Gaussian 16 GINC-CIBELES2-300 PAULAPLA Optimization difenoconazole_RR CONF92 octanol EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508649/Gau-23437.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508649/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF92 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF92 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 1.7334 1.7323 1.3993 1.4271 1.394 1.4148 1.3601 1.3665 1.3343 1.4375 1.3357 1.3075 1.3105 1.3483 1.5323 1.527 1.5211 1.5089 1.096 1.0889 1.0891 1.0892 1.0976 1.3941 1.392 1.0902 1.0911 1.091 1.3848 1.3846 1.0813 1.3866 1.0821 1.387 1.082 1.0786 1.0791 1.3888 1.3869 1.3859 1.0825 1.3855 1.0823 1.3861 1.0814 1.3856 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 26 109.8925 106.7218 121.242 121.9408 109.878 128.0043 102.5881 102.4949 106.5209 110.2207 110.9419 108.1576 111.2524 109.6706 102.576 110.8602 108.5682 114.5372 110.2565 109.7286 111.4946 108.6853 108.6771 110.2553 110.0974 107.526 102.8073 108.8931 111.3795 113.3888 111.7415 108.5431 123.6041 119.5933 116.7727 111.3047 109.8668 111.4973 107.4463 108.4079 108.1782 121.8636 116.2405 121.8907 122.6136 119.2791 118.1066 119.5864 120.5977 119.8139 118.9329 119.5328 121.5319 116.1509 123.5941 120.1723 110.0758 123.0532 126.8655 114.9586 121.8055 123.235 122.497 116.9098 120.4907 119.5841 121.2403 119.1718 119.9327 120.0693 119.9951 119.731 119.5786 120.6868 119.4532 119.7543 120.7912 119.596 119.6 120.8033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -10.9351 -128.0421 110.2859 -9.9407 -132.6483 106.7486 29.1338 147.6033 -91.8887 -34.486 -155.022 85.3117 -149.2239 34.0881 42.7684 -140.8994 -176.1633 -0.6354 90.0998 -148.1669 -31.4305 -84.5605 37.1728 153.9091 0.7058 179.9089 175.8888 -4.9081 0.3798 -179.2917 -0.4332 -179.5983 0.0244 179.6907 54.0397 -66.7798 174.7419 -62.0467 177.1339 58.6556 176.4631 55.6436 -62.8346 45.6198 -136.4369 164.0142 -18.0425 -76.3737 101.5696 26.6263 144.0207 -92.9203 146.8185 -95.787 27.272 -88.8476 28.5469 151.6058 -61.6402 179.4729 59.55 -177.1141 63.9989 -55.924 58.2723 -60.6147 179.4624 0.9164 -179.9475 -177.0805 2.0556 -179.5027 0.186 -1.4213 178.2674 177.9786 -1.5101 -1.2034 179.308 -0.0655 179.384 -179.7577 -0.3082 -177.1873 -0.3783 2.3054 179.1144 177.5547 0.9936 -1.8834 -178.4444 176.4953 -2.7979 0.2911 -179.0021 -176.0544 3.3283 0.3557 179.7384 -0.5456 -179.8517 178.7623 -0.5437 -0.7396 179.6589 179.8772 0.2756 -179.5466 0.159 -0.2484 179.4572 -179.8083 0.4861 -0.211 -179.9166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2695.4395247544 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.02D-07 NBFU= 709 Berny optimization. local minimum Step number 28 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00158 0.00368 0.00569 0.00645 0.00802 0.00867 0.01369 0.01570 0.01838 0.02198 0.02236 0.02242 0.02250 0.02254 0.02262 0.02266 0.02269 0.02275 0.02277 0.02278 0.02278 0.02286 0.02300 0.02497 0.02626 0.02635 0.02716 0.03556 0.04055 0.04488 0.04784 0.05235 0.05350 0.05421 0.05770 0.05858 0.05891 0.07072 0.07144 0.08237 0.09371 0.09803 0.10807 0.10944 0.11220 0.12886 0.14697 0.15063 0.15702 0.15874 0.15959 0.15978 0.15983 0.16002 0.16007 0.16015 0.16034 0.16054 0.16093 0.16206 0.19284 0.20765 0.21785 0.22088 0.22335 0.22964 0.23211 0.23333 0.23800 0.24212 0.24483 0.24739 0.24991 0.25095 0.25243 0.26494 0.27382 0.29172 0.30142 0.31341 0.31524 0.32360 0.32894 0.33995 0.34209 0.34721 0.34752 0.34827 0.34903 0.34938 0.35159 0.35705 0.35731 0.35752 0.35818 0.35831 0.35843 0.35916 0.36140 0.36163 0.37113 0.38756 0.39808 0.40325 0.40948 0.43452 0.43532 0.43705 0.43904 0.45916 0.47550 0.47701 0.47805 0.48044 0.48072 0.48217 0.48985 0.50810 0.51976 0.53286 0.54912 0.57486 0.59114 0.61145 0.64584 -4.17703366e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.34325 3.33912 2.69355 2.74278 2.67898 2.71286 2.60482 2.62589 2.57096 2.74258 2.54370 2.49631 2.50425 2.57481 2.91547 2.89872 2.87212 2.85665 2.07062 2.05580 2.05820 2.05837 2.07222 2.64946 2.64229 2.06479 2.06742 2.06597 2.62569 2.62722 2.04469 2.63060 2.04508 2.63078 2.04511 2.03792 2.03997 2.63239 2.62620 2.62955 2.04705 2.63394 2.04702 2.63147 2.04599 2.62795 2.04594 1.90415 1.87234 2.08695 2.13325 1.91157 2.23471 1.79331 1.79584 1.85785 1.93943 1.92066 1.87019 1.94458 1.92959 1.77380 1.91138 1.89073 2.02395 1.91795 1.93592 1.95051 1.88844 1.89606 1.92277 1.90256 1.90280 1.78545 1.88546 1.92888 1.98796 1.94608 1.92442 2.16780 2.07791 2.03730 1.92917 1.91642 1.93039 1.88780 1.89903 1.90023 2.13071 2.02238 2.13009 2.13914 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-0.00067 -0.00042 -0.00031 -0.00006 0.00048 0.00052 0.00013 0.00018 0.00017 0.00005 -0.00007 -0.00018 -0.00008 0.00012 -0.00012 0.00008 -0.00004 0.00012 0.00007 0.00024 0.00014 -0.00005 -0.00007 -0.00025 0.00020 0.00022 0.00005 0.00008 -0.00013 -0.00032 -0.00000 -0.00020 -0.00002 0.00004 -0.00005 0.00001 -0.00008 -0.00016 0.00012 0.00004 -0.00012 -0.00006 -0.00018 -0.00012 0.00017 0.00012 0.00025 0.00019 3.34317 3.33900 2.69330 2.74248 2.67926 2.71284 2.60500 2.62597 2.57090 2.74261 2.54379 2.49634 2.50420 2.57481 2.91566 2.89863 2.87226 2.85679 2.07055 2.05586 2.05820 2.05838 2.07219 2.64946 2.64228 2.06479 2.06739 2.06596 2.62570 2.62722 2.04468 2.63054 2.04508 2.63077 2.04513 2.03791 2.03996 2.63240 2.62617 2.62951 2.04707 2.63395 2.04702 2.63152 2.04601 2.62794 2.04595 1.90429 1.87274 2.08648 2.13331 1.91160 2.23461 1.79331 1.79588 1.85790 1.93960 1.92079 1.87028 1.94442 1.92933 1.77381 1.91117 1.89102 2.02394 1.91795 1.93586 1.95059 1.88831 1.89608 1.92282 1.90254 1.90281 1.78561 1.88536 1.92890 1.98765 1.94619 1.92454 2.16767 2.07794 2.03740 1.92908 1.91661 1.93019 1.88786 1.89903 1.90027 2.13076 2.02240 2.13002 2.13907 2.06559 2.07852 2.08252 2.11352 2.08714 2.07454 2.10014 2.10850 2.02432 2.15523 2.10260 1.92330 2.14176 2.21812 2.00065 2.12711 2.15541 2.11041 2.05587 2.11504 2.08498 2.09584 2.10236 2.08689 2.08817 2.10812 2.07951 2.09930 2.10434 2.07776 2.09996 2.10545 2.07920 2.08186 2.12213 0.03982 -1.99093 2.14918 -0.39845 -2.54813 1.62153 0.36806 2.44471 -1.72608 -0.60637 -2.70861 1.46775 -2.71758 0.47259 1.00797 -2.19842 -3.06497 -0.00846 1.57434 -2.58890 -0.52550 -1.46538 0.65456 2.71796 0.00858 -3.13204 3.05878 -0.08185 0.00584 -3.12970 -0.00463 3.13594 -0.00094 3.13449 0.87522 -1.22466 2.97128 -1.14792 3.03539 0.94814 3.01336 0.91349 -1.17376 0.89590 -2.26658 2.95248 -0.21001 -1.25320 1.86750 0.60036 2.63004 -1.46151 2.67106 -1.58245 0.60918 -1.39975 0.62993 2.82156 -1.07810 3.12360 1.02604 -3.07175 1.12995 -0.96761 1.00807 -1.07342 3.11220 -0.00278 -3.14117 -3.12393 0.02087 -3.13759 0.00157 -0.01535 3.12382 3.13421 -0.00914 -0.01040 3.12944 -0.00059 3.13820 -3.13974 -0.00094 -3.10117 -0.00659 0.04215 3.13674 3.10284 0.01191 -0.03594 -3.12687 3.08435 -0.05810 0.00976 -3.13268 -3.07937 0.06110 -0.00276 3.13771 -0.00799 -3.14058 3.13447 0.00188 -0.00583 3.14127 3.13689 0.00081 -3.14126 -0.00062 -0.00870 3.13195 -3.13497 0.00757 0.00109 -3.13955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.009551 0.002240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.846976e-07 Optimization completed on the basis of negligible forces. -- 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 1.767 1.4254 1.4514 1.4177 1.4356 1.3784 1.3896 1.3605 1.4513 1.3461 1.321 1.3252 1.3625 1.5428 1.5339 1.5199 1.5117 1.0957 1.0879 1.0892 1.0892 1.0966 1.402 1.3982 1.0926 1.094 1.0933 1.3895 1.3903 1.082 1.3921 1.0822 1.3922 1.0822 1.0784 1.0795 1.393 1.3897 1.3915 1.0833 1.3938 1.0832 1.3925 1.0827 1.3907 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0995 107.277 119.5736 122.2264 109.5248 128.0393 102.7491 102.8938 106.4471 111.1214 110.0459 107.1539 111.4161 110.5571 101.6315 109.5143 108.331 115.9635 109.8903 110.9203 111.7558 108.1997 108.6365 110.1667 109.0085 109.0222 102.2989 108.0292 110.5166 113.9017 111.502 110.2612 124.2059 119.0556 116.7287 110.5334 109.8026 110.6034 108.1631 108.8063 108.875 122.0807 115.874 122.0451 122.5636 118.3527 119.0835 119.3214 121.0944 119.5842 118.8649 120.321 120.8139 115.98 123.4961 120.4646 110.1998 122.714 127.0862 114.6301 121.8761 123.4928 120.9288 117.7833 121.1807 119.4614 120.0875 120.451 119.5712 119.6437 120.785 119.1476 120.2747 120.5756 119.0475 120.3171 120.6347 119.1305 119.2811 121.5884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.1434 -114.1974 123.0061 -22.7568 -145.9298 92.9725 21.2357 140.2045 -98.7439 -34.8467 -155.3149 83.9782 -155.7995 26.9942 57.733 -125.9876 -175.6084 -0.4773 90.2962 -148.2409 -30.014 -83.8742 37.5888 155.8157 0.4802 -179.4724 175.2495 -4.7031 0.3331 -179.3249 -0.2556 179.6944 -0.0588 179.593 50.2285 -70.0906 170.3207 -65.6771 174.0038 54.4151 172.7298 52.4107 -67.178 51.3522 -129.8237 169.1825 -11.9935 -71.7755 107.0485 34.4179 150.72 -83.7093 153.0749 -90.6231 34.9476 -80.1609 36.1412 161.7119 -61.7626 178.985 58.8062 -175.9981 64.7495 -55.4293 57.7554 -61.497 178.3242 -0.1209 -179.9517 -178.97 1.1992 -179.7981 0.0604 -0.887 178.9715 179.5673 -0.5266 -0.592 179.3141 -0.0289 179.799 -179.8865 -0.0585 -177.6814 -0.3843 2.4111 179.7082 177.7716 0.6854 -2.0556 -179.1417 176.7088 -3.3419 0.5564 -179.4943 -176.4279 3.5194 -0.1583 179.789 -0.4564 -179.9438 179.5945 0.107 -0.3294 179.9908 179.7239 0.0442 -179.9742 -0.0316 -0.4883 179.4542 -179.6302 0.4274 0.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0512594026 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 10.506390 0.000000 2.926854 11.022563 0.000000 4.515010 10.324054 2.238429 0.000000 4.974995 5.854775 6.347813 6.322011 0.000000 4.444089 12.618776 2.813514 2.846067 7.773284 0.000000 5.707493 13.062046 3.764477 3.077392 8.580050 1.334340 0.000000 5.895193 14.629575 4.079681 4.496436 9.807777 2.168697 2.239432 0.000000 3.160738 10.350378 1.399271 1.394004 5.690199 2.455372 3.261478 4.309142 0.000000 4.214236 11.200634 1.427109 2.295495 7.119962 3.555707 4.128272 4.402000 2.313767 0.000000 3.469832 11.322510 2.405869 2.371212 6.357202 1.437542 2.424166 3.565386 1.532336 3.475099 0.000000 4.904580 10.343530 2.301214 1.414771 6.744260 3.805573 4.041669 5.010698 2.253825 1.521072 3.532629 0.000000 2.738563 9.014426 2.411885 2.412107 4.163513 3.783747 4.612707 5.749408 1.527027 3.327143 2.501031 3.087471 0.000000 4.488781 11.054065 2.418069 3.607665 7.248250 4.958822 5.618197 5.634809 3.491338 1.508916 4.767143 2.548879 4.060722 0.000000 1.733449 8.987466 2.960781 3.714590 3.606240 4.541460 5.588564 6.388853 2.575200 4.071842 3.249853 4.212962 1.394083 4.471333 0.000000 3.998435 7.933504 3.582465 2.749447 3.658882 4.685479 5.233467 6.727059 2.523636 4.162530 3.420783 3.422444 1.391959 4.854755 2.372599 0.000000 2.654294 7.940574 4.290616 4.824704 2.331229 5.852139 6.848325 7.753625 3.849232 5.276957 4.495063 5.267949 2.429196 5.478916 1.384815 2.753847 0.000000 4.498331 6.714873 4.752941 4.123294 2.420968 5.965705 6.557010 8.038234 3.819128 5.356376 4.621544 4.660201 2.435573 5.810747 2.767435 1.384559 2.404078 0.000000 3.957338 6.719745 5.029546 4.984197 1.360055 6.458841 7.263598 8.485459 4.332399 5.819073 5.058923 5.448596 2.806108 6.071184 2.395075 2.387245 1.386573 1.387013 0.000000 4.604223 13.611686 3.072737 3.811181 8.606795 1.335704 2.185541 1.310503 3.288848 3.747437 2.493022 4.439094 4.629716 4.971172 5.145474 5.717740 6.503614 6.971265 7.304054 0.000000 6.395872 14.256460 4.352479 4.060484 9.724933 2.061653 