.715805 5.431688 2.441778 5.839055 2.772104 1.387809 2.416157 0.000000 3.991702 6.753650 5.005208 5.084819 1.378789 5.030575 4.556461 5.844898 4.346251 5.549017 5.120312 5.967916 2.814531 6.846111 2.398318 2.396531 1.392339 1.391161 0.000000 5.588420 11.223965 3.143550 4.580220 6.930258 1.345796 2.210780 1.325275 3.303537 4.568011 2.524999 5.148060 3.855127 5.077931 4.839978 3.951744 5.720079 4.970913 5.763078 0.000000 5.477553 9.617305 4.597198 5.612054 6.036590 2.095326 1.320874 1.362118 4.285112 6.023336 3.492062 6.523190 4.147481 6.812653 4.659844 4.127819 5.130221 4.634037 5.105159 2.102547 0.000000 5.342900 4.522500 7.365903 7.222505 1.388974 6.937295 6.117507 7.534886 6.583577 7.921226 7.139349 8.217951 5.073084 9.237171 4.254734 4.766229 2.881192 3.604015 2.396971 7.712419 6.546255 0.000000 6.145096 4.026075 8.446854 8.123378 2.376750 8.228094 7.450096 8.909826 7.650520 8.842931 8.309749 9.066367 6.141793 10.171609 5.233070 5.875691 3.847868 4.698764 3.490768 9.040650 7.927794 1.389970 0.000000 5.326896 4.025369 7.598088 7.463241 2.423474 6.618235 5.592340 7.100725 6.720508 8.361384 6.974061 8.600735 5.306317 9.687688 4.437113 5.139859 3.215734 4.140473 3.009560 7.417426 5.961009 1.393335 2.424341 0.000000 6.848037 2.731319 9.604538 9.143285 3.656152 9.122135 8.224089 9.795209 8.706200 10.058198 9.222550 10.179225 7.233902 11.426185 6.195039 7.089156 4.840063 5.958007 4.694496 9.992221 8.703836 2.405732 1.393574 2.799245 0.000000 6.114032 2.731145 8.860392 8.553609 3.684445 7.693331 6.580007 8.178072 7.893392 9.631035 8.031036 9.759072 6.531962 10.991612 5.530382 6.486815 4.346424 5.524324 4.343545 8.544565 6.953094 2.404984 2.796570 1.391604 2.429127 0.000000 6.817082 1.767187 9.770139 9.319050 4.142536 8.868680 7.827968 9.454716 8.795274 10.394629 9.080761 10.475959 7.383528 11.780665 6.303720 7.331163 5.026564 6.282406 5.017200 9.754597 8.261236 2.755320 2.399549 2.401004 1.390663 1.392416 0.000000 5.068592 11.535409 2.077341 2.763358 6.122418 4.820733 5.669101 6.073171 2.695791 1.096489 4.149411 2.160612 3.000327 2.161785 4.099272 3.021874 4.959720 4.104374 4.955063 5.118669 6.309247 7.296830 8.129043 7.891255 9.395370 9.184646 9.850327 0.000000 2.764081 9.960743 3.324796 2.652326 6.457657 2.066558 2.559297 4.225117 2.172938 4.336445 1.086642 3.905240 2.847610 5.487026 3.070530 4.020873 4.316261 5.039970 5.152465 3.332588 3.797341 6.940022 8.062454 6.670275 8.852901 7.596907 8.627833 4.849856 0.000000 4.259840 11.576623 2.546585 2.635063 7.507831 2.082464 3.281112 3.981208 2.142718 3.560719 1.089578 3.298208 3.477278 4.321570 4.262449 4.382577 5.569238 5.657163 6.150855 2.742277 4.148002 8.216785 9.373139 8.063022 10.295247 9.109661 10.159030 4.391986 1.776080 0.000000 5.067628 12.893187 2.759893 2.082752 8.267129 4.804780 5.961441 6.550336 2.926575 2.174474 3.584518 1.095365 4.245674 2.689947 5.084872 5.066746 6.384786 6.369943 6.932413 5.265144 6.841553 9.179067 10.068098 9.470653 11.147490 10.602883 