Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF11 octanol EM64L-G16RevC.01 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523583/Gau-86208.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523583/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF11/opt- #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 hexaconazole CONF11 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 35 35 16 14 14 14 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 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 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 2 2 2 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 (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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7396 1.7279 1.4096 0.97 1.3365 1.4458 1.3326 1.3104 1.313 1.3442 1.5404 1.5456 1.5299 1.5237 1.0902 1.0949 1.0863 1.0913 1.5239 1.0944 1.0938 1.3976 1.3954 1.5207 1.0945 1.0944 1.3877 1.3841 1.0787 1.092 1.0912 1.0919 1.3818 1.081 1.3817 1.0811 1.0788 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.9447 121.2406 109.5673 129.1758 102.9462 102.7814 108.8713 108.5719 106.383 112.2768 112.3558 108.154 113.9404 111.0906 107.5691 109.7129 108.5218 105.6137 112.1728 106.5985 108.9449 112.1932 109.1456 107.63 112.0773 110.2348 109.6938 108.9738 109.3441 106.3474 125.0657 119.06 115.8715 112.7588 109.4318 109.4249 109.5157 109.4008 106.0895 122.9167 114.6081 122.4745 122.9443 119.3208 117.7342 111.3262 111.4713 111.4969 107.4295 107.461 107.4349 119.2634 120.0621 120.6742 119.0301 119.9106 121.0593 110.1698 123.0239 126.8052 119.376 120.2089 120.4151 114.5334 121.9005 123.5658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -70.9411 51.5706 167.7624 -178.7803 -0.1169 56.5689 179.7379 -64.384 -121.8065 1.3626 117.2406 0.3605 -179.991 178.8863 -1.4651 -0.1631 -179.9705 -0.4261 179.9419 0.3717 -179.8245 -67.0909 168.3824 53.2505 172.6599 48.1332 -66.9988 50.4824 -74.0443 170.8237 -68.932 171.1067 51.9051 51.4906 -68.4706 172.3277 176.0243 56.0631 -63.1386 177.6838 -1.6765 58.6425 -120.7178 -65.844 114.7957 172.6282 -65.8077 50.9713 -62.1103 59.4537 176.2327 52.823 174.387 -68.834 -178.5244 59.3248 -56.5256 59.1906 -62.9602 -178.8105 -56.6673 -178.8181 65.3316 0.4534 -179.2302 179.832 0.1484 179.0685 -0.607 -0.3496 179.975 60.5568 -179.5034 -59.4405 -177.3396 -57.3998 62.6631 -61.4556 58.4842 178.5471 -179.5542 0.2391 0.1536 179.9469 0.2425 -179.6311 179.9228 0.0492 179.6598 -0.2722 -0.1323 179.9358 -179.8497 0.0817 0.0224 179.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1844.7706547463 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 558 RedAO= T EigKep= 1.38D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.72D-07 NBFU= 555 Berny optimization. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00329 0.00385 0.00447 0.00483 0.00842 0.00869 0.01388 0.01550 0.01647 0.02136 0.02227 0.02255 0.02287 0.02314 0.02320 0.02337 0.02597 0.02646 0.02842 0.03156 0.03580 0.03601 0.03629 0.04782 0.04889 0.04901 0.04916 0.05280 0.05544 0.05590 0.05741 0.06941 0.07653 0.08332 0.08415 0.08420 0.08911 0.09592 0.12138 0.12248 0.12370 0.12914 0.15402 0.15939 0.16000 0.16000 0.16003 0.16006 0.16010 0.16035 0.16842 0.18405 0.19002 0.20811 0.21890 0.22082 0.22116 0.22480 0.23006 0.23512 0.24780 0.24939 0.25024 0.25702 0.27161 0.28229 0.28624 0.30003 0.30210 0.30532 0.31956 0.32507 0.33868 0.34296 0.34317 0.34337 0.34386 0.34528 0.34583 0.34606 0.34654 0.34689 0.34987 0.35563 0.35858 0.35887 0.36146 0.36181 0.36615 0.39603 0.41064 0.44004 0.44696 0.46338 0.47885 0.48633 0.49760 0.51425 0.53189 0.54200 0.57045 0.60636 0.63478 0.66220 -3.32629750e-08 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 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 