1.307480 1.348274 4.217089 4.547974 3.447646 4.737007 5.666321 5.948133 6.542748 6.407285 7.864699 7.750309 8.394205 2.073600 0.000000 6.190666 4.491231 7.237284 6.962319 1.366531 8.744246 9.436575 10.791987 6.555036 7.816726 7.352094 7.261691 5.058963 7.862601 4.728794 4.274788 3.548943 2.916913 2.375932 9.643277 10.611968 0.000000 6.544448 3.990106 7.168211 6.827841 2.415662 8.947500 9.577819 10.912318 6.604592 7.503614 7.634793 6.876509 5.205729 7.386380 5.053131 4.357490 4.061451 3.154459 2.943794 9.823935 10.712049 1.388801 0.000000 7.319312 3.987468 8.497468 8.110754 2.346589 9.792304 10.440916 11.891349 7.722322 9.124758 8.378591 8.511431 6.229469 9.231580 5.895496 5.376507 4.672173 3.992455 3.521612 10.743101 11.657782 1.386914 2.409761 0.000000 7.916702 2.700654 8.384606 7.881190 3.665287 10.156432 10.697732 12.113520 7.809779 8.587974 8.872970 7.848836 6.469716 8.414317 6.415191 5.508281 5.446742 4.337564 4.295272 11.070287 11.842849 2.397915 1.385904 2.776767 0.000000 8.569095 2.700356 9.549553 9.022055 3.621946 10.913730 11.483895 13.007640 8.780486 10.039411 9.526107 9.320321 7.323465 10.075276 7.100145 6.351783 5.917507 4.987051 4.713550 11.898170 12.711199 2.400203 2.782964 1.385542 2.410001 0.000000 8.821321 1.732270 9.489736 8.909445 4.122929 11.068492 11.591048 13.099605 8.808735 9.790339 9.736872 9.015165 7.416390 9.702210 7.311947 6.397057 6.230056 5.117839 5.013433 12.037057 12.786165 2.758966 2.397324 2.393264 1.386052 1.385627 0.000000 4.893149 12.251187 2.057684 2.793909 8.148007 3.374655 3.779928 3.687597 2.944686 1.096025 3.737079 2.160863 4.208329 2.143510 4.965753 5.070039 6.240637 6.331707 6.827937 3.311012 3.902779 8.874510 8.583216 10.165726 9.657654 11.092079 10.853263 0.000000 2.802692 11.494650 2.726916 3.315696 6.171739 2.062780 3.246869 3.922028 2.165394 4.035256 1.088854 4.347622 2.706604 5.135995 2.964229 3.803547 4.166353 4.806546 4.951344 2.692103 4.092307 7.303137 7.723525 8.296572 9.029618 9.528856 9.846123 4.338809 0.000000 4.187347 11.034421 3.340342 2.621337 6.242178 2.062869 2.562066 4.198706 2.163591 4.277878 1.089109 3.984079 2.762253 5.602439 3.636917 3.276376 4.684110 4.403975 5.001361 3.305789 3.779519 7.171720 7.537270 8.079110 8.721071 9.200226 9.478095 4.572868 1.756699 0.000000 5.952018 10.909717 3.212434 2.045954 7.690294 4.222213 4.134888 5.123448 3.168798 2.194408 4.228839 1.089216 4.103803 3.133237 5.284650 4.283373 6.324300 5.511652 6.415980 4.820873 4.686414 8.114113 7.650469 9.331616 8.515166 10.059136 9.680759 2.386063 5.147626 4.585391 0.000000 5.002293 9.370339 2.852111 2.082901 6.120661 4.718698 5.026469 6.062505 2.741266 2.180653 4.187896 1.097603 3.024318 2.638208 4.067198 3.078005 4.895375 4.110995 4.908271 5.396117 5.803678 6.494836 5.970158 7.768038 6.877701 8.490876 8.088362 3.043662 4.903387 4.550914 1.775252 0.000000 4.382322 11.803151 2.710468 4.378423 7.732055 5.177457 5.968487 5.590965 4.011252 2.158838 5.092399 3.491146 4.609506 1.090155 4.769826 5.590769 5.800056 6.510296 6.589264 4.922178 6.141747 8.451381 8.052678 9.820970 9.133339 10.726228 10.409609 2.483826 5.282440 6.043813 4.066712 3.687576 0.000000 5.575864 11.357232 3.357069 4.122012 8.019973 5.655887 6.123636 6.135854 4.312662 2.141533 5.596561 2.833665 4.932046 1.091051 5.461592 5.548306 6.410920 6.497060 6.872744 5.661800 6.361244 8.503272 7.883452 9.872352 8.789351 10.612399 10.116861 2.477787 6.079184 6.371340 3.066006 2.863089 1.758418 0.000000 4.193029 10.072329 2.697809 3.773389 6.374568 5.440887 6.175129 6.420299 3.549257 2.161871 4.961171 2.797276 3.686632 1.091010 3.950936 4.358706 4.757308 5.117846 5.280017 5.610528 6.678500 6.927010 6.400512 8.308263 7.421837 9.120120 8.721079 3.062974 5.252711 5.712234 3.554549 2.475794 1.769152 1.767317 0.000000 4.873527 8.172841 3.867384 2.374780 4.534072 4.628097 4.900968 6.618309 2.702402 4.188333 3.550174 3.116143 2.139829 5.040936 3.358772 1.081272 3.834926 2.120554 3.358247 5.768088 6.101935 4.951597 4.900151 5.969483 5.883462 6.808111 6.759723 4.989071 4.191590 3.245063 3.762944 2.838055 5.893236 5.579746 4.680762 0.000000 2.773185 8.200745 4.977349 5.798035 2.540054 6.574632 7.662288 8.373612 4.721793 6.013972 5.262202 6.183409 3.407838 6.062768 2.148029 3.835898 1.082065 3.382857 2.141347 7.087045 8.612638 3.809088 4.435903 4.814681 5.793638 6.087632 6.491269 6.952578 4.757580 5.520591 7.258734 5.817517 6.227800 7.026265 5.316222 4.916936 0.000000 5.579822 5.968232 5.661680 4.715445 2.713788 6.731318 7.168564 8.815600 4.660029 6.122653 5.433247 5.225366 3.404010 6.580721 3.849008 2.136488 3.393941 1.081990 2.159674 7.817883 8.400555 2.725544 2.867716 3.596419 3.806636 4.391079 4.467136 7.080249 5.715641 5.070701 5.943769 4.597725 7.364276 7.156123 5.877331 2.427335 4.288859 0.000000 3.989132 13.632953 2.984710 4.297724 8.421236 2.125840 3.211613 2.139391 3.479440 3.850460 2.819762 4.803323 4.635289 4.836692 4.863269 5.878132 6.199168 7.034491 7.165417 1.078643 3.131897 9.530767 9.746620 10.651524 11.040699 11.850646 12.017503 3.531081 2.640220 3.773388 5.339129 5.654990 4.588271 5.637711 5.420545 6.114883 6.641684 7.969290 0.000000 7.463718 14.962916 5.306325 4.783833 10.637893 3.101840 2.088370 2.139449 5.146152 5.320037 4.435501 5.380784 6.594590 6.699757 7.547070 7.221925 8.853564 8.573605 9.307736 3.115175 1.079137 11.468299 11.527874 12.494125 12.606357 13.502725 13.544539 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8.324748 6.912232 5.921142 6.070813 4.908901 4.995526 11.377909 12.086840 3.376806 2.137711 3.858173 1.081419 3.391794 2.149540 9.668204 9.519225 9.187709 8.425362 6.809840 9.079977 8.573252 7.332980 6.195816 6.460367 4.389988 11.370978 12.812826 2.447355 4.940456 0.000000 9.457715 2.853846 10.526921 9.954026 4.483670 11.765627 12.314007 13.885780 9.708850 11.056272 10.368462 10.316358 8.252248 11.132037 8.013945 7.267177 6.808676 5.902213 5.624891 12.775434 13.561791 3.378942 3.864370 2.139251 3.392565 1.081416 2.150247 12.098747 10.345861 9.980479 11.043037 9.510133 11.777842 11.679570 10.185566 7.694658 6.924476 5.268346 12.736714 14.341866 4.946615 2.463301 4.289390 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4203954 0.0623434 0.0605294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.416817 0.000000 3.994344 6.744101 5.042382 5.007915 1.378413 6.513087 7.375405 8.530840 4.348042 6.017888 5.107287 5.603720 2.815195 6.521326 2.400580 2.395742 1.392054 1.392151 0.000000 4.528198 13.598133 3.088341 3.885998 8.643662 1.346070 2.210647 1.325191 3.315157 3.557106 2.515112 4.397484 4.644885 4.677084 5.122926 5.776374 6.490992 7.026638 7.324296 0.000000 6.377098 14.283001 4.364428 4.143474 9.843838 2.095037 1.320989 1.362531 4.269106 4.272613 3.493847 4.647677 5.737431 5.542194 6.579588 6.535925 7.920656 7.884985 8.491337 2.102010 0.000000 6.269900 4.521862 7.253340 6.969556 1.389562 8.803982 9.550609 10.848002 6.570647 8.040127 7.400536 7.418848 5.073654 8.375408 4.765671 4.259455 3.596629 2.886372 2.391976 9.674963 10.716083 0.000000 6.661377 4.024702 7.254608 6.988175 2.420966 9.122176 9.827928 11.069604 6.735072 7.839120 7.797386 7.175225 5.327209 7.979325 5.156119 4.470464 4.143479 3.243692 3.016014 9.948653 10.941577 1.392999 0.000000 7.360205 4.026214 8.419358 7.940745 2.379601 9.707801 10.384669 11.820040 7.601485 9.224563 8.281248 8.512734 6.123304 9.660191 5.860961 5.211691 4.682957 3.828420 3.473732 10.657577 11.605615 1.389723 2.424116 0.000000 8.034266 2.730736 8.431691 7.977419 3.683091 10.288210 10.897143 12.234943 7.892116 8.879440 8.989458 8.087736 6.547910 8.972887 6.500396 5.556767 5.525362 4.364110 4.344659 11.161871 12.027446 2.404874 1.391497 2.797018 0.000000 8.626838 2.731267 9.459391 8.831973 3.658281 10.817954 11.409510 12.925082 8.650493 10.131131 9.419004 9.303162 7.217060 10.503085 7.077609 6.176172 5.944535 4.821393 4.678607 11.804914 12.642267 2.405396 2.798867 1.393820 2.429348 0.000000 8.903147 1.766986 9.446451 8.830678 4.142809 11.064137 11.627893 13.098261 8.760801 9.958453 9.719078 9.094825 7.381570 10.177351 7.331683 6.305444 6.275794 5.023516 5.008563 12.016863 12.819839 2.754883 2.400601 2.399769 1.392512 1.390653 0.000000 5.020384 12.367010 2.075470 2.714454 8.273602 2.976196 3.296926 3.262209 2.856547 1.095724 3.476978 2.154938 4.222615 2.160705 5.057544 5.059989 6.361971 6.368137 6.919238 2.954920 3.404435 9.010399 8.872030 10.153588 9.914895 11.084221 10.958309 0.000000 2.750693 11.481291 2.792493 3.329560 6.214184 2.067860 3.278495 3.950706 2.172781 4.020130 1.087884 4.368291 2.711198 5.192627 2.938207 3.853098 4.158217 4.857711 4.974217 2.706072 4.131987 7.333086 7.843312 8.207296 9.113789 9.434766 9.822506 4.142722 0.000000 4.196858 11.028827 3.367697 2.575699 6.361297 2.074323 2.589911 4.235456 2.158954 4.182870 1.089151 3.943873 2.812625 5.595372 3.668212 3.391439 4.743159 4.529845 5.097409 3.331045 3.821214 7.257451 7.751309 7.991788 8.878267 9.095904 9.479100 4.259922 1.772603 0.000000 6.133797 10.945684 3.249919 2.053113 7.844360 4.162716 4.013372 5.069578 3.204011 2.199530 4.197394 1.089240 4.199734 3.122240 5.432778 4.336684 6.487690 5.593780 6.547659 4.798034 4.580324 8.247992 7.954138 9.284643 8.758291 9.990933 9.734537 2.417339 5.144342 4.488262 0.000000 5.177154 9.498396 2.765448 2.089696 6.339227 4.677957 4.982196 5.970610 2.759956 2.175822 4.197915 1.096570 3.151803 2.699980 4.244993 3.185446 5.106060 4.260320 5.103449 5.327832 5.728260 6.703686 6.311114 7.840476 7.161044 8.547795 8.228023 3.060051 4.928046 4.563624 1.793369 0.000000 4.783816 12.303462 2.693918 4.401232 8.209523 4.888586 5.602668 5.046760 4.063772 2.153534 5.019862 3.501286 4.850355 1.092640 5.159905 5.803050 6.265656 6.817782 7.007703 4.521143 5.636507 8.953227 8.618715 10.259963 9.680860 11.173845 10.895802 2.490701 5.279995 5.977245 4.061853 3.728575 0.000000 5.994859 11.954495 3.369029 4.167350 8.588061 5.393401 5.748611 5.621661 4.403586 2.145372 5.548966 2.866627 5.235324 1.094029 5.901730 5.832701 6.942702 6.889446 7.376620 5.314007 5.844116 9.103964 8.600169 10.376214 9.484141 11.127547 10.706737 2.504126 6.099835 6.314304 3.051418 2.987141 1.770880 0.000000 4.695155 10.626501 2.671855 3.859935 6.998813 5.341219 6.015334 6.094838 3.702952 2.154881 5.056656 2.808962 4.073610 1.093263 4.494359 4.707302 5.382953 5.571387 5.857796 5.403075 6.391816 7.556227 7.068762 8.877041 8.041829 9.676767 9.288494 3.069511 5.415225 5.838986 3.522900 2.510061 1.777429 1.779322 0.000000 4.913023 8.040444 3.807012 2.323433 4.569133 4.729724 5.061673 6.719808 2.685327 4.185759 3.628737 3.109279 2.136058 5.161893 3.365153 1.082002 3.851148 2.136810 3.374210 5.841676 6.251025 4.932705 5.025820 5.774179 5.931895 6.586183 6.637717 4.899896 4.248721 3.369753 3.730764 2.852204 5.978113 5.720940 4.871671 0.000000 2.800566 8.332168 5.041826 5.852282 2.548060 6.580673 7.717735 8.365223 4.751112 6.280087 5.275581 6.382809 3.423717 6.604668 2.157525 3.851345 1.082209 3.393009 2.143947 7.059711 8.651413 3.872828 4.490119 4.895270 5.870455 6.188166 6.579403 7.109245 4.741546 5.569288 7.443612 6.040778 6.759651 7.614619 5.988198 4.933317 0.000000 5.627283 5.804661 5.641515 4.718420 2.716423 6.851121 7.356048 8.932580 4.678242 6.237621 5.531886 5.316598 3.419787 6.891600 3.860494 2.150163 3.401248 1.082227 2.157044 7.902297 8.575517 2.640989 2.920787 3.350356 3.779843 4.128399 4.289971 7.105987 5.789842 5.228434 6.007310 4.728114 7.641817 7.520386 6.282079 