11.374388 3.059414 4.097485 3.138083 0.000000 4.655521 12.131163 3.233171 2.065449 7.438616 5.559596 6.487106 7.347153 3.169756 2.196647 4.344781 1.090720 3.936647 3.127517 4.558459 4.697356 5.674356 5.790971 6.208455 6.182000 7.442670 8.363923 9.067855 8.876877 10.180351 10.003116 10.590800 2.414734 4.699331 4.313697 1.790715 0.000000 7.088370 13.515773 2.703681 4.423019 7.929561 5.316672 6.415659 5.941011 4.055510 2.153002 4.994952 3.503463 4.778910 1.092581 6.114276 4.510507 7.012071 5.647681 6.804276 4.994325 6.680787 9.181946 10.146875 9.649467 11.439789 10.995850 11.806421 2.485771 5.981595 4.839813 3.724068 4.062059 0.000000 7.084941 14.030515 3.363425 4.180070 8.603476 6.197599 7.345698 7.265246 4.405291 2.142814 5.472458 2.862367 5.269195 1.093565 6.423375 5.340493 7.419525 6.493236 7.443427 6.159972 7.861201 9.800598 10.630792 10.359065 11.903113 11.655256 12.354230 2.511438 6.300219 5.200529 2.957702 3.054206 1.770922 0.000000 6.810295 13.998902 2.657199 3.855687 8.770824 5.055084 6.335063 6.044601 3.811495 2.153546 4.437730 2.812776 5.006331 1.093301 6.253397 5.210296 7.397577 6.525917 7.506146 4.862425 6.777553 9.897070 10.896419 10.224484 12.106153 11.498514 12.362631 3.070084 5.364576 3.936275 2.508004 3.536091 1.778926 1.777364 0.000000 4.911213 10.016833 2.319514 3.825151 4.494264 3.488305 3.896065 4.077545 2.687112 3.035313 3.664369 4.122719 2.137882 3.930314 3.363991 1.081748 3.855135 2.135998 3.374807 3.612639 4.181953 5.699123 6.809740 6.066033 8.053827 7.430734 8.304522 2.708701 4.399711 4.331348 4.901910 4.731140 3.650604 4.737193 4.540806 0.000000 2.782272 5.809027 5.842366 5.066019 2.699191 5.516427 4.938047 6.817240 4.740536 6.334356 5.272763 6.228273 3.417995 7.801803 2.149067 3.854655 1.081248 3.399416 2.156045 6.598157 5.841102 2.628175 3.369120 2.881366 4.148178 3.753612 4.290358 5.894495 4.867840 6.301838 7.120869 6.341542 8.032577 8.335084 8.340078 4.936349 0.000000 5.621350 8.340237 4.729728 5.684829 2.566760 5.182634 4.946223 5.372489 4.685754 5.260525 5.563036 6.187554 3.423987 6.208376 3.855181 2.157839 3.393673 1.083134 2.144454 5.421600 5.050762 3.885299 4.909806 4.497427 6.200192 5.876940 6.588391 4.597384 5.985267 6.451689 7.114490 6.542982 5.835499 6.844338 6.946559 2.477143 4.290084 0.000000 6.155860 12.196599 2.925757 4.601007 7.653402 2.131535 3.236846 2.154948 3.464422 4.218707 2.849982 4.878974 4.304584 4.435993 5.443426 4.382290 6.423195 5.531547 6.448278 1.078386 3.160464 8.535985 9.832382 8.347718 10.848340 9.516581 10.689320 4.909630 3.810119 2.699899 4.845768 5.947649 4.336968 5.521415 4.076433 3.837004 7.347838 5.931539 0.000000 6.029993 9.125287 5.586131 6.537377 6.010106 3.136445 2.101420 2.155106 5.221571 6.988049 4.479297 7.504715 4.866552 7.804548 5.188593 4.730256 5.409147 4.953234 5.284521 3.144596 1.079446 6.364791 7.747097 5.620300 8.414175 6.502963 7.855568 7.183199 4.649649 5.184218 7.873651 8.383620 7.617329 8.844418 7.816799 4.872030 6.012006 