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 3.35001 3.32988 2.71428 1.83736 2.57274 2.75501 2.53777 2.50069 2.50814 2.56729 2.92399 2.93355 2.90593 2.89064 2.06096 2.06858 2.05376 2.06184 2.89400 2.07104 2.07077 2.65350 2.64860 2.89116 2.07353 2.07294 2.63278 2.62716 2.04077 2.07007 2.06840 2.07004 2.62133 2.04362 2.62112 2.04555 2.03880 2.03977 1.87610 2.11173 1.90885 2.26012 1.79690 1.79960 1.88702 1.88567 1.86144 1.95576 1.98273 1.88670 1.99178 1.92762 1.85689 1.91879 1.90663 1.85619 1.95378 1.86268 1.89600 1.95057 1.89688 1.90267 1.96258 1.91613 1.90935 1.90331 1.91091 1.85865 2.18219 2.07674 2.02425 1.96777 1.90641 1.90670 1.91156 1.91232 1.85570 2.14507 1.99924 2.13886 2.14547 2.06600 2.07171 1.93862 1.94555 1.93888 1.87995 1.87795 1.87997 2.07441 2.10005 2.10871 2.07155 2.10175 2.10989 1.92375 2.14280 2.21663 2.07836 2.09300 2.11182 1.99563 2.12782 2.15973 -1.28684 0.83329 2.85797 -3.07797 -0.00522 1.06455 -3.07934 -1.03018 -1.99284 0.14645 2.19561 0.00939 -3.13491 3.07449 -0.06981 -0.00054 -3.13801 -0.00905 3.13539 0.00596 -3.13983 -1.24396 2.86719 0.85981 2.96302 0.79098 -1.21639 0.81841 -1.35363 2.92218 -1.20595 2.98879 0.88827 0.87105 -1.21740 2.96527 3.06910 0.98065 -1.11986 3.07225 -0.06901 0.99518 -2.14608 -1.18694 1.95499 2.99996 -1.16092 0.87276 -1.10648 1.01582 3.04951 0.92418 3.04648 -1.20301 3.11689 0.98745 -1.03569 0.98730 -1.14213 3.11791 -1.03998 3.11377 1.09063 -0.00368 -3.13911 3.13759 0.00216 3.13690 0.00038 -0.00439 -3.14091 1.03948 3.13614 -1.05019 -3.11717 -1.02052 1.07634 -1.08796 1.00870 3.10555 -3.13453 0.00468 0.00137 3.14059 0.00300 -3.13782 3.13950 -0.00132 3.13813 -0.00292 -0.00107 3.14106 -3.14023 0.00082 0.00059 -3.14155 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 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-0.00011 -0.00010 -0.00008 -0.00017 -0.00015 -0.00013 -0.00018 -0.00017 -0.00015 0.00002 -0.00002 0.00002 0.00006 0.00002 0.00006 0.00005 0.00002 0.00005 -0.00012 -0.00010 -0.00009 -0.00008 -0.00010 -0.00008 0.00015 0.00014 0.00014 0.00017 0.00015 0.00016 0.00012 0.00011 0.00011 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 0.00002 0.00005 0.00000 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00009 0.00008 0.00008 0.00010 0.00009 0.00008 0.00008 0.00007 0.00006 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00005 0.00003 0.00003 0.00002 0.00005 0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00001 -0.00006 0.00008 0.00001 -0.00006 0.00002 0.00001 -0.00001 0.00003 -0.00008 -0.00000 0.00001 0.00003 -0.00003 0.00009 -0.00003 0.00003 -0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00011 0.00009 0.00017 0.00013 -0.00019 -0.00007 -0.00009 0.00001 0.00032 0.00030 0.00040 0.00016 0.00003 -0.00019 -0.00032 0.00016 0.00006 -0.00006 0.00008 -0.00007 0.00003 -0.00001 0.00002 0.00000 0.00005 0.00008 0.00006 -0.00002 0.00001 -0.00001 0.00006 0.00010 -0.00000 0.00002 0.00006 -0.00004 0.00001 0.00006 -0.00004 -0.00003 0.00008 -0.00000 0.00011 -0.00004 0.00008 0.00034 0.00031 0.00034 0.00028 0.00025 0.00028 0.00031 0.00029 0.00032 0.00014 0.00016 0.00014 0.00014 0.00016 0.00014 0.00012 0.00014 0.00012 0.00015 0.00017 0.00004 0.00006 -0.00014 -0.00013 -0.00004 -0.00002 0.00023 0.00023 0.00023 0.00021 0.00021 0.00022 0.00022 0.00022 0.00023 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00001 3.35006 3.32993 2.71424 1.83734 2.57274 2.75503 2.53775 2.50067 2.50810 2.56727 2.92399 2.93352 2.90591 2.89064 2.06095 2.06857 2.05375 2.06182 2.89401 2.07103 2.07076 2.65347 2.64860 2.89117 2.07352 2.07294 2.63277 2.62715 2.04078 2.07006 2.06839 2.07003 2.62132 2.04361 2.62110 2.04555 2.03880 2.03978 1.87604 2.11177 1.90883 2.26007 1.79690 1.79959 1.88701 1.88562 1.86146 1.95577 1.98268 1.88678 1.99180 1.92756 1.85690 