2.462588 4.290536 0.000000 3.881224 13.597112 3.004952 4.362928 8.411674 2.131654 3.236645 2.154686 3.492110 3.724913 2.834250 4.782861 4.619074 4.605423 4.808773 5.895579 6.148348 7.044095 7.142006 1.078420 3.160003 9.522379 9.807768 10.553097 11.077146 11.748385 11.968164 3.305387 2.651753 3.795774 5.349339 5.584560 4.253104 5.373581 5.245350 6.144691 6.578303 8.001734 0.000000 7.449000 14.999366 5.311833 4.867905 10.774341 3.136181 2.101538 2.155265 5.200539 5.025291 4.483309 5.277851 6.674697 6.241270 7.592122 7.365487 8.920503 8.726683 9.420522 3.144081 1.079508 11.589348 11.784052 12.448727 12.816367 13.438087 13.592182 4.087933 5.171255 4.679031 5.002733 6.371708 6.372765 6.385674 7.141615 6.966663 9.683429 9.346209 4.173748 0.000000 6.068545 4.884124 6.520669 6.460543 2.663175 8.617018 9.366813 10.460468 6.173462 7.049638 7.356635 6.490686 4.832804 7.057744 4.648533 4.139663 3.775616 3.126570 2.879719 9.351703 10.408499 2.151008 1.083251 3.401901 2.153494 3.882048 3.388244 8.112214 7.414339 7.446387 7.304882 5.585380 7.673360 7.673805 6.104459 4.738191 4.151916 3.072011 9.170023 11.263811 0.000000 7.352463 4.890127 8.642315 8.171474 2.590113 9.674951 10.367121 11.816140 7.743776 9.559568 8.230985 8.895239 6.275812 10.106214 5.937889 5.454360 4.755272 4.126692 3.673482 10.636195 11.603331 2.143337 3.399367 1.083238 3.880118 2.159090 3.389577 10.430284 8.073218 7.874994 9.685261 8.329267 10.656382 10.880062 9.389531 6.054699 4.889321 3.761857 10.524867 12.456657 4.286475 0.000000 8.536526 2.869320 8.689678 8.258275 4.566763 10.709990 11.284788 12.568065 8.267797 8.987474 9.480740 8.186492 7.018533 8.938744 7.043135 6.050148 6.174610 5.000890 5.076036 11.542281 12.365927 3.389805 2.151173 3.879687 1.082693 3.408594 2.155258 10.040804 9.668144 9.431180 8.796649 7.187302 9.674808 9.351231 7.970495 6.340219 6.541042 4.441527 11.465689 13.125055 2.486327 4.962802 0.000000 9.503441 2.872015 10.392025 9.671732 4.530408 11.593023 12.143378 13.732493 9.512785 11.082564 10.188163 10.215468 8.093858 11.515076 7.965064 7.029491 6.827492 5.692448 5.574639 12.620297 13.403015 3.389770 3.881521 2.153691 3.409273 1.082667 2.154180 12.008231 10.195037 9.786797 10.871929 9.494820 12.192743 12.138420 10.712737 7.391118 7.039758 4.956287 12.589751 14.178223 4.964708 2.494759 4.301007 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080793 0.0618076 0.0594834 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= 717 713 713 717 717 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 2667.6298847137 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505934039 PCM SMD-Coulomb. Total charges None 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 2671.7647979620 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0510165667 PCM SMD-Coulomb. Total charges None 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 2673.5772615798 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511829121 PCM SMD-Coulomb. Total charges None 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 2673.0455960249 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511324860 PCM SMD-Coulomb. Total charges None 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 2673.9109405273 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511725857 PCM SMD-Coulomb. Total charges None 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 2674.9461612437 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512890978 PCM SMD-Coulomb. Total charges None 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 2674.6849635756 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513196911 PCM SMD-Coulomb. Total charges None 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 2674.0193321308 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513401190 PCM SMD-Coulomb. Total charges None 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 2672.7864719545 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513243606 PCM SMD-Coulomb. Total charges None 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 2671.4349393166 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513034682 PCM SMD-Coulomb. Total charges None 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 2671.0162189872 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512961546 PCM SMD-Coulomb. Total charges None 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 2670.9543380985 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513433521 PCM SMD-Coulomb. Total charges None 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 2671.6124663728 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513551532 PCM SMD-Coulomb. Total charges None 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 2672.2129030625 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513919185 PCM SMD-Coulomb. Total charges None 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 2672.5685030860 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513999335 PCM SMD-Coulomb. Total charges None 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 2672.0568844959 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513758486 PCM SMD-Coulomb. Total charges None 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 2672.8777819102 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513980454 PCM SMD-Coulomb. Total charges None 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 2673.1903594300 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0514122915 PCM SMD-Coulomb. Total charges None 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 2672.2789801086 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513828581 PCM SMD-Coulomb. Total charges None 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 2671.9766637311 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513702393 PCM SMD-Coulomb. Total charges None 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 2673.2475298085 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0514082982 PCM SMD-Coulomb. Total charges None 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 2673.0868881503 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513964710 PCM SMD-Coulomb. Total charges None 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 2673.0839497397 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513918229 PCM SMD-Coulomb. Total charges None 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 2673.0250102326 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513883316 PCM SMD-Coulomb. Total charges None 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 2672.9691323156 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513846038 PCM SMD-Coulomb. Total charges None 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 2672.9884734952 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513867106 PCM SMD-Coulomb. Total charges None 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 2673.0070676497 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513888628 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= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-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= 714 713 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37821187408 -2044.62993326797 -0.251721393886 -2044.93516087004 -0.305227602067 -2044.95662322004 -0.021462350006 -2044.96869898639 -0.012075766350 -2044.96912051944 -0.000421533047 -2044.96918233472 -0.000061815284 -2044.96918536354 -0.000003028820 -2044.96918563748 -0.000000273939 -2044.96918568170 -0.000000044221 -2044.96918568428 -0.000000002576 -2044.96918568450 -0.000000000221 -2044.96918568468 -0.000000000183 -2044.96918568471 -0.000000000023 -2044.96918568465 0.000000000060 -2044.96918568 15 2.039020767023e+03 -1.019898977063e+04 3.419616160952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.47497996e+00 -4.02497282e-01 6.14699957e-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 0.008936141 -0.004534100 0.012814763 -0.011349550 -0.003600267 -0.009720491 0.007144575 -0.007311456 0.010802912 -0.001372832 0.012031272 -0.009389696 -0.003393526 -0.000017217 0.012120703 -0.008479601 -0.005253520 0.007955427 -0.006852127 0.012018622 -0.013143909 0.015401301 -0.001323503 0.001473734 -0.009828975 0.006917532 0.007860449 0.006208861 -0.006122157 -0.008722411 -0.006005843 0.003507622 0.005140343 0.001607085 -0.007685771 -0.010221076 -0.000653591 0.000099000 -0.000686128 0.000198848 -0.004408086 0.000253543 -0.004720933 0.001606966 -0.003959408 -0.000394002 0.002400583 -0.004746535 -0.001771214 -0.002002374 0.003830454 -0.002260961 0.002745023 -0.004081173 0.007478780 0.000511439 -0.001527099 -0.002021656 -0.010153226 0.013252795 0.012586531 0.008601627 -0.010034077 -0.005360117 -0.000603195 -0.005249171 0.004009561 -0.003313308 -0.001343537 -0.001777300 0.002429946 0.003744377 0.001962184 -0.003136546 -0.003555800 -0.004350044 0.002530877 0.001340374 0.005616431 0.001868023 0.004927796 -0.000244378 0.001656435 0.000958136 0.000574767 -0.001608930 -0.000340724 -0.000332518 -0.000633090 -0.002023801 0.000605066 0.001348810 0.000100173 -0.000999489 0.000432447 0.001925333 0.001156759 0.000342820 0.001970506 0.000889868 -0.000302167 -0.002452030 -0.002084511 0.000869121 0.000614785 0.002043569 0.000222566 -0.000423530 -0.000845830 -0.000145001 -0.000045456 -0.001280868 -0.000821995 0.000670813 -0.000871606 -0.000265398 -0.000362997 0.000222579 0.000323505 -0.000420475 0.000968649 0.000953882 0.001165993 0.001248983 0.000432745 0.000960612 -0.000415806 -0.000691140 -0.001071679 -0.001193260 0.000081585 -0.000362818 0.015401301 0.005203179 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97501298019 -2044.97501719077 -0.000004210582 -2044.97501716567 0.000000025099 -2044.97501723553 -0.000000069855 -2044.97501723676 -0.000000001234 -2044.97501723699 -0.000000000225 -2044.97501723735 -0.000000000358 -2044.97501723716 0.000000000189 -2044.97501724 8 2.038181774158e+03 -1.015368480125e+04 3.397576330069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT329532.200S Tue Jul 6 22:00:42 2021 -1.41439802e+00 -5.15304517e-01 5.41568968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9750172 7.85E-9 4.702E-6 -17.1303985,5.9737284,11.15667,-16.9077351,-11.1125457,5.120956 C01 [X(C19H17Cl2N3O3)] -1.1669094 -0.8964703 -0.6277108 -0.000001210 -0.000009590 -0.000004425 0.000001149 0.000004803 -0.000003148 0.000001342 -0.000000495 -0.000004868 -0.000000271 0.000007822 0.000006095 0.000001315 -0.000007886 -0.000002493 0.000002077 -0.000000806 0.000008357 0.000000239 0.000002755 0.000011809 -0.000005189 0.000000440 0.000005617 -0.000003527 -0.000000601 0.000001119 -0.000002113 0.000003701 -0.000001612 -0.000000269 -0.000002563 0.000005981 0.000002360 0.000006540 -0.000001448 0.000001622 -0.000001429 0.000000696 0.000002131 0.000005679 -0.000010381 0.000000957 -0.000008445 0.000002128 0.000000014 0.000001696 0.000001918 0.000002302 -0.000008853 -0.000001585 -0.000001554 -0.000002196 0.000003099 -0.000000747 -0.000004770 -0.000001003 -0.000000578 -0.000001761 0.000005061 -0.000002281 0.000003469 0.000008181 0.000000683 -0.000003319 -0.000001141 0.000000930 -0.000001186 -0.000005693 0.000000746 -0.000005227 0.000000126 0.000001184 0.000001531 -0.000006576 0.000000452 -0.000003421 0.000000075 -0.000000632 0.000000944 -0.000004350 -0.000000361 0.000005966 -0.000002598 -0.000000664 -0.000005698 0.000007002 -0.000000923 -0.000001447 0.000010172 -0.000001135 0.000011390 0.000000310 0.000000108 0.000008889 -0.000003129 0.000001155 0.000003022 -0.000009848 0.000000539 0.000008856 -0.000009042 0.000001338 0.000004363 -0.000010514 -0.000001798 0.000003969 0.000004273 0.000001072 -0.000011834 -0.000003465 -0.000000766 0.000001809 0.000002356 0.000000033 -0.000005192 0.000003076 -0.000001895 0.000006423 0.000011275 0.000001464 -0.000000563 -0.000007917 -0.000000189 -0.000008291 0.000003781 0.000001104 0.000004690 -0.000009722 -0.000000214 -0.000003183 0.000002450 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-300 PAULAPLA Optimization difenoconazole_RR CONF92 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF92 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF92/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 1.767 1.4254 1.4514 1.4177 1.4356 1.3784 1.3896 1.3605 1.4513 1.3461 1.321 1.3252 1.3625 1.5428 1.5339 1.5199 1.5117 1.0957 1.0879 1.0892 1.0892 1.0966 1.402 1.3982 1.0926 1.094 1.0933 1.3895 1.3903 1.082 1.3921 1.0822 1.3922 1.0822 1.0784 1.0795 1.393 1.3897 1.3915 1.0833 1.3938 1.0832 1.3925 1.0827 1.3907 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2.1434 -114.1974 123.0061 -22.7568 -145.9298 92.9725 21.2357 140.2045 -98.7439 -34.8467 -155.3149 83.9782 -155.7995 26.9942 57.733 -125.9876 -175.6084 -0.4773 90.2962 -148.2409 -30.014 -83.8742 37.5888 155.8157 0.4802 -179.4724 175.2495 -4.7031 0.3331 -179.3249 -0.2556 179.6944 -0.0588 179.593 50.2285 -70.0906 170.3207 -65.6771 174.0038 54.4151 172.7298 52.4107 -67.178 51.3522 -129.8237 169.1825 -11.9935 -71.7755 107.0485 34.4179 150.72 -83.7093 153.0749 -90.6231 34.9476 -80.1609 36.1412 161.7119 -61.7626 178.985 58.8062 -175.9981 64.7495 -55.4293 57.7554 -61.497 178.3242 -0.1209 -179.9517 -178.97 1.1992 -179.7981 0.0604 -0.887 178.9715 179.5673 -0.5266 -0.592 179.3141 -0.0289 179.799 -179.8865 -0.0585 -177.6814 -0.3843 2.4111 179.7082 177.7716 0.6854 -2.0556 -179.1417 176.7088 -3.3419 0.5564 -179.4943 -176.4279 3.5194 -0.1583 179.789 -0.4564 -179.9438 179.5945 0.107 -0.3294 179.9908 179.7239 0.0442 -179.9742 -0.0316 -0.4883 179.4542 -179.6302 0.4274 0.0485 -179.8939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00163 0.00261 0.00351 0.00516 0.00639 0.00789 0.00839 0.01239 0.01336 0.01692 0.01734 0.01761 0.01835 0.01858 0.02077 0.02144 0.02338 0.02345 0.02449 0.02521 0.02634 0.02734 0.02763 0.02919 0.02989 0.03127 0.03503 0.03651 0.03669 0.04196 0.04234 0.04435 0.04484 0.04681 0.05047 0.05250 0.05800 0.05939 0.07100 0.07309 0.08345 0.08823 0.09122 0.09967 0.10322 0.10773 0.10900 0.11159 0.11239 0.11479 0.11571 0.11606 0.11699 0.11729 0.12172 0.12324 0.12433 0.14743 0.14828 0.15387 0.15397 0.15829 0.17402 0.17464 0.17512 0.18188 0.19225 0.19351 0.19682 0.20470 0.20967 0.21260 0.22045 0.22122 0.23222 0.23748 0.24032 0.24495 0.25016 0.25137 0.25481 0.27929 0.28707 0.29057 0.29589 0.30374 0.30648 0.31805 0.32782 0.33176 0.33436 0.33494 0.33616 0.34078 0.34335 0.34624 0.34727 0.35117 0.35866 0.35914 0.35954 0.36112 0.36203 0.36298 0.36386 0.36589 0.36887 0.37234 0.37717 0.38227 0.40366 0.40835 0.41294 0.42763 0.44291 0.44391 0.46320 0.46576 0.46753 0.48490 0.49716 0.50923 0.51866 0.53273 0.55526 Angle between quadratic step and forces= 76.67 degrees. 1 2 0.00011601 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34325 3.33912 2.69355 2.74278 2.67898 2.71286 2.60482 2.62589 2.57096 2.74258 2.54370 2.49631 2.50425 2.57481 2.91547 2.89872 2.87212 2.85665 2.07062 2.05580 2.05820 2.05837 2.07222 2.64946 2.64229 2.06479 2.06742 2.06597 2.62569 2.62722 2.04469 2.63060 2.04508 2.63078 2.04511 2.03792 2.03997 2.63239 2.62620 2.62955 2.04705 2.63394 2.04702 2.63147 2.04599 2.62795 2.04594 1.90415 1.87234 2.08695 2.13325 1.91157 2.23471 1.79331 1.79584 1.85785 1.93943 1.92066 1.87019 1.94458 1.92959 1.77380 1.91138 1.89073 2.02395 1.91795 1.93592 1.95051 1.88844 1.89606 1.92277 1.90256 1.90280 1.78545 1.88546 1.92888 1.98796 1.94608 1.92442 2.16780 2.07791 2.03730 1.92917 1.91642 1.93039 1.88780 1.89903 1.90023 2.13071 2.02238 2.13009 2.13914 2.06564 2.07840 2.08255 2.11350 2.08714 2.07458 2.10000 2.10860 2.02423 2.15541 2.10250 1.92335 2.14176 2.21807 2.00067 2.12714 2.15536 2.11061 2.05571 2.11500 2.08500 2.09592 2.10227 2.08691 2.08818 2.10810 2.07952 2.09919 2.10444 2.07777 2.09993 2.10547 2.07922 2.08185 2.12212 0.03741 -1.99312 2.14686 -0.39718 -2.54695 1.62268 0.37063 2.44703 -1.72341 -0.60819 -2.71076 1.46570 -2.71921 0.47114 1.00763 -2.19890 -3.06494 -0.00833 1.57597 -2.58729 -0.52384 -1.46388 0.65605 2.71950 0.00838 -3.13238 3.05868 -0.08208 0.00581 -3.12981 -0.00446 3.13626 -0.00103 3.13449 0.87665 -1.22331 2.97266 -1.14628 3.03694 0.94972 3.01470 0.91474 -1.17248 0.89627 -2.26585 2.95279 -0.20933 -1.25272 1.86835 0.60071 2.63056 -1.46100 2.67166 -1.58167 0.60995 -1.39907 0.63078 2.82241 -1.07796 3.12388 1.02636 -3.07175 1.13009 -0.96742 1.00802 -1.07333 3.11234 -0.00211 -3.14075 -3.12362 0.02093 -3.13807 0.00105 -0.01548 3.12364 3.13404 -0.00919 -0.01033 3.12962 -0.00051 3.13809 -3.13961 -0.00102 -3.10113 -0.00671 0.04208 3.13650 3.10270 0.01196 -0.03588 -3.12661 3.08415 -0.05833 0.00971 -3.13277 -3.07925 0.06142 -0.00276 3.13791 -0.00797 -3.14061 3.13452 0.00187 -0.00575 3.14143 3.13677 0.00077 -3.14114 -0.00055 -0.00852 3.13207 -3.13514 0.00746 0.00085 -3.13974 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-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00004 0.00003 -0.00003 -0.00005 -0.00004 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00008 -0.00009 0.00011 0.00012 0.00003 0.00001 -0.00011 -0.00010 -0.00011 -0.00008 -0.00007 -0.00008 -0.00000 -0.00002 -0.00003 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00004 0.00004 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00003 0.00004 0.00003 -0.00003 -0.00005 -0.00004 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00008 -0.00009 0.00011 0.00012 0.00003 0.00001 -0.00011 -0.00010 -0.00011 -0.00008 -0.00007 -0.00008 -0.00000 -0.00002 -0.00003 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00004 0.00004 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 3.34324 3.33911 2.69356 2.74277 2.67898 2.71287 2.60482 2.62589 2.57096 2.74258 2.54370 2.49630 2.50424 2.57481 2.91548 2.89872 2.87211 2.85665 2.07062 2.05580 2.05820 2.05836 2.07222 2.64946 2.64229 2.06479 2.06741 2.06597 2.62569 2.62722 2.04469 2.63060 2.04508 2.63078 2.04511 2.03792 2.03997 2.63239 2.62619 2.62955 2.04705 2.63394 2.04702 2.63147 2.04599 2.62795 2.04594 1.90415 1.87234 2.08695 2.13325 1.91157 2.23471 1.79331 1.79584 1.85785 1.93944 1.92067 1.87018 1.94458 1.92958 1.77380 1.91139 1.89074 2.02396 1.91793 1.93592 1.95051 1.88844 1.89606 1.92278 1.90255 1.90279 1.78545 1.88546 1.92888 1.98797 1.94608 1.92442 2.16780 2.07791 2.03730 1.92916 1.91642 1.93040 1.88780 1.89902 1.90023 2.13071 2.02239 2.13009 2.13914 2.06565 2.07839 2.08255 2.11350 2.08713 2.07458 2.09999 2.10860 2.02423 2.15541 2.10250 1.92335 2.14177 2.21807 2.00067 2.12714 2.15536 2.11059 2.05572 2.11500 2.08500 2.09592 2.10227 2.08691 2.08818 2.10810 2.07952 2.09919 2.10444 2.07777 2.09993 2.10547 2.07922 2.08184 2.12212 0.03744 -1.99309 2.14690 -0.39721 -2.54700 1.62263 0.37062 2.44701 -1.72343 -0.60819 -2.71076 1.46569 -2.71929 0.47105 1.00774 -2.19878 -3.06491 -0.00833 1.57585 -2.58739 -0.52395 -1.46396 0.65598 2.71942 0.00838 -3.13240 3.05865 -0.08213 0.00581 -3.12981 -0.00446 3.13627 -0.00102 3.13448 0.87666 -1.22331 2.97266 -1.14627 3.03695 0.94974 3.01472 0.91475 -1.17246 0.89625 -2.26588 2.95278 -0.20936 -1.25274 1.86831 0.60072 2.63058 -1.46098 2.67169 -1.58165 0.60998 -1.39905 0.63080 2.82243 -1.07792 3.12392 1.02639 -3.07171 1.13012 -0.96740 1.00807 -1.07328 3.11238 -0.00211 -3.14076 -3.12360 0.02093 -3.13805 0.00108 -0.01548 3.12365 3.13402 -0.00920 -0.01034 3.12962 -0.00051 3.13807 -3.13962 -0.00103 -3.10112 -0.00670 0.04207 3.13650 3.10270 0.01196 -0.03586 -3.12661 3.08415 -0.05833 0.00970 -3.13277 -3.07924 0.06142 -0.00275 3.13791 -0.00797 -3.14062 3.13451 0.00186 -0.00576 3.14142 3.13678 0.00077 -3.14113 -0.00054 -0.00851 3.13208 -3.13514 0.00746 0.00084 -3.13974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000502 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.687370e-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 1.767 1.4254 1.4514 1.4177 1.4356 1.3784 1.3896 1.3605 1.4513 1.3461 1.321 1.3252 1.3625 1.5428 1.5339 1.5199 1.5117 1.0957 1.0879 1.0892 1.0892 1.0966 1.402 1.3982 1.0926 1.094 1.0933 1.3895 1.3903 1.082 1.3921 1.0822 1.3922 1.0822 1.0784 1.0795 1.393 1.3897 1.3915 1.0833 1.3938 1.0832 1.3925 1.0827 1.3907 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0995 107.277 119.5736 122.2264 109.5248 128.0393 102.7491 102.8938 106.4471 111.1214 110.0459 107.1539 111.4161 110.5571 101.6315 109.5143 108.331 115.9635 109.8903 110.9203 111.7558 108.1997 108.6365 110.1667 109.0085 109.0222 102.2989 108.0292 110.5166 113.9017 111.502 110.2612 124.2059 119.0556 116.7287 110.5334 109.8026 110.6034 108.1631 108.8063 108.875 122.0807 115.874 122.0451 122.5636 118.3527 119.0835 119.3214 121.0944 119.5842 118.8649 120.321 120.8139 115.98 123.4961 120.4646 110.1998 122.714 127.0862 114.6301 121.8761 123.4928 120.9288 117.7833 121.1807 119.4614 120.0875 120.451 119.5712 119.6437 120.785 119.1476 120.2747 120.5756 119.0475 120.3171 120.6347 119.1305 119.2811 121.5884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.1434 -114.1974 123.0061 -22.7568 -145.9298 92.9725 21.2357 140.2045 -98.7439 -34.8467 -155.3149 83.9782 -155.7995 26.9942 57.733 -125.9876 -175.6084 -0.4773 90.2962 -148.2409 -30.014 -83.8742 37.5888 155.8157 0.4802 -179.4724 175.2495 -4.7031 0.3331 -179.3249 -0.2556 179.6944 -0.0588 179.593 50.2285 -70.0906 170.3207 -65.6771 174.0038 54.4151 172.7298 52.4107 -67.178 51.3522 -129.8237 169.1825 -11.9935 -71.7755 107.0485 34.4179 150.72 -83.7093 153.0749 -90.6231 34.9476 -80.1609 36.1412 161.7119 -61.7626 178.985 58.8062 -175.9981 64.7495 -55.4293 57.7554 -61.497 178.3242 -0.1209 -179.9517 -178.97 1.1992 -179.7981 0.0604 -0.887 178.9715 179.5673 -0.5266 -0.592 179.3141 -0.0289 179.799 -179.8865 -0.0585 -177.6814 -0.3843 2.4111 179.7082 177.7716 0.6854 -2.0556 -179.1417 176.7088 -3.3419 0.5564 -179.4943 -176.4279 3.5194 -0.1583 179.789 -0.4564 -179.9438 179.5945 0.107 -0.3294 179.9908 179.7239 0.0442 -179.9742 -0.0316 -0.4883 179.4542 -179.6302 0.4274 0.