5.263569 4.174181 0.000000 6.476016 4.890198 8.511254 8.192994 2.585163 8.653943 8.010489 9.385663 7.808884 8.741661 8.643598 9.001228 6.306382 10.026958 5.492100 5.963028 4.157979 4.776621 3.695527 9.431898 8.507885 2.143114 1.083296 3.399413 2.159111 3.879721 3.389557 7.930437 8.470802 9.674597 10.046036 8.900034 9.989923 10.390634 10.829520 6.845923 3.794204 4.905940 10.141562 8.415806 0.000000 5.040574 4.884220 6.963209 7.003232 2.668939 5.720175 4.625408 6.079789 6.119869 7.868128 6.222024 8.161638 4.790371 9.149265 4.077260 4.617011 3.073883 3.763823 2.860755 6.467198 4.914517 2.152131 3.402774 1.083349 3.882546 2.153167 3.388306 7.502711 5.964333 7.301923 8.968158 8.560942 9.085719 9.902217 9.609955 5.480887 3.007738 4.157730 7.432631 4.539892 4.287298 0.000000 7.635324 2.872120 10.481881 9.932822 4.527398 10.133897 9.269485 10.852876 9.586825 10.841792 10.168076 10.925639 8.119846 12.208873 7.060522 7.983181 5.720414 6.844302 5.594366 11.019285 9.774132 3.390018 2.153399 3.881929 1.082696 3.409184 2.154320 10.130108 9.783609 11.229320 11.913409 10.841679 12.238187 12.621128 12.927150 8.943287 4.987994 7.052433 11.853531 9.495900 2.494714 4.965237 0.000000 6.443550 2.869586 9.252379 8.959130 4.568919 7.759411 6.547478 8.145851 8.251343 10.135483 8.188899 10.228707 6.991074 11.484201 6.008581 7.020748 4.973027 6.168626 5.069974 8.599926 6.857736 3.389853 3.879196 2.151057 3.408284 1.082646 2.154973 9.785421 7.694635 9.243438 11.002504 10.550005 11.498117 12.208256 11.908065 7.933349 4.404153 6.545113 9.619816 6.301619 4.962363 2.485410 4.300846 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203630 0.0778479 0.0732989 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= 1.17D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.73D-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= 720 718 719 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97457263240 -2044.97457263232 0.000000000075 -2044.97457263 2 2.038183845777e+03 -1.027734048169e+04 3.459853065101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 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 4.6377 267.34 0.0255 0.000 103 107 0.12667 105 106 0.66477 -2044.80413936 2 Singlet-A 4.9131 252.36 0.3654 0.000 103 106 -0.11747 105 107 0.65059 105 108 -0.18322 3 Singlet-A 4.9968 248.13 0.0739 0.000 101 107 0.18038 103 107 -0.10389 103 109 0.12186 104 106 -0.21114 104 107 -0.16686 104 109 0.12301 105 107 0.22966 105 108 0.52823 4 Singlet-A 5.2696 235.28 0.0024 0.000 103 106 -0.13101 104 106 0.54995 105 108 0.30177 105 109 0.25112 5 Singlet-A 5.3663 231.04 0.0104 0.000 103 106 0.16416 103 107 -0.16293 104 106 -0.17948 104 107 0.20865 105 108 -0.12798 105 109 0.56963 6 Singlet-A 5.4796 226.27 0.0284 0.000 101 107 0.11543 103 106 -0.14456 103 107 0.21060 103 108 0.20497 104 107 0.40324 104 108 -0.34963 105 106 -0.17786 105 108 0.15354 7 Singlet-A 5.5587 223.05 0.0479 0.000 103 106 -0.21907 103 107 -0.11771 104 106 -0.10885 104 110 0.13066 105 110 0.61190 8 Singlet-A 5.5728 222.48 0.1538 0.000 102 106 0.15530 103 106 0.48195 103 107 0.18421 103 108 0.10234 104 106 0.20971 104 108 -0.12184 105 110 0.29704 9 Singlet-A 5.6271 220.34 0.0186 0.000 102 106 0.61575 102 107 -0.11066 102 108 -0.24051 103 106 -0.13779 10 Singlet-A 5.6847 218.10 0.0053 0.000 101 106 0.17308 103 106 0.17598 103 107 -0.15041 104 107 0.41944 104 108 0.34401 104 109 0.16393 105 109 -0.18166 105 111 0.13842 PT87829.200S Wed Jul 28 21:39:44 2021 GINC-COPERNICIO PAULAPLA 28-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9745726 RMSD=4.396e-10 PG=C01 [X(C19H17Cl2N3O3)] 0 0.6836797198 0.8255385657 2.5098013425 0 -7.2405731518 0.3772246238 0.8048166486 0 4.0733024014 -0.1710782291 -0.4282954642 0 3.5392963648 1.014388304 1.4407254102 0 -1.9881905234 0.9319182671 -1.8461120664 0 2.6548552556 -2.4895850743 0.6154382894 0 1.353030069 -2.8854187753 0.6356905664 0 2.5274372277 -4.104840171 -0.8582171065 0 3.0979705082 -0.0457380604 0.5872465843 0 4.7000349199 1.1261194283 -0.5769015384 0 3.1147371008 -1.3552577328 1.3993493331 0 4.7284546334 1.5959089499 0.8700823612 0 1.718193819 0.2657091921 -0.0056459996 0 6.0432256445 0.9625750599 -1.2477905104 0 0.6012994218 0.6340949904 0.7529400488 0 1.5207637808 0.1120589546 -1.382660281 0 -0.6460071663 0.8586543886 0.1793001103 0 0.2866176179 0.3180412705 -1.9830508952 0 -0.7972729467 0.690575831 -1.1945541094 0 3.3342088084 -3.2231644846 -0.2853984238 0 1.3291986932 -3.8556286341 -0.2603188137 0 -3.1920003028 0.7907414794 -1.1677621762 0 -4.0895024821 1.8507136095 -1.2222162329 0 -3.5207530362 -0.3998120039 -0.5228685405 0 -5.3402090443 1.7252330961 -0.6205228176 0 -4.7649333634 -0.5260587822 0.087573408 0 -5.6601890302 0.5388868732 0.0307367243 0 4.0389632438 1.7689443307 -1.1702374816 0 2.4732484774 -1.2675597352 2.2720417459 0 4.1400797361 -1.5359627515 1.7205944501 0 5.611720029 1.216478035 1.3951533767 0 4.6688243835 2.6798790491 0.9755523746 0 5.9221577545 0.5653838321 -2.2583912819 0 6.5405167483 1.9338666483 -1.3197486595 0 6.6797272772 0.2839650973 -0.6736300544 0 2.3608479118 -0.1918263069 -1.9926524935 0 -1.4836375164 1.153374192 0.7962380337 0 0.1529685884 0.1872426039 -3.0499197124 0 4.3849893671 -3.0797112028 -0.4808407871 0 0.4255861031 -4.4014117971 -0.4857269968 0 -3.8086700899 2.7638842876 -1.7328855099 0 -2.8105329968 -1.2173772887 -0.4942561158 0 -6.0484294187 2.5433747465 -0.6565726246 0 -5.0338773164 -1.44490922 0.5930488527 Gaussian 16 28-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 CONF58 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 2734.3850944965 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 -0.0520146370 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.117989 0.000000 4.595128 11.394077 0.000000 3.055018 10.817391 2.276781 0.000000 5.111183 5.909537 6.322065 6.431424 0.000000 4.296998 10.304075 2.911502 3.706908 6.270868 0.000000 4.210882 9.193664 3.987429 4.542723 5.647580 1.360824 