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2673.0070676497 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513888628 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.623686 0.000000 3.044523 10.984552 0.000000 4.604350 10.235334 2.277202 0.000000 5.022497 5.909626 6.378868 6.361420 0.000000 4.403263 12.615005 2.832382 2.896896 7.847303 0.000000 5.707987 13.089367 3.783866 3.135992 8.714586 1.360495 0.000000 5.834677 14.629860 4.084809 4.583424 9.870774 2.190870 2.258703 0.000000 3.212269 10.306469 1.425368 1.417656 5.724544 2.479186 3.309074 4.347277 0.000000 4.454519 11.368165 1.451417 2.302263 7.347729 3.372008 3.890050 4.148486 2.343534 0.000000 3.455636 11.307238 2.448825 2.383303 6.425198 1.451311 2.462339 3.600779 1.542799 3.406367 0.000000 5.091717 10.410654 2.303497 1.435584 6.920356 3.756368 3.959236 4.939869 2.297717 1.519861 3.527492 0.000000 2.780369 8.993047 2.425598 2.439418 4.191058 3.818592 4.691800 5.785194 1.533936 3.463609 2.528868 3.208315 0.000000 4.906989 11.530070 2.420246 3.660793 7.747076 4.752336 5.332864 5.211215 3.590762 1.511674 4.757258 2.570379 4.354103 0.000000 1.769174 9.034914 3.016308 3.762534 3.628420 4.543395 5.636653 6.386603 2.595511 4.287427 3.253490 4.380809 1.402031 4.898308 0.000000 4.046509 7.846727 3.561143 2.745240 3.684529 4.771905 5.373645 6.810774 2.528107 4.255261 3.493508 3.503550 1.398240 5.111802 2.384154 0.000000 2.684407 8.020585 4.335650 4.869831 2.349244 5.871415 6.919248 7.762550 3.872226 5.513566 4.516313 5.450870 2.442029 5.971656 1.389456 2.769168 0.000000 4.545235 6.636247 4.740741 4.127725 2.440528 6.053607 6.704674 8.121213 3.830648 5.493401 4.695880 4.770021 2.445502 6.156460 2.778346 1.390263 2.416817 0.000000 3.994344 6.744101 5.042382 5.007915 1.378413 6.513087 7.375405 8.530840 4.348042 6.017888 5.107287 5.603720 2.815195 6.521326 2.400580 2.395742 1.392054 1.392151 0.000000 4.528198 13.598133 3.088341 3.885998 8.643662 1.346070 2.210647 1.325191 3.315157 3.557106 2.515112 4.397484 4.644885 4.677084 5.122926 5.776374 6.490992 7.026638 7.324296 0.000000 6.377098 14.283001 4.364428 4.143474 9.843838 2.095037 1.320989 1.362531 4.269106 4.272613 3.493847 4.647677 5.737431 5.542194 6.579588 6.535925 7.920656 7.884985 8.491337 2.102010 0.000000 6.269900 4.521862 7.253340 6.969556 1.389562 8.803982 9.550609 10.848002 6.570647 8.040127 7.400536 7.418848 5.073654 8.375408 4.765671 4.259455 3.596629 2.886372 2.391976 9.674963 10.716083 0.000000 6.661377 4.024702 7.254608 6.988175 2.420966 9.122176 9.827928 11.069604 6.735072 7.839120 7.797386 7.175225 5.327209 7.979325 5.156119 4.470464 4.143479 3.243692 3.016014 9.948653 10.941577 1.392999 0.000000 7.360205 4.026214 8.419358 7.940745 2.379601 9.707801 10.384669 11.820040 7.601485 9.224563 8.281248 8.512734 6.123304 9.660191 5.860961 5.211691 4.682957 3.828420 3.473732 10.657577 11.605615 1.389723 2.424116 0.000000 8.034266 2.730736 8.431691 7.977419 3.683091 10.288210 10.897143 12.234943 7.892116 8.879440 8.989458 8.087736 6.547910 8.972887 6.500396 5.556767 5.525362 4.364110 4.344659 11.161871 12.027446 2.404874 1.391497 2.797018 0.000000 8.626838 2.731267 9.459391 8.831973 3.658281 10.817954 11.409510 12.925082 8.650493 10.131131 9.419004 9.303162 7.217060 10.503085 7.077609 6.176172 5.944535 4.821393 4.678607 11.804914 12.642267 2.405396 2.798867 1.393820 2.429348 0.000000 8.903147 1.766986 9.446451 8.830678 4.142809 11.064137 11.627893 13.098261 8.760801 9.958453 9.719078 9.094825 7.381570 10.177351 7.331683 6.305444 6.275794 5.023516 5.008563 12.016863 12.819839 2.754883 2.400601 2.399769 1.392512 1.390653 0.000000 5.020384 12.367010 2.075470 2.714454 8.273602 2.976196 3.296926 3.262209 2.856547 1.095724 3.476978 2.154938 4.222615 2.160705 5.057544 5.059989 6.361971 6.368137 6.919238 2.954920 3.404435 9.010399 8.872030 10.153588 9.914895 11.084221 10.958309 0.000000 2.750693 11.481291 2.792493 3.329560 6.214184 2.067860 3.278495 3.950706 2.172781 4.020130 1.087884 4.368291 2.711198 5.192627 2.938207 3.853098 4.158217 4.857711 4.974217 2.706072 4.131987 7.333086 7.843312 8.207296 9.113789 9.434766 9.822506 4.142722 0.000000 4.196858 11.028827 3.367697 2.575699 6.361297 2.074323 2.589911 4.235456 2.158954 4.182870 1.089151 3.943873 2.812625 5.595372 3.668212 3.391439 4.743159 4.529845 5.097409 3.331045 3.821214 7.257451 7.751309 7.991788 8.878267 9.095904 9.479100 4.259922 1.772603 0.000000 6.133797 10.945684 3.249919 2.053113 7.844360 4.162716 4.013372 5.069578 3.204011 2.199530 4.197394 1.089240 4.199734 3.122240 5.432778 4.336684 6.487690 5.593780 6.547659 4.798034 4.580324 8.247992 7.954138 9.284643 8.758291 9.990933 9.734537 2.417339 5.144342 4.488262 0.000000 5.177154 9.498396 2.765448 2.089696 6.339227 4.677957 4.982196 5.970610 2.759956 2.175822 4.197915 1.096570 3.151803 2.699980 4.244993 3.185446 5.106060 4.260320 5.103449 5.327832 5.728260 6.703686 6.311114 7.840476 7.161044 8.547795 8.228023 3.060051 4.928046 4.563624 1.793369 0.000000 4.783816 12.303462 2.693918 4.401232 8.209523 4.888586 5.602668 5.046760 4.063772 2.153534 5.019862 3.501286 4.850355 1.092640 5.159905 5.803050 6.265656 6.817782 7.007703 4.521143 5.636507 8.953227 8.618715 10.259963 9.680860 11.173845 10.895802 2.490701 5.279995 5.977245 4.061853 3.728575 0.000000 5.994859 11.954495 3.369029 4.167350 8.588061 5.393401 5.748611 5.621661 4.403586 2.145372 5.548966 2.866627 5.235324 1.094029 5.901730 5.832701 6.942702 6.889446 7.376620 5.314007 5.844116 9.103964 8.600169 10.376214 9.484141 11.127547 10.706737 2.504126 6.099835 6.314304 3.051418 2.987141 1.770880 0.000000 4.695155 10.626501 2.671855 3.859935 6.998813 5.341219 6.015334 6.094838 3.702952 2.154881 5.056656 2.808962 4.073610 1.093263 4.494359 4.707302 5.382953 5.571387 5.857796 5.403075 6.391816 7.556227 7.068762 8.877041 8.041829 9.676767 9.288494 3.069511 5.415225 5.838986 3.522900 2.510061 1.777429 1.779322 0.000000 4.913023 8.040444 3.807012 2.323433 4.569133 4.729724 5.061673 6.719808 2.685327 4.185759 3.628737 3.109279 2.136058 5.161893 3.365153 1.082002 3.851148 2.136810 3.374210 5.841676 6.251025 4.932705 5.025820 5.774179 5.931895 6.586183 6.637717 4.899896 4.248721 3.369753 3.730764 2.852204 5.978113 5.720940 4.871671 0.000000 2.800566 8.332168 5.041826 5.852282 2.548060 6.580673 7.717735 8.365223 4.751112 6.280087 5.275581 6.382809 3.423717 6.604668 2.157525 3.851345 1.082209 3.393009 2.143947 7.059711 8.651413 3.872828 4.490119 4.895270 5.870455 6.188166 6.579403 7.109245 4.741546 5.569288 7.443612 6.040778 6.759651 7.614619 5.988198 4.933317 0.000000 5.627283 5.804661 5.641515 4.718420 2.716423 6.851121 7.356048 8.932580 4.678242 6.237621 5.531886 5.316598 3.419787 6.891600 3.860494 2.150163 3.401248 1.082227 2.157044 7.902297 8.575517 2.640989 2.920787 3.350356 3.779843 4.128399 4.289971 7.105987 5.789842 5.228434 6.007310 4.728114 7.641817 7.520386 6.282079 2.462588 4.290536 0.000000 3.881224 13.597112 3.004952 4.362928 8.411674 2.131654 3.236645 2.154686 3.492110 3.724913 2.834250 4.782861 4.619074 4.605423 4.808773 5.895579 6.148348 7.044095 7.142006 1.078420 3.160003 9.522379 9.807768 10.553097 11.077146 11.748385 11.968164 3.305387 2.651753 3.795774 5.349339 5.584560 4.253104 5.373581 5.245350 6.144691 6.578303 8.001734 0.000000 7.449000 14.999366 5.311833 4.867905 10.774341 3.136181 2.101538 2.155265 5.200539 5.025291 4.483309 5.277851 6.674697 6.241270 7.592122 7.365487 8.920503 8.726683 9.420522 3.144081 1.079508 11.589348 11.784052 12.448727 12.816367 13.438087 13.592182 4.087933 5.171255 4.679031 5.002733 6.371708 6.372765 6.385674 7.141615 6.966663 9.683429 9.346209 4.173748 0.000000 6.068545 4.884124 6.520669 6.460543 2.663175 8.617018 9.366813 10.460468 6.173462 7.049638 7.356635 6.490686 4.832804 7.057744 4.648533 4.139663 3.775616 3.126570 2.879719 9.351703 10.408499 2.151008 1.083251 3.401901 2.153494 3.882048 3.388244 8.112214 7.414339 7.446387 7.304882 5.585380 7.673360 7.673805 6.104459 4.738191 4.151916 3.072011 9.170023 11.263811 0.000000 7.352463 4.890127 8.642315 8.171474 2.590113 9.674951 10.367121 11.816140 7.743776 9.559568 8.230985 8.895239 6.275812 10.106214 5.937889 5.454360 4.755272 4.126692 3.673482 10.636195 11.603331 2.143337 3.399367 1.083238 3.880118 2.159090 3.389577 10.430284 8.073218 7.874994 9.685261 8.329267 10.656382 10.880062 9.389531 6.054699 4.889321 3.761857 10.524867 12.456657 4.286475 0.000000 8.536526 2.869320 8.689678 8.258275 4.566763 10.709990 11.284788 12.568065 8.267797 8.987474 9.480740 8.186492 7.018533 8.938744 7.043135 6.050148 6.174610 5.000890 5.076036 11.542281 12.365927 3.389805 2.151173 3.879687 1.082693 3.408594 2.155258 10.040804 9.668144 9.431180 8.796649 7.187302 9.674808 9.351231 7.970495 6.340219 6.541042 4.441527 11.465689 13.125055 2.486327 4.962802 0.000000 9.503441 2.872015 10.392025 9.671732 4.530408 11.593023 12.143378 13.732493 9.512785 11.082564 10.188163 10.215468 8.093858 11.515076 7.965064 7.029491 6.827492 5.692448 5.574639 12.620297 13.403015 3.389770 3.881521 2.153691 3.409273 1.082667 2.154180 12.008231 10.195037 9.786797 10.871929 9.494820 12.192743 12.138420 10.712737 7.391118 7.039758 4.956287 12.589751 14.178223 4.964708 2.494759 4.301007 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080793 0.0618076 0.0594834 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= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-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= 714 713 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97501723718 -2044.97501724 1 2.038181772019e+03 -1.015368480153e+04 3.397576332480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.50D+02 8.50D+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= 5.81D+01 1.02D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.40D-01 4.41D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.25D-03 2.55D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.29D-06 2.30D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.57D-08 1.05D-05. 59 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.26D-11 2.96D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.75D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.19D-14 Solved reduced A of dimension 849 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 471.348 20.824 339.957 32.243 12.690 296.595 488.804 25.775 399.448 42.914 22.367 347.416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157817.200S Wed Jul 7 00:45:13 2021 -1.41439756e+00 -5.15304863e-01 5.41568026e-01 4.71347554e+02 2.08238395e+01 3.39956870e+02 3.22426269e+01 1.26900535e+01 2.96594699e+02 -7.2014 -5.2186 -2.0268 -0.0022 -0.0018 0.0004 8.5350 19.5740 26.8776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF92 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 2673.0070676497 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513888628 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.623686 0.000000 3.044523 10.984552 0.000000 4.604350 10.235334 2.277202 0.000000 5.022497 5.909626 6.378868 6.361420 0.000000 4.403263 12.615005 2.832382 2.896896 7.847303 0.000000 5.707987 13.089367 3.783866 3.135992 8.714586 1.360495 0.000000 5.834677 14.629860 4.084809 4.583424 9.870774 2.190870 2.258703 0.000000 3.212269 10.306469 1.425368 1.417656 5.724544 2.479186 3.309074 4.347277 0.000000 4.454519 11.368165 1.451417 2.302263 7.347729 3.372008 3.890050 4.148486 2.343534 0.000000 3.455636 11.307238 2.448825 2.383303 6.425198 1.451311 2.462339 3.600779 1.542799 3.406367 0.000000 5.091717 10.410654 2.303497 1.435584 6.920356 3.756368 3.959236 4.939869 2.297717 1.519861 3.527492 0.000000 2.780369 8.993047 2.425598 2.439418 4.191058 3.818592 4.691800 5.785194 1.533936 3.463609 2.528868 3.208315 0.000000 4.906989 11.530070 2.420246 3.660793 7.747076 4.752336 5.332864 5.211215 3.590762 1.511674 4.757258 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4.143474 9.843838 2.095037 1.320989 1.362531 4.269106 4.272613 3.493847 4.647677 5.737431 5.542194 6.579588 6.535925 7.920656 7.884985 8.491337 2.102010 0.000000 6.269900 4.521862 7.253340 6.969556 1.389562 8.803982 9.550609 10.848002 6.570647 8.040127 7.400536 7.418848 5.073654 8.375408 4.765671 4.259455 3.596629 2.886372 2.391976 9.674963 10.716083 0.000000 6.661377 4.024702 7.254608 6.988175 2.420966 9.122176 9.827928 11.069604 6.735072 7.839120 7.797386 7.175225 5.327209 7.979325 5.156119 4.470464 4.143479 3.243692 3.016014 9.948653 10.941577 