0.000000 6.249130 10.875137 4.248413 5.702236 6.836356 2.190193 2.257871 0.000000 3.206889 10.349479 1.413615 1.430756 5.722419 2.483855 3.333309 4.346399 0.000000 5.074366 12.043592 1.448309 2.330368 6.810357 4.321777 5.363325 5.671178 2.301109 0.000000 3.449495 10.516055 2.379373 2.407734 6.465606 1.453515 2.455235 3.605791 1.540985 3.546261 0.000000 4.431969 12.031088 2.288505 1.441491 7.275432 4.588673 5.615223 6.350593 2.330983 1.521602 3.404937 0.000000 2.776887 8.996043 2.432273 2.443138 4.191472 2.975689 3.236397 4.525865 1.533723 3.155632 2.559664 3.405584 0.000000 6.546985 13.454187 2.416059 3.674298 8.053730 5.183636 6.352361 6.179906 3.613666 1.510298 4.577744 2.571988 4.553509 0.000000 1.769180 7.846250 3.754787 3.041299 3.680928 3.740772 3.600809 5.363147 2.592874 4.337073 3.269975 4.239365 1.399505 5.807356 0.000000 4.044876 9.034179 2.739787 3.586109 3.633141 3.470895 3.617561 4.366998 2.528441 3.432977 3.526095 4.191174 1.399555 4.603719 2.383008 0.000000 2.683356 6.641637 4.868409 4.374038 2.430868 4.721929 4.268785 5.981929 3.873205 5.405881 4.531349 5.468598 2.444429 6.840557 1.391137 2.773449 0.000000 4.538825 8.027098 4.122558 4.773580 2.360159 4.499273 4.272844 5.084133 3.826548 4.701968 4.715805 5.431688 2.441778 5.839055 2.772104 1.387809 2.416157 0.000000 3.991702 6.753650 5.005208 5.084819 1.378789 5.030575 4.556461 5.844898 4.346251 5.549017 5.120312 5.967916 2.814531 6.846111 2.398318 2.396531 1.392339 1.391161 0.000000 5.588420 11.223965 3.143550 4.580220 6.930258 1.345796 2.210780 1.325275 3.303537 4.568011 2.524999 5.148060 3.855127 5.077931 4.839978 3.951744 5.720079 4.970913 5.763078 0.000000 5.477553 9.617305 4.597198 5.612054 6.036590 2.095326 1.320874 1.362118 4.285112 6.023336 3.492062 6.523190 4.147481 6.812653 4.659844 4.127819 5.130221 4.634037 5.105159 2.102547 0.000000 5.342900 4.522500 7.365903 7.222505 1.388974 6.937295 6.117507 7.534886 6.583577 7.921226 7.139349 8.217951 5.073084 9.237171 4.254734 4.766229 2.881192 3.604015 2.396971 7.712419 6.546255 0.000000 6.145096 4.026075 8.446854 8.123378 2.376750 8.228094 7.450096 8.909826 7.650520 8.842931 8.309749 9.066367 6.141793 10.171609 5.233070 5.875691 3.847868 4.698764 3.490768 9.040650 7.927794 1.389970 0.000000 5.326896 4.025369 7.598088 7.463241 2.423474 6.618235 5.592340 7.100725 6.720508 8.361384 6.974061 8.600735 5.306317 9.687688 4.437113 5.139859 3.215734 4.140473 3.009560 7.417426 5.961009 1.393335 2.424341 0.000000 6.848037 2.731319 9.604538 9.143285 3.656152 9.122135 8.224089 9.795209 8.706200 10.058198 9.222550 10.179225 7.233902 11.426185 6.195039 7.089156 4.840063 5.958007 4.694496 9.992221 8.703836 2.405732 1.393574 2.799245 0.000000 6.114032 2.731145 8.860392 8.553609 3.684445 7.693331 6.580007 8.178072 7.893392 9.631035 8.031036 9.759072 6.531962 10.991612 5.530382 6.486815 4.346424 5.524324 4.343545 8.544565 6.953094 2.404984 2.796570 1.391604 2.429127 0.000000 6.817082 1.767187 9.770139 9.319050 4.142536 8.868680 7.827968 9.454716 8.795274 10.394629 9.080761 10.475959 7.383528 11.780665 6.303720 7.331163 5.026564 6.282406 5.017200 9.754597 8.261236 2.755320 2.399549 2.401004 1.390663 1.392416 0.000000 5.068592 11.535409 2.077341 2.763358 6.122418 4.820733 5.669101 6.073171 2.695791 1.096489 4.149411 2.160612 3.000327 2.161785 4.099272 3.021874 4.959720 4.104374 4.955063 5.118669 6.309247 7.296830 8.129043 7.891255 9.395370 9.184646 9.850327 0.000000 2.764081 9.960743 3.324796 2.652326 6.457657 2.066558 2.559297 4.225117 2.172938 4.336445 1.086642 3.905240 2.847610 5.487026 3.070530 4.020873 4.316261 5.039970 5.152465 3.332588 3.797341 6.940022 8.062454 6.670275 8.852901 7.596907 8.627833 4.849856 0.000000 4.259840 11.576623 2.546585 2.635063 7.507831 2.082464 3.281112 3.981208 2.142718 3.560719 1.089578 3.298208 3.477278 4.321570 4.262449 4.382577 5.569238 5.657163 6.150855 2.742277 4.148002 8.216785 9.373139 8.063022 10.295247 9.109661 10.159030 4.391986 1.776080 0.000000 5.067628 12.893187 2.759893 2.082752 8.267129 4.804780 5.961441 6.550336 2.926575 2.174474 3.584518 1.095365 4.245674 2.689947 5.084872 5.066746 6.384786 6.369943 6.932413 5.265144 6.841553 9.179067 10.068098 9.470653 11.147490 10.602883 11.374388 3.059414 4.097485 3.138083 0.000000 4.655521 12.131163 3.233171 2.065449 7.438616 5.559596 6.487106 7.347153 3.169756 2.196647 4.344781 1.090720 3.936647 3.127517 4.558459 4.697356 5.674356 5.790971 6.208455 6.182000 7.442670 8.363923 9.067855 8.876877 10.180351 10.003116 10.590800 2.414734 4.699331 4.313697 1.790715 0.000000 7.088370 13.515773 2.703681 4.423019 7.929561 5.316672 6.415659 5.941011 4.055510 2.153002 4.994952 3.503463 4.778910 1.092581 6.114276 4.510507 7.012071 5.647681 6.804276 4.994325 6.680787 9.181946 10.146875 9.649467 11.439789 10.995850 11.806421 2.485771 5.981595 4.839813 3.724068 4.062059 0.000000 7.084941 14.030515 3.363425 4.180070 8.603476 6.197599 7.345698 7.265246 4.405291 2.142814 5.472458 2.862367 5.269195 1.093565 6.423375 5.340493 7.419525 6.493236 7.443427 6.159972 7.861201 9.800598 10.630792 10.359065 11.903113 11.655256 12.354230 2.511438 6.300219 5.200529 2.957702 3.054206 1.770922 0.000000 6.810295 13.998902 2.657199 3.855687 8.770824 5.055084 6.335063 6.044601 3.811495 2.153546 4.437730 2.812776 5.006331 1.093301 6.253397 5.210296 7.397577 6.525917 7.506146 4.862425 6.777553 9.897070 10.896419 10.224484 12.106153 11.498514 12.362631 3.070084 5.364576 3.936275 2.508004 3.536091 1.778926 1.777364 0.000000 4.911213 10.016833 2.319514 3.825151 4.494264 3.488305 3.896065 4.077545 2.687112 3.035313 3.664369 4.122719 2.137882 3.930314 3.363991 1.081748 3.855135 2.135998 3.374807 3.612639 4.181953 5.699123 6.809740 6.066033 8.053827 7.430734 8.304522 2.708701 4.399711 4.331348 4.901910 4.731140 3.650604 4.737193 4.540806 0.000000 2.782272 5.809027 5.842366 5.066019 2.699191 5.516427 4.938047 6.817240 4.740536 6.334356 5.272763 6.228273 3.417995 7.801803 2.149067 