1.392999 0.000000 7.360205 4.026214 8.419358 7.940745 2.379601 9.707801 10.384669 11.820040 7.601485 9.224563 8.281248 8.512734 6.123304 9.660191 5.860961 5.211691 4.682957 3.828420 3.473732 10.657577 11.605615 1.389723 2.424116 0.000000 8.034266 2.730736 8.431691 7.977419 3.683091 10.288210 10.897143 12.234943 7.892116 8.879440 8.989458 8.087736 6.547910 8.972887 6.500396 5.556767 5.525362 4.364110 4.344659 11.161871 12.027446 2.404874 1.391497 2.797018 0.000000 8.626838 2.731267 9.459391 8.831973 3.658281 10.817954 11.409510 12.925082 8.650493 10.131131 9.419004 9.303162 7.217060 10.503085 7.077609 6.176172 5.944535 4.821393 4.678607 11.804914 12.642267 2.405396 2.798867 1.393820 2.429348 0.000000 8.903147 1.766986 9.446451 8.830678 4.142809 11.064137 11.627893 13.098261 8.760801 9.958453 9.719078 9.094825 7.381570 10.177351 7.331683 6.305444 6.275794 5.023516 5.008563 12.016863 12.819839 2.754883 2.400601 2.399769 1.392512 1.390653 0.000000 5.020384 12.367010 2.075470 2.714454 8.273602 2.976196 3.296926 3.262209 2.856547 1.095724 3.476978 2.154938 4.222615 2.160705 5.057544 5.059989 6.361971 6.368137 6.919238 2.954920 3.404435 9.010399 8.872030 10.153588 9.914895 11.084221 10.958309 0.000000 2.750693 11.481291 2.792493 3.329560 6.214184 2.067860 3.278495 3.950706 2.172781 4.020130 1.087884 4.368291 2.711198 5.192627 2.938207 3.853098 4.158217 4.857711 4.974217 2.706072 4.131987 7.333086 7.843312 8.207296 9.113789 9.434766 9.822506 4.142722 0.000000 4.196858 11.028827 3.367697 2.575699 6.361297 2.074323 2.589911 4.235456 2.158954 4.182870 1.089151 3.943873 2.812625 5.595372 3.668212 3.391439 4.743159 4.529845 5.097409 3.331045 3.821214 7.257451 7.751309 7.991788 8.878267 9.095904 9.479100 4.259922 1.772603 0.000000 6.133797 10.945684 3.249919 2.053113 7.844360 4.162716 4.013372 5.069578 3.204011 2.199530 4.197394 1.089240 4.199734 3.122240 5.432778 4.336684 6.487690 5.593780 6.547659 4.798034 4.580324 8.247992 7.954138 9.284643 8.758291 9.990933 9.734537 2.417339 5.144342 4.488262 0.000000 5.177154 9.498396 2.765448 2.089696 6.339227 4.677957 4.982196 5.970610 2.759956 2.175822 4.197915 1.096570 3.151803 2.699980 4.244993 3.185446 5.106060 4.260320 5.103449 5.327832 5.728260 6.703686 6.311114 7.840476 7.161044 8.547795 8.228023 3.060051 4.928046 4.563624 1.793369 0.000000 4.783816 12.303462 2.693918 4.401232 8.209523 4.888586 5.602668 5.046760 4.063772 2.153534 5.019862 3.501286 4.850355 1.092640 5.159905 5.803050 6.265656 6.817782 7.007703 4.521143 5.636507 8.953227 8.618715 10.259963 9.680860 11.173845 10.895802 2.490701 5.279995 5.977245 4.061853 3.728575 0.000000 5.994859 11.954495 3.369029 4.167350 8.588061 5.393401 5.748611 5.621661 4.403586 2.145372 5.548966 2.866627 5.235324 1.094029 5.901730 5.832701 6.942702 6.889446 7.376620 5.314007 5.844116 9.103964 8.600169 10.376214 9.484141 11.127547 10.706737 2.504126 6.099835 6.314304 3.051418 2.987141 1.770880 0.000000 4.695155 10.626501 2.671855 3.859935 6.998813 5.341219 6.015334 6.094838 3.702952 2.154881 5.056656 2.808962 4.073610 1.093263 4.494359 4.707302 5.382953 5.571387 5.857796 5.403075 6.391816 7.556227 7.068762 8.877041 8.041829 9.676767 9.288494 3.069511 5.415225 5.838986 3.522900 2.510061 1.777429 1.779322 0.000000 4.913023 8.040444 3.807012 2.323433 4.569133 4.729724 5.061673 6.719808 2.685327 4.185759 3.628737 3.109279 2.136058 5.161893 3.365153 1.082002 3.851148 2.136810 3.374210 5.841676 6.251025 4.932705 5.025820 5.774179 5.931895 6.586183 6.637717 4.899896 4.248721 3.369753 3.730764 2.852204 5.978113 5.720940 4.871671 0.000000 2.800566 8.332168 5.041826 5.852282 2.548060 6.580673 7.717735 8.365223 4.751112 6.280087 5.275581 6.382809 3.423717 6.604668 2.157525 3.851345 1.082209 3.393009 2.143947 7.059711 8.651413 3.872828 4.490119 4.895270 5.870455 6.188166 6.579403 7.109245 4.741546 5.569288 7.443612 6.040778 6.759651 7.614619 5.988198 4.933317 0.000000 5.627283 5.804661 5.641515 4.718420 2.716423 6.851121 7.356048 8.932580 4.678242 6.237621 5.531886 5.316598 3.419787 6.891600 3.860494 2.150163 3.401248 1.082227 2.157044 7.902297 8.575517 2.640989 2.920787 3.350356 3.779843 4.128399 4.289971 7.105987 5.789842 5.228434 6.007310 4.728114 7.641817 7.520386 6.282079 2.462588 4.290536 0.000000 3.881224 13.597112 3.004952 4.362928 8.411674 2.131654 3.236645 2.154686 3.492110 3.724913 2.834250 4.782861 4.619074 4.605423 4.808773 5.895579 6.148348 7.044095 7.142006 1.078420 3.160003 9.522379 9.807768 10.553097 11.077146 11.748385 11.968164 3.305387 2.651753 3.795774 5.349339 5.584560 4.253104 5.373581 5.245350 6.144691 6.578303 8.001734 0.000000 7.449000 14.999366 5.311833 4.867905 10.774341 3.136181 2.101538 2.155265 5.200539 5.025291 4.483309 5.277851 6.674697 6.241270 7.592122 7.365487 8.920503 8.726683 9.420522 3.144081 1.079508 11.589348 11.784052 12.448727 12.816367 13.438087 13.592182 4.087933 5.171255 4.679031 5.002733 6.371708 6.372765 6.385674 7.141615 6.966663 9.683429 9.346209 4.173748 0.000000 6.068545 4.884124 6.520669 6.460543 2.663175 8.617018 9.366813 10.460468 6.173462 7.049638 7.356635 6.490686 4.832804 7.057744 4.648533 4.139663 3.775616 3.126570 2.879719 9.351703 10.408499 2.151008 1.083251 3.401901 2.153494 3.882048 3.388244 8.112214 7.414339 7.446387 7.304882 5.585380 7.673360 7.673805 6.104459 4.738191 4.151916 3.072011 9.170023 11.263811 0.000000 7.352463 4.890127 8.642315 8.171474 2.590113 9.674951 10.367121 11.816140 7.743776 9.559568 8.230985 8.895239 6.275812 10.106214 5.937889 5.454360 4.755272 4.126692 3.673482 10.636195 11.603331 2.143337 3.399367 1.083238 3.880118 2.159090 3.389577 10.430284 8.073218 7.874994 9.685261 8.329267 10.656382 10.880062 9.389531 6.054699 4.889321 3.761857 10.524867 12.456657 4.286475 0.000000 8.536526 2.869320 8.689678 8.258275 4.566763 10.709990 11.284788 12.568065 8.267797 8.987474 9.480740 8.186492 7.018533 8.938744 7.043135 6.050148 6.174610 5.000890 5.076036 11.542281 12.365927 3.389805 2.151173 3.879687 1.082693 3.408594 2.155258 10.040804 9.668144 9.431180 8.796649 7.187302 9.674808 9.351231 7.970495 6.340219 6.541042 4.441527 11.465689 13.125055 2.486327 4.962802 0.000000 9.503441 2.872015 10.392025 9.671732 4.530408 11.593023 12.143378 13.732493 9.512785 11.082564 10.188163 10.215468 8.093858 11.515076 7.965064 7.029491 6.827492 5.692448 5.574639 12.620297 13.403015 3.389770 3.881521 2.153691 3.409273 1.082667 2.154180 12.008231 10.195037 9.786797 10.871929 9.494820 12.192743 12.138420 10.712737 7.391118 7.039758 4.956287 12.589751 14.178223 4.964708 2.494759 4.301007 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080793 0.0618076 0.0594834 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= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97501723713 -2044.97501723706 0.000000000063 -2044.97501724 2 2.038181773427e+03 -1.015368480192e+04 3.397576331468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1897.900S Wed Jul 7 00:47:16 2021 GINC-CIBELES2-300 PAULAPLA 07-Jul-2021 0 Wavefunction difenoconazole_RR CONF92 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9750172 RMSD=5.342e-09 Dipole=-1.1669092,-0.89647,-0.6277109 Quadrupole=-17.1303961,5.9737283,11.1566679,-16.9077334,-11.1125482,5.1209544 PG=C01 [X(C19H17Cl2N3O3)] 0 1.686627274 -0.591779829 2.8774939926 0 -7.3631705845 -1.7659466725 -2.5617335003 0 3.1692998639 -0.3705943512 0.2276109469 0 2.3970267801 1.0711273979 -1.3569023135 0 -3.1028920398 -0.6041487873 1.3655974192 0 4.1665682288 2.2528552432 0.6088674409 0 4.5993274629 3.0792969011 -0.3814150247 0 6.3532042521 2.1457398563 0.6928888478 0 2.2965878005 0.736520853 0.0170327937 0 3.8474449012 -0.6841481053 -1.0167425913 0 2.759004753 1.9696390272 0.8206606638 0 2.8979979676 -0.086609209 -2.0421573514 0 0.8605460246 0.3536815234 0.3967393498 0 4.0677060669 -2.1768050869 -1.1095730293 0 0.4970729587 -0.2282874853 1.6193967199 0 -0.1732539446 0.6130382912 -0.5082832438 0 -0.8195621345 -0.5583166657 1.9162794729 0 -1.500599329 0.3002822537 -0.2377861991 0 -1.8159778565 -0.2949477786 0.9805407733 0 5.2260384074 1.7031738593 1.2311846787 0 5.913496216 2.9838869518 -0.287242764 0 -4.0654225347 -0.8615528458 0.3970108439 0 -3.8855549788 -1.8775314509 -0.5388738462 0 -5.2437481932 -0.1261994293 0.4432080378 0 -4.8986260452 -2.1543441906 -1.4517399617 0 -6.2647341219 -0.4052854282 -0.4636730882 0 -6.0767518322 -1.4135950072 -1.4027628635 0 4.8017559156 -0.1460069416 -1.0342216091 0 2.6019475602 1.8045263625 1.8844094234 0 2.178531848 2.8359691351 0.5063798699 0 3.3884222465 0.2480853746 -2.9553426454 0 2.0793159166 -0.7757811902 -2.2814650904 0 4.7055159042 -2.5216534015 -0.2921744328 0 4.5626103127 -2.4203754731 -2.0543712429 0 3.1145010207 -2.7100479425 -1.0618708282 0 0.0756046671 1.0774370832 -1.4533391445 0 -1.0813923126 -1.0171703659 2.8607765384 0 -2.27258552 0.5201490481 -0.9636722211 0 5.1251726287 1.0053881411 2.047218226 0 6.5733419308 3.5368609669 -0.9385182953 0 -2.9630012702 -2.4450742579 -0.5537583652 0 -5.3583885416 0.6561315089 1.1836277663 0 -4.7731743861 -2.9417065948 -2.1842338188 0 -7.1877807307 0.1599698741 -0.4383983055 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF92 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 2673.0070676497 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513888628 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.623686 0.000000 3.044523 10.984552 0.000000 4.604350 10.235334 2.277202 0.000000 5.022497 5.909626 6.378868 6.361420 0.000000 4.403263 12.615005 2.832382 2.896896 7.847303 0.000000 5.707987 13.089367 3.783866 3.135992 8.714586 1.360495 0.000000 5.834677 14.629860 4.084809 4.583424 9.870774 2.190870 2.258703 0.000000 3.212269 10.306469 1.425368 1.417656 5.724544 2.479186 3.309074 4.347277 0.000000 4.454519 11.368165 1.451417 2.302263 7.347729 3.372008 3.890050 4.148486 2.343534 0.000000 3.455636 11.307238 2.448825 2.383303 6.425198 1.451311 2.462339 3.600779 1.542799 3.406367 0.000000 5.091717 10.410654 2.303497 1.435584 6.920356 3.756368 3.959236 4.939869 2.297717 1.519861 3.527492 0.000000 2.780369 8.993047 2.425598 2.439418 4.191058 3.818592 4.691800 5.785194 1.533936 3.463609 2.528868 3.208315 0.000000 4.906989 11.530070 2.420246 3.660793 7.747076 4.752336 5.332864 5.211215 3.590762 1.511674 4.757258 2.570379 4.354103 0.000000 1.769174 9.034914 3.016308 3.762534 3.628420 4.543395 5.636653 6.386603 2.595511 4.287427 3.253490 4.380809 1.402031 4.898308 0.000000 4.046509 7.846727 3.561143 2.745240 3.684529 4.771905 5.373645 6.810774 2.528107 4.255261 3.493508 3.503550 1.398240 5.111802 2.384154 0.000000 2.684407 8.020585 4.335650 4.869831 2.349244 5.871415 6.919248 7.762550 3.872226 5.513566 4.516313 5.450870 2.442029 5.971656 1.389456 2.769168 0.000000 4.545235 6.636247 4.740741 4.127725 2.440528 6.053607 6.704674 8.121213 3.830648 5.493401 4.695880 4.770021 2.445502 6.156460 2.778346 1.390263 2.416817 0.000000 3.994344 6.744101 5.042382 5.007915 1.378413 6.513087 7.375405 8.530840 4.348042 6.017888 5.107287 5.603720 2.815195 6.521326 2.400580 2.395742 1.392054 1.392151 0.000000 4.528198 13.598133 3.088341 3.885998 8.643662 1.346070 2.210647 1.325191 3.315157 3.557106 2.515112 4.397484 4.644885 4.677084 5.122926 5.776374 6.490992 7.026638 7.324296 0.000000 6.377098 14.283001 4.364428 4.143474 9.843838 2.095037 1.320989 1.362531 4.269106 4.272613 3.493847 4.647677 5.737431 5.542194 6.579588 6.535925 7.920656 7.884985 8.491337 2.102010 0.000000 6.269900 4.521862 7.253340 6.969556 1.389562 8.803982 9.550609 10.848002 6.570647 8.040127 7.400536 7.418848 5.073654 8.375408 4.765671 4.259455 3.596629 2.886372 2.391976 9.674963 10.716083 0.000000 6.661377 4.024702 7.254608 6.988175 2.420966 9.122176 9.827928 11.069604 6.735072 7.839120 7.797386 7.175225 5.327209 7.979325 5.156119 4.470464 4.143479 3.243692 3.016014 9.948653 10.941577 1.392999 0.000000 7.360205 4.026214 8.419358 7.940745 2.379601 9.707801 10.384669 11.820040 7.601485 9.224563 8.281248 8.512734 6.123304 9.660191 5.860961 5.211691 4.682957 3.828420 3.473732 10.657577 11.605615 1.389723 2.424116 0.000000 8.034266 2.730736 8.431691 7.977419 3.683091 10.288210 10.897143 12.234943 7.892116 8.879440 8.989458 8.087736 6.547910 8.972887 6.500396 5.556767 5.525362 4.364110 4.344659 11.161871 12.027446 2.404874 1.391497 2.797018 0.000000 8.626838 2.731267 9.459391 8.831973 3.658281 10.817954 11.409510 12.925082 8.650493 10.131131 9.419004 9.303162 7.217060 10.503085 7.077609 6.176172 5.944535 4.821393 4.678607 11.804914 12.642267 2.405396 2.798867 1.393820 2.429348 0.000000 8.903147 1.766986 9.446451 8.830678 4.142809 11.064137 11.627893 13.098261 8.760801 9.958453 9.719078 9.094825 7.381570 10.177351 7.331683 6.305444 6.275794 5.023516 5.008563 12.016863 12.819839 2.754883 2.400601 2.399769 1.392512 1.390653 0.000000 5.020384 12.367010 2.075470 2.714454 8.273602 2.976196 3.296926 3.262209 2.856547 1.095724 3.476978 2.154938 4.222615 2.160705 5.057544 5.059989 6.361971 6.368137 6.919238 2.954920 3.404435 9.010399 8.872030 10.153588 9.914895 11.084221 10.958309 0.000000 2.750693 11.481291 2.792493 3.329560 6.214184 2.067860 3.278495 3.950706 2.172781 4.020130 1.087884 4.368291 2.711198 5.192627 2.938207 3.853098 4.158217 4.857711 4.974217 2.706072 4.131987 7.333086 7.843312 8.207296 9.113789 9.434766 9.822506 4.142722 0.000000 4.196858 11.028827 3.367697 2.575699 6.361297 2.074323 2.589911 4.235456 2.158954 4.182870 1.089151 3.943873 2.812625 5.595372 3.668212 3.391439 4.743159 4.529845 5.097409 3.331045 3.821214 7.257451 7.751309 7.991788 8.878267 9.095904 9.479100 4.259922 1.772603 0.000000 6.133797 10.945684 3.249919 2.053113 7.844360 4.162716 4.013372 5.069578 3.204011 2.199530 4.197394 1.089240 4.199734 3.122240 5.432778 4.336684 6.487690 5.593780 6.547659 4.798034 4.580324 8.247992 7.954138 9.284643 8.758291 9.990933 9.734537 2.417339 5.144342 4.488262 0.000000 5.177154 9.498396 2.765448 2.089696 6.339227 4.677957 4.982196 5.970610 2.759956 2.175822 4.197915 1.096570 3.151803 2.699980 4.244993 3.185446 5.106060 4.260320 5.103449 5.327832 5.728260 6.703686 6.311114 7.840476 7.161044 8.547795 8.228023 3.060051 4.928046 4.563624 1.793369 0.000000 4.783816 12.303462 2.693918 4.401232 8.209523 4.888586 5.602668 5.046760 4.063772 2.153534 5.019862 3.501286 4.850355 1.092640 5.159905 5.803050 6.265656 6.817782 7.007703 4.521143 5.636507 8.953227 8.618715 10.259963 9.680860 11.173845 10.895802 2.490701 5.279995 5.977245 4.061853 3.728575 0.000000 5.994859 11.954495 3.369029 4.167350 8.588061 5.393401 5.748611 5.621661 4.403586 2.145372 5.548966 2.866627 5.235324 1.094029 5.901730 5.832701 6.942702 6.889446 7.376620 5.314007 5.844116 9.103964 8.600169 10.376214 9.484141 11.127547 10.706737 2.504126 6.099835 6.314304 3.051418 2.987141 1.770880 0.000000 4.695155 10.626501 2.671855 3.859935 6.998813 5.341219 6.015334 6.094838 3.702952 2.154881 5.056656 2.808962 4.073610 1.093263 4.494359 4.707302 5.382953 5.571387 5.857796 5.403075 6.391816 7.556227 7.068762 8.877041 8.041829 9.676767 9.288494 3.069511 5.415225 5.838986 3.522900 2.510061 1.777429 1.779322 0.000000 4.913023 8.040444 3.807012 2.323433 4.569133 4.729724 5.061673 6.719808 2.685327 4.185759 3.628737 3.109279 2.136058 5.161893 3.365153 1.082002 3.851148 2.136810 3.374210 5.841676 6.251025 4.932705 5.025820 5.774179 5.931895 6.586183 6.637717 4.899896 4.248721 3.369753 3.730764 2.852204 5.978113 5.720940 4.871671 0.000000 2.800566 8.332168 5.041826 5.852282 2.548060 6.580673 7.717735 8.365223 4.751112 6.280087 5.275581 6.382809 3.423717 6.604668 2.157525 3.851345 1.082209 3.393009 2.143947 7.059711 8.651413 3.872828 4.490119 4.895270 5.870455 6.188166 6.579403 7.109245 4.741546 5.569288 7.443612 6.040778 6.759651 7.614619 5.988198 4.933317 0.000000 5.627283 5.804661 5.641515 4.718420 2.716423 6.851121 7.356048 8.932580 4.678242 6.237621 5.531886 5.316598 3.419787 6.891600 3.860494 2.150163 3.401248 1.082227 2.157044 7.902297 8.575517 2.640989 2.920787 3.350356 3.779843 4.128399 4.289971 7.105987 5.789842 5.228434 6.007310 4.728114 7.641817 7.520386 6.282079 2.462588 4.290536 0.000000 3.881224 13.597112 3.004952 4.362928 8.411674 2.131654 3.236645 2.154686 3.492110 3.724913 2.834250 4.782861 4.619074 4.605423 4.808773 5.895579 6.148348 7.044095 7.142006 1.078420 3.160003 9.522379 9.807768 10.553097 11.077146 11.748385 11.968164 3.305387 2.651753 3.795774 5.349339 5.584560 4.253104 5.373581 5.245350 6.144691 6.578303 8.001734 0.000000 7.449000 14.999366 5.311833 4.867905 10.774341 3.136181 2.101538 2.155265 5.200539 5.025291 4.483309 5.277851 6.674697 6.241270 7.592122 7.365487 8.920503 8.726683 9.420522 3.144081 1.079508 11.589348 11.784052 12.448727 12.816367 13.438087 13.592182 4.087933 5.171255 4.679031 5.002733 6.371708 6.372765 6.385674 7.141615 6.966663 9.683429 9.346209 4.173748 0.000000 6.068545 4.884124 6.520669 6.460543 2.663175 8.617018 9.366813 10.460468 6.173462 7.049638 7.356635 6.490686 4.832804 7.057744 4.648533 4.139663 3.775616 3.126570 2.879719 9.351703 10.408499 2.151008 1.083251 3.401901 2.153494 3.882048 3.388244 8.112214 7.414339 7.446387 7.304882 5.585380 7.673360 7.673805 6.104459 4.738191 4.151916 3.072011 9.170023 11.263811 0.000000 7.352463 4.890127 8.642315 8.171474 2.590113 9.674951 10.367121 11.816140 7.743776 9.559568 8.230985 8.895239 6.275812 10.106214 5.937889 5.454360 4.755272 4.126692 3.673482 10.636195 11.603331 2.143337 3.399367 1.083238 3.880118 2.159090 3.389577 10.430284 8.073218 7.874994 9.685261 8.329267 10.656382 10.880062 9.389531 6.054699 4.889321 3.761857 10.524867 12.456657 4.286475 0.000000 8.536526 2.869320 8.689678 8.258275 4.566763 10.709990 11.284788 12.568065 8.267797 8.987474 9.480740 8.186492 7.018533 8.938744 7.043135 6.050148 6.174610 5.000890 5.076036 11.542281 12.365927 3.389805 2.151173 3.879687 1.082693 3.408594 2.155258 10.040804 9.668144 9.431180 8.796649 7.187302 9.674808 9.351231 7.970495 6.340219 6.541042 4.441527 11.465689 13.125055 2.486327 4.962802 0.000000 9.503441 2.872015 10.392025 9.671732 4.530408 11.593023 12.143378 13.732493 9.512785 11.082564 10.188163 10.215468 8.093858 11.515076 7.965064 7.029491 6.827492 5.692448 5.574639 12.620297 13.403015 3.389770 3.881521 2.153691 3.409273 1.082667 2.154180 12.008231 10.195037 9.786797 10.871929 9.494820 12.192743 12.138420 10.712737 7.391118 7.039758 4.956287 12.589751 14.178223 4.964708 2.494759 4.301007 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080793 0.0618076 0.0594834 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= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97501723712 -2044.97501723715 -0.000000000030 -2044.97501724 2 2.038181773427e+03 -1.015368480192e+04 3.397576331468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6534 266.44 0.0386 0.000 103 107 -0.14107 105 106 0.66723 -2044.80400694 2 Singlet-A 4.9303 251.47 0.3873 0.000 105 107 0.67964 3 Singlet-A 4.9939 248.27 0.0321 0.000 101 107 0.17642 103 107 0.17123 103 109 0.12676 104 106 0.21532 105 108 0.55223 105 109 -0.13606 4 Singlet-A 5.2847 234.61 0.0334 0.000 103 106 -0.18249 104 106 0.48520 105 108 -0.35996 105 109 -0.24525 5 Singlet-A 5.3656 231.07 0.0085 0.000 104 106 0.31605 104 107 0.25456 105 109 0.55169 6 Singlet-A 5.5249 224.41 0.1550 0.000 101 107 0.16249 101 109 -0.10990 103 107 -0.34156 103 108 -0.13710 104 107 -0.16206 104 108 0.46472 104 109 -0.11247 105 106 -0.17547 7 Singlet-A 5.5819 222.12 0.1049 0.000 103 106 0.50764 103 107 0.12639 104 106 0.19147 104 107 -0.36277 104 108 -0.13059 8 Singlet-A 5.6648 218.87 0.0478 0.000 103 106 -0.20447 104 107 -0.18735 104 110 -0.11627 104 112 0.10720 105 109 0.13569 105 110 0.50963 105 112 -0.28221 9 Singlet-A 5.6971 217.63 0.0041 0.000 100 106 -0.18798 102 106 0.59439 102 108 -0.25403 10 Singlet-A 5.7193 216.78 0.0222 0.000 101 106 -0.13284 103 106 0.14785 104 107 0.25146 104 111 0.10533 104 113 0.10042 105 111 0.52780 105 112 -0.14037 105 113 0.12221 PT67129.100S Wed Jul 7 02:00:24 2021 GINC-CIBELES2-300 PAULAPLA 07-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF92 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9750172 RMSD=5.320e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.686627274 -0.591779829 2.8774939926 0 -7.3631705845 -1.7659466725 -2.5617335003 0 3.1692998639 -0.3705943512 0.2276109469 0 2.3970267801 1.0711273979 -1.3569023135 0 -3.1028920398 -0.6041487873 1.3655974192 0 4.1665682288 2.2528552432 0.6088674409 0 4.5993274629 3.0792969011 -0.3814150247 0 6.3532042521 2.1457398563 0.6928888478 0 2.2965878005 0.736520853 0.0170327937 0 3.8474449012 -0.6841481053 -1.0167425913 0 2.759004753 1.9696390272 0.8206606638 0 2.8979979676 -0.086609209 -2.0421573514 0 0.8605460246 0.3536815234 0.3967393498 0 4.0677060669 -2.1768050869 -1.1095730293 0 0.4970729587 -0.2282874853 1.6193967199 0 -0.1732539446 0.6130382912 -0.5082832438 0 -0.8195621345 -0.5583166657 1.9162794729 0 -1.500599329 0.3002822537 -0.2377861991 0 -1.8159778565 -0.2949477786 0.9805407733 0 5.2260384074 1.7031738593 1.2311846787 0 5.913496216 2.9838869518 -0.287242764 0 -4.0654225347 -0.8615528458 0.3970108439 0 -3.8855549788 -1.8775314509 -0.5388738462 0 -5.2437481932 -0.1261994293 0.4432080378 0 -4.8986260452 -2.1543441906 -1.4517399617 0 -6.2647341219 -0.4052854282 -0.4636730882 0 -6.0767518322 -1.4135950072 -1.4027628635 0 4.8017559156 -0.1460069416 -1.0342216091 0 2.6019475602 1.8045263625 1.8844094234 0 2.178531848 2.8359691351 0.5063798699 0 3.3884222465 0.2480853746 -2.9553426454 0 2.0793159166 -0.7757811902 -2.2814650904 0 4.7055159042 -2.5216534015 -0.2921744328 0 4.5626103127 -2.4203754731 -2.0543712429 0 3.1145010207 -2.7100479425 -1.0618708282 0 0.0756046671 1.0774370832 -1.4533391445 0 -1.0813923126 -1.0171703659 2.8607765384 0 -2.27258552 0.5201490481 -0.9636722211 0 5.1251726287 1.0053881411 2.047218226 0 6.5733419308 3.5368609669 -0.9385182953 0 -2.9630012702 -2.4450742579 -0.5537583652 0 -5.3583885416 0.6561315089 1.1836277663 0 -4.7731743861 -2.9417065948 -2.1842338188 0 -7.1877807307 0.1599698741 -0.4383983055 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF92 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 2673.0070676497 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513888628 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.623686 0.000000 3.044523 10.984552 0.000000 4.604350 10.235334 2.277202 0.000000 5.022497 5.909626 6.378868 6.361420 0.000000 4.403263 12.615005 2.832382 2.896896 7.847303 0.000000 5.707987 13.089367 3.783866 3.135992 8.714586 1.360495 0.000000 5.834677 14.629860 4.084809 4.583424 9.870774 2.190870 2.258703 0.000000 3.212269 10.306469 1.425368 1.417656 5.724544 2.479186 3.309074 4.347277 0.000000 4.454519 11.368165 1.451417 2.302263 7.347729 3.372008 3.890050 4.148486 2.343534 0.000000 3.455636 11.307238 2.448825 2.383303 6.425198 1.451311 2.462339 3.600779 1.542799 3.406367 0.000000 5.091717 10.410654 2.303497 