3.854655 1.081248 3.399416 2.156045 6.598157 5.841102 2.628175 3.369120 2.881366 4.148178 3.753612 4.290358 5.894495 4.867840 6.301838 7.120869 6.341542 8.032577 8.335084 8.340078 4.936349 0.000000 5.621350 8.340237 4.729728 5.684829 2.566760 5.182634 4.946223 5.372489 4.685754 5.260525 5.563036 6.187554 3.423987 6.208376 3.855181 2.157839 3.393673 1.083134 2.144454 5.421600 5.050762 3.885299 4.909806 4.497427 6.200192 5.876940 6.588391 4.597384 5.985267 6.451689 7.114490 6.542982 5.835499 6.844338 6.946559 2.477143 4.290084 0.000000 6.155860 12.196599 2.925757 4.601007 7.653402 2.131535 3.236846 2.154948 3.464422 4.218707 2.849982 4.878974 4.304584 4.435993 5.443426 4.382290 6.423195 5.531547 6.448278 1.078386 3.160464 8.535985 9.832382 8.347718 10.848340 9.516581 10.689320 4.909630 3.810119 2.699899 4.845768 5.947649 4.336968 5.521415 4.076433 3.837004 7.347838 5.931539 0.000000 6.029993 9.125287 5.586131 6.537377 6.010106 3.136445 2.101420 2.155106 5.221571 6.988049 4.479297 7.504715 4.866552 7.804548 5.188593 4.730256 5.409147 4.953234 5.284521 3.144596 1.079446 6.364791 7.747097 5.620300 8.414175 6.502963 7.855568 7.183199 4.649649 5.184218 7.873651 8.383620 7.617329 8.844418 7.816799 4.872030 6.012006 5.263569 4.174181 0.000000 6.476016 4.890198 8.511254 8.192994 2.585163 8.653943 8.010489 9.385663 7.808884 8.741661 8.643598 9.001228 6.306382 10.026958 5.492100 5.963028 4.157979 4.776621 3.695527 9.431898 8.507885 2.143114 1.083296 3.399413 2.159111 3.879721 3.389557 7.930437 8.470802 9.674597 10.046036 8.900034 9.989923 10.390634 10.829520 6.845923 3.794204 4.905940 10.141562 8.415806 0.000000 5.040574 4.884220 6.963209 7.003232 2.668939 5.720175 4.625408 6.079789 6.119869 7.868128 6.222024 8.161638 4.790371 9.149265 4.077260 4.617011 3.073883 3.763823 2.860755 6.467198 4.914517 2.152131 3.402774 1.083349 3.882546 2.153167 3.388306 7.502711 5.964333 7.301923 8.968158 8.560942 9.085719 9.902217 9.609955 5.480887 3.007738 4.157730 7.432631 4.539892 4.287298 0.000000 7.635324 2.872120 10.481881 9.932822 4.527398 10.133897 9.269485 10.852876 9.586825 10.841792 10.168076 10.925639 8.119846 12.208873 7.060522 7.983181 5.720414 6.844302 5.594366 11.019285 9.774132 3.390018 2.153399 3.881929 1.082696 3.409184 2.154320 10.130108 9.783609 11.229320 11.913409 10.841679 12.238187 12.621128 12.927150 8.943287 4.987994 7.052433 11.853531 9.495900 2.494714 4.965237 0.000000 6.443550 2.869586 9.252379 8.959130 4.568919 7.759411 6.547478 8.145851 8.251343 10.135483 8.188899 10.228707 6.991074 11.484201 6.008581 7.020748 4.973027 6.168626 5.069974 8.599926 6.857736 3.389853 3.879196 2.151057 3.408284 1.082646 2.154973 9.785421 7.694635 9.243438 11.002504 10.550005 11.498117 12.208256 11.908065 7.933349 4.404153 6.545113 9.619816 6.301619 4.962363 2.485410 4.300846 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203630 0.0778479 0.0732989 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= 1.00D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.42D-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= 1332 1330 1330 1332 1332 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97942166818 -2045.06276406501 -0.083342396832 -2045.06268837216 0.000075692857 -2045.06329446175 -0.000606089598 -2045.06335071181 -0.000056250058 -2045.06335802205 -0.000007310244 -2045.06335874279 -0.000000720736 -2045.06335879469 -0.000000051903 -2045.06335880294 -0.000000008246 -2045.06335880333 -0.000000000386 -2045.06335880339 -0.000000000061 -2045.06335880331 0.000000000079 -2045.06335880340 -0.000000000095 -2045.06335880 13 2.037768230347e+03 -1.027746565973e+04 3.460305072398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6602163334 LenY= 6600246494 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. PT85674.400S Wed Jul 28 23:09:23 2021 GINC-COPERNICIO PAULAPLA 28-Jul-2021 0 Single Point difenoconazole_RS CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0633588 RMSD=1.700e-09 Dipole=2.1137557,1.5599006,-0.5789987 Quadrupole=12.9728088,-7.1202845,-5.8525243,8.0270734,2.9268158,-8.032684 PG=C01 [X(C19H17Cl2N3O3)] 0 0.6836797198 0.8255385657 2.5098013425 0 -7.2405731518 0.3772246238 0.8048166486 0 4.0733024014 -0.1710782291 -0.4282954642 0 3.5392963648 1.014388304 1.4407254102 0 -1.9881905234 0.9319182671 -1.8461120664 0 2.6548552556 -2.4895850743 0.6154382894 0 1.353030069 -2.8854187753 0.6356905664 0 2.5274372277 -4.104840171 -0.8582171065 0 3.0979705082 -0.0457380604 0.5872465843 0 4.7000349199 1.1261194283 -0.5769015384 0 3.1147371008 -1.3552577328 1.3993493331 0 4.7284546334 1.5959089499 0.8700823612 0 1.718193819 0.2657091921 -0.0056459996 0 6.0432256445 0.9625750599 -1.2477905104 0 0.6012994218 0.6340949904 0.7529400488 0 1.5207637808 0.1120589546 -1.382660281 0 -0.6460071663 0.8586543886 0.1793001103 0 0.2866176179 0.3180412705 -1.9830508952 0 -0.7972729467 0.690575831 -1.1945541094 0 3.3342088084 -3.2231644846 -0.2853984238 0 1.3291986932 -3.8556286341 -0.2603188137 0 -3.1920003028 0.7907414794 -1.1677621762 0 -4.0895024821 1.8507136095 -1.2222162329 0 -3.5207530362 -0.3998120039 -0.5228685405 0 -5.3402090443 1.7252330961 -0.6205228176 0 -4.7649333634 -0.5260587822 0.087573408 0 -5.6601890302 0.5388868732 0.0307367243 0 4.0389632438 1.7689443307 -1.1702374816 0 2.4732484774 -1.2675597352 2.2720417459 0 4.1400797361 -1.5359627515 1.7205944501 0 5.611720029 1.216478035 1.3951533767 0 4.6688243835 2.6798790491 0.9755523746 0 5.9221577545 0.5653838321 -2.2583912819 0 6.5405167483 1.9338666483 -1.3197486595 0 6.6797272772 0.2839650973 -0.6736300544 0 2.3608479118 -0.1918263069 -1.9926524935 0 -1.4836375164 1.153374192 0.7962380337 0 0.1529685884 0.1872426039 -3.0499197124 0 4.3849893671 -3.0797112028 -0.4808407871 0 0.4255861031 -4.4014117971 -0.4857269968 0 -3.8086700899 2.7638842876 -1.7328855099 0 -2.8105329968 -1.2173772887 -0.4942561158 0 -6.0484294187 2.5433747465 -0.6565726246 0 -5.0338773164 -1.44490922 0.5930488527