1.435584 6.920356 3.756368 3.959236 4.939869 2.297717 1.519861 3.527492 0.000000 2.780369 8.993047 2.425598 2.439418 4.191058 3.818592 4.691800 5.785194 1.533936 3.463609 2.528868 3.208315 0.000000 4.906989 11.530070 2.420246 3.660793 7.747076 4.752336 5.332864 5.211215 3.590762 1.511674 4.757258 2.570379 4.354103 0.000000 1.769174 9.034914 3.016308 3.762534 3.628420 4.543395 5.636653 6.386603 2.595511 4.287427 3.253490 4.380809 1.402031 4.898308 0.000000 4.046509 7.846727 3.561143 2.745240 3.684529 4.771905 5.373645 6.810774 2.528107 4.255261 3.493508 3.503550 1.398240 5.111802 2.384154 0.000000 2.684407 8.020585 4.335650 4.869831 2.349244 5.871415 6.919248 7.762550 3.872226 5.513566 4.516313 5.450870 2.442029 5.971656 1.389456 2.769168 0.000000 4.545235 6.636247 4.740741 4.127725 2.440528 6.053607 6.704674 8.121213 3.830648 5.493401 4.695880 4.770021 2.445502 6.156460 2.778346 1.390263 2.416817 0.000000 3.994344 6.744101 5.042382 5.007915 1.378413 6.513087 7.375405 8.530840 4.348042 6.017888 5.107287 5.603720 2.815195 6.521326 2.400580 2.395742 1.392054 1.392151 0.000000 4.528198 13.598133 3.088341 3.885998 8.643662 1.346070 2.210647 1.325191 3.315157 3.557106 2.515112 4.397484 4.644885 4.677084 5.122926 5.776374 6.490992 7.026638 7.324296 0.000000 6.377098 14.283001 4.364428 4.143474 9.843838 2.095037 1.320989 1.362531 4.269106 4.272613 3.493847 4.647677 5.737431 5.542194 6.579588 6.535925 7.920656 7.884985 8.491337 2.102010 0.000000 6.269900 4.521862 7.253340 6.969556 1.389562 8.803982 9.550609 10.848002 6.570647 8.040127 7.400536 7.418848 5.073654 8.375408 4.765671 4.259455 3.596629 2.886372 2.391976 9.674963 10.716083 0.000000 6.661377 4.024702 7.254608 6.988175 2.420966 9.122176 9.827928 11.069604 6.735072 7.839120 7.797386 7.175225 5.327209 7.979325 5.156119 4.470464 4.143479 3.243692 3.016014 9.948653 10.941577 1.392999 0.000000 7.360205 4.026214 8.419358 7.940745 2.379601 9.707801 10.384669 11.820040 7.601485 9.224563 8.281248 8.512734 6.123304 9.660191 5.860961 5.211691 4.682957 3.828420 3.473732 10.657577 11.605615 1.389723 2.424116 0.000000 8.034266 2.730736 8.431691 7.977419 3.683091 10.288210 10.897143 12.234943 7.892116 8.879440 8.989458 8.087736 6.547910 8.972887 6.500396 5.556767 5.525362 4.364110 4.344659 11.161871 12.027446 2.404874 1.391497 2.797018 0.000000 8.626838 2.731267 9.459391 8.831973 3.658281 10.817954 11.409510 12.925082 8.650493 10.131131 9.419004 9.303162 7.217060 10.503085 7.077609 6.176172 5.944535 4.821393 4.678607 11.804914 12.642267 2.405396 2.798867 1.393820 2.429348 0.000000 8.903147 1.766986 9.446451 8.830678 4.142809 11.064137 11.627893 13.098261 8.760801 9.958453 9.719078 9.094825 7.381570 10.177351 7.331683 6.305444 6.275794 5.023516 5.008563 12.016863 12.819839 2.754883 2.400601 2.399769 1.392512 1.390653 0.000000 5.020384 12.367010 2.075470 2.714454 8.273602 2.976196 3.296926 3.262209 2.856547 1.095724 3.476978 2.154938 4.222615 2.160705 5.057544 5.059989 6.361971 6.368137 6.919238 2.954920 3.404435 9.010399 8.872030 10.153588 9.914895 11.084221 10.958309 0.000000 2.750693 11.481291 2.792493 3.329560 6.214184 2.067860 3.278495 3.950706 2.172781 4.020130 1.087884 4.368291 2.711198 5.192627 2.938207 3.853098 4.158217 4.857711 4.974217 2.706072 4.131987 7.333086 7.843312 8.207296 9.113789 9.434766 9.822506 4.142722 0.000000 4.196858 11.028827 3.367697 2.575699 6.361297 2.074323 2.589911 4.235456 2.158954 4.182870 1.089151 3.943873 2.812625 5.595372 3.668212 3.391439 4.743159 4.529845 5.097409 3.331045 3.821214 7.257451 7.751309 7.991788 8.878267 9.095904 9.479100 4.259922 1.772603 0.000000 6.133797 10.945684 3.249919 2.053113 7.844360 4.162716 4.013372 5.069578 3.204011 2.199530 4.197394 1.089240 4.199734 3.122240 5.432778 4.336684 6.487690 5.593780 6.547659 4.798034 4.580324 8.247992 7.954138 9.284643 8.758291 9.990933 9.734537 2.417339 5.144342 4.488262 0.000000 5.177154 9.498396 2.765448 2.089696 6.339227 4.677957 4.982196 5.970610 2.759956 2.175822 4.197915 1.096570 3.151803 2.699980 4.244993 3.185446 5.106060 4.260320 5.103449 5.327832 5.728260 6.703686 6.311114 7.840476 7.161044 8.547795 8.228023 3.060051 4.928046 4.563624 1.793369 0.000000 4.783816 12.303462 2.693918 4.401232 8.209523 4.888586 5.602668 5.046760 4.063772 2.153534 5.019862 3.501286 4.850355 1.092640 5.159905 5.803050 6.265656 6.817782 7.007703 4.521143 5.636507 8.953227 8.618715 10.259963 9.680860 11.173845 10.895802 2.490701 5.279995 5.977245 4.061853 3.728575 0.000000 5.994859 11.954495 3.369029 4.167350 8.588061 5.393401 5.748611 5.621661 4.403586 2.145372 5.548966 2.866627 5.235324 1.094029 5.901730 5.832701 6.942702 6.889446 7.376620 5.314007 5.844116 9.103964 8.600169 10.376214 9.484141 11.127547 10.706737 2.504126 6.099835 6.314304 3.051418 2.987141 1.770880 0.000000 4.695155 10.626501 2.671855 3.859935 6.998813 5.341219 6.015334 6.094838 3.702952 2.154881 5.056656 2.808962 4.073610 1.093263 4.494359 4.707302 5.382953 5.571387 5.857796 5.403075 6.391816 7.556227 7.068762 8.877041 8.041829 9.676767 9.288494 3.069511 5.415225 5.838986 3.522900 2.510061 1.777429 1.779322 0.000000 4.913023 8.040444 3.807012 2.323433 4.569133 4.729724 5.061673 6.719808 2.685327 4.185759 3.628737 3.109279 2.136058 5.161893 3.365153 1.082002 3.851148 2.136810 3.374210 5.841676 6.251025 4.932705 5.025820 5.774179 5.931895 6.586183 6.637717 4.899896 4.248721 3.369753 3.730764 2.852204 5.978113 5.720940 4.871671 0.000000 2.800566 8.332168 5.041826 5.852282 2.548060 6.580673 7.717735 8.365223 4.751112 6.280087 5.275581 6.382809 3.423717 6.604668 2.157525 3.851345 1.082209 3.393009 2.143947 7.059711 8.651413 3.872828 4.490119 4.895270 5.870455 6.188166 6.579403 7.109245 4.741546 5.569288 7.443612 6.040778 6.759651 7.614619 5.988198 4.933317 0.000000 5.627283 5.804661 5.641515 4.718420 2.716423 6.851121 7.356048 8.932580 4.678242 6.237621 5.531886 5.316598 3.419787 6.891600 3.860494 2.150163 3.401248 1.082227 2.157044 7.902297 8.575517 2.640989 2.920787 3.350356 3.779843 4.128399 4.289971 7.105987 5.789842 5.228434 6.007310 4.728114 7.641817 7.520386 6.282079 2.462588 4.290536 0.000000 3.881224 13.597112 3.004952 4.362928 8.411674 2.131654 3.236645 2.154686 3.492110 3.724913 2.834250 4.782861 4.619074 4.605423 4.808773 5.895579 6.148348 7.044095 7.142006 1.078420 3.160003 9.522379 9.807768 10.553097 11.077146 11.748385 11.968164 3.305387 2.651753 3.795774 5.349339 5.584560 4.253104 5.373581 5.245350 6.144691 6.578303 8.001734 0.000000 7.449000 14.999366 5.311833 4.867905 10.774341 3.136181 2.101538 2.155265 5.200539 5.025291 4.483309 5.277851 6.674697 6.241270 7.592122 7.365487 8.920503 8.726683 9.420522 3.144081 1.079508 11.589348 11.784052 12.448727 12.816367 13.438087 13.592182 4.087933 5.171255 4.679031 5.002733 6.371708 6.372765 6.385674 7.141615 6.966663 9.683429 9.346209 4.173748 0.000000 6.068545 4.884124 6.520669 6.460543 2.663175 8.617018 9.366813 10.460468 6.173462 7.049638 7.356635 6.490686 4.832804 7.057744 4.648533 4.139663 3.775616 3.126570 2.879719 9.351703 10.408499 2.151008 1.083251 3.401901 2.153494 3.882048 3.388244 8.112214 7.414339 7.446387 7.304882 5.585380 7.673360 7.673805 6.104459 4.738191 4.151916 3.072011 9.170023 11.263811 0.000000 7.352463 4.890127 8.642315 8.171474 2.590113 9.674951 10.367121 11.816140 7.743776 9.559568 8.230985 8.895239 6.275812 10.106214 5.937889 5.454360 4.755272 4.126692 3.673482 10.636195 11.603331 2.143337 3.399367 1.083238 3.880118 2.159090 3.389577 10.430284 8.073218 7.874994 9.685261 8.329267 10.656382 10.880062 9.389531 6.054699 4.889321 3.761857 10.524867 12.456657 4.286475 0.000000 8.536526 2.869320 8.689678 8.258275 4.566763 10.709990 11.284788 12.568065 8.267797 8.987474 9.480740 8.186492 7.018533 8.938744 7.043135 6.050148 6.174610 5.000890 5.076036 11.542281 12.365927 3.389805 2.151173 3.879687 1.082693 3.408594 2.155258 10.040804 9.668144 9.431180 8.796649 7.187302 9.674808 9.351231 7.970495 6.340219 6.541042 4.441527 11.465689 13.125055 2.486327 4.962802 0.000000 9.503441 2.872015 10.392025 9.671732 4.530408 11.593023 12.143378 13.732493 9.512785 11.082564 10.188163 10.215468 8.093858 11.515076 7.965064 7.029491 6.827492 5.692448 5.574639 12.620297 13.403015 3.389770 3.881521 2.153691 3.409273 1.082667 2.154180 12.008231 10.195037 9.786797 10.871929 9.494820 12.192743 12.138420 10.712737 7.391118 7.039758 4.956287 12.589751 14.178223 4.964708 2.494759 4.301007 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080793 0.0618076 0.0594834 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= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.64D-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 1332 1332 1332 1332 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97989826399 -2045.06309160142 -0.083193337428 -2045.06301055019 0.000081051232 -2045.06363274231 -0.000622192129 -2045.06368351057 -0.000050768254 -2045.06369058379 -0.000007073224 -2045.06369123643 -0.000000652642 -2045.06369127155 -0.000000035116 -2045.06369127811 -0.000000006561 -2045.06369127814 -0.000000000025 -2045.06369127849 -0.000000000353 -2045.06369127835 0.000000000140 -2045.06369128 12 2.037763849686e+03 -1.015382130085e+04 3.398042080095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT56453.400S Wed Jul 7 02:59:18 2021 GINC-CIBELES2-300 PAULAPLA 07-Jul-2021 0 Single Point difenoconazole_RR CONF92 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0636913 RMSD=4.192e-09 Dipole=-1.159069,-0.8744439,-0.5581825 Quadrupole=-17.1768741,6.1125583,11.0643158,-16.7018918,-11.1825168,4.8519637 PG=C01 [X(C19H17Cl2N3O3)] 0 1.686627274 -0.591779829 2.8774939926 0 -7.3631705845 -1.7659466725 -2.5617335003 0 3.1692998639 -0.3705943512 0.2276109469 0 2.3970267801 1.0711273979 -1.3569023135 0 -3.1028920398 -0.6041487873 1.3655974192 0 4.1665682288 2.2528552432 0.6088674409 0 4.5993274629 3.0792969011 -0.3814150247 0 6.3532042521 2.1457398563 0.6928888478 0 2.2965878005 0.736520853 0.0170327937 0 3.8474449012 -0.6841481053 -1.0167425913 0 2.759004753 1.9696390272 0.8206606638 0 2.8979979676 -0.086609209 -2.0421573514 0 0.8605460246 0.3536815234 0.3967393498 0 4.0677060669 -2.1768050869 -1.1095730293 0 0.4970729587 -0.2282874853 1.6193967199 0 -0.1732539446 0.6130382912 -0.5082832438 0 -0.8195621345 -0.5583166657 1.9162794729 0 -1.500599329 0.3002822537 -0.2377861991 0 -1.8159778565 -0.2949477786 0.9805407733 0 5.2260384074 1.7031738593 1.2311846787 0 5.913496216 2.9838869518 -0.287242764 0 -4.0654225347 -0.8615528458 0.3970108439 0 -3.8855549788 -1.8775314509 -0.5388738462 0 -5.2437481932 -0.1261994293 0.4432080378 0 -4.8986260452 -2.1543441906 -1.4517399617 0 -6.2647341219 -0.4052854282 -0.4636730882 0 -6.0767518322 -1.4135950072 -1.4027628635 0 4.8017559156 -0.1460069416 -1.0342216091 0 2.6019475602 1.8045263625 1.8844094234 0 2.178531848 2.8359691351 0.5063798699 0 3.3884222465 0.2480853746 -2.9553426454 0 2.0793159166 -0.7757811902 -2.2814650904 0 4.7055159042 -2.5216534015 -0.2921744328 0 4.5626103127 -2.4203754731 -2.0543712429 0 3.1145010207 -2.7100479425 -1.0618708282 0 0.0756046671 1.0774370832 -1.4533391445 0 -1.0813923126 -1.0171703659 2.8607765384 0 -2.27258552 0.5201490481 -0.9636722211 0 5.1251726287 1.0053881411 2.047218226 0 6.5733419308 3.5368609669 -0.9385182953 0 -2.9630012702 -2.4450742579 -0.5537583652 0 -5.3583885416 0.6561315089 1.1836277663 0 -4.7731743861 -2.9417065948 -2.1842338188 0 -7.1877807307 0.1599698741 -0.4383983055