1.91880 1.90662 1.85622 1.95370 1.86268 1.89601 1.95059 1.89685 1.90275 1.96255 1.91616 1.90935 1.90329 1.91092 1.85867 2.18217 2.07677 2.02424 1.96776 1.90640 1.90672 1.91156 1.91231 1.85571 2.14507 1.99922 2.13889 2.14548 2.06597 2.07172 1.93861 1.94555 1.93887 1.87996 1.87795 1.87998 2.07437 2.10009 2.10872 2.07152 2.10177 2.10989 1.92377 2.14277 2.21663 2.07834 2.09298 2.11186 1.99564 2.12780 2.15974 -1.28674 0.83337 2.85814 -3.07784 -0.00541 1.06449 -3.07943 -1.03017 -1.99252 0.14675 2.19602 0.00955 -3.13487 3.07430 -0.07012 -0.00037 -3.13795 -0.00910 3.13547 0.00589 -3.13981 -1.24397 2.86721 0.85981 2.96308 0.79106 -1.21633 0.81839 -1.35363 2.92216 -1.20589 2.98889 0.88827 0.87107 -1.21733 2.96523 3.06911 0.98071 -1.11991 3.07222 -0.06893 0.99518 -2.14597 -1.18697 1.95506 3.00030 -1.16061 0.87311 -1.10620 1.01607 3.04979 0.92450 3.04677 -1.20269 3.11703 0.98761 -1.03555 0.98744 -1.14198 3.11805 -1.03986 3.11391 1.09075 -0.00353 -3.13894 3.13763 0.00222 3.13676 0.00026 -0.00443 -3.14093 1.03971 3.13637 -1.04995 -3.11697 -1.02030 1.07656 -1.08774 1.00892 3.10578 -3.13455 0.00466 0.00133 3.14054 0.00299 -3.13780 3.13948 -0.00131 3.13811 -0.00294 -0.00108 3.14105 -3.14019 0.00087 0.00060 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001438 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.636100e-08 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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7727 1.7621 1.4363 0.9723 1.3614 1.4579 1.3429 1.3233 1.3273 1.3585 1.5473 1.5524 1.5378 1.5297 1.0906 1.0946 1.0868 1.0911 1.5314 1.0959 1.0958 1.4042 1.4016 1.5299 1.0973 1.097 1.3932 1.3902 1.0799 1.0954 1.0946 1.0954 1.3872 1.0814 1.387 1.0825 1.0789 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.4928 120.9935 109.3688 129.4953 102.9549 103.1093 108.1185 108.041 106.6524 112.0566 113.6023 108.0999 114.1207 110.4444 106.3918 109.9386 109.2419 106.3516 111.9431 106.7239 108.6329 111.7592 108.683 109.0148 112.4475 109.7862 109.3979 109.0518 109.4869 106.4927 125.0303 118.9886 115.9811 112.7452 109.2292 109.246 109.5241 109.5677 106.3237 122.9033 114.5482 122.5476 122.9263 118.3729 118.7002 111.0749 111.472 111.0898 107.7129 107.5986 107.7141 118.8552 120.3242 120.8204 118.6909 120.4216 120.8875 110.223 122.7734 127.0033 119.0815 119.9202 120.9983 114.3412 121.9148 123.7435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -73.7308 47.7437 163.7498 -176.3545 -0.2991 60.9944 -176.4334 -59.025 -114.1813 8.3909 125.7993 0.5379 -179.617 176.1552 -3.9997 -0.0307 -179.7947 -0.5183 179.6449 0.3417 -179.8992 -71.2736 164.2777 49.2635 169.7687 45.3201 -69.6942 46.8912 -77.5575 167.4283 -69.0959 171.245 50.8942 49.9074 -69.7517 169.8975 175.8464 56.1873 -64.1635 176.027 -3.9541 57.0197 -122.9614 -68.0064 112.0125 171.885 -66.5161 50.0056 -63.3965 58.2024 174.7241 52.9518 174.5507 -68.9277 178.5844 56.5769 -59.3405 56.5681 -65.4394 178.6432 -59.5867 178.4058 62.4884 -0.211 -179.8577 179.7706 0.1239 179.7311 0.0218 -0.2516 -179.9609 59.5581 179.6876 -60.1712 -178.6009 -58.4714 61.6698 -62.3356 57.794 177.9352 -179.5956 0.2684 0.0784 179.9423 0.1719 -179.7838 179.8803 -0.0754 179.8017 -0.1674 -0.0616 179.9693 -179.9217 0.0472 0.0338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0442610813 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.308009 0.000000 4.604304 6.558296 0.000000 4.359326 8.174813 2.957157 0.000000 5.505761 8.874956 2.833750 1.336489 0.000000 5.957332 10.281490 4.825441 2.169450 2.233114 0.000000 3.228697 6.069812 1.409640 2.483175 2.993862 4.492423 0.000000 3.272256 6.820180 2.400942 2.933364 3.404785 4.411513 1.540387 0.000000 3.329810 6.747313 2.400805 1.445841 2.425082 3.580584 1.545617 2.562575 0.000000 3.930785 6.578290 3.018069 4.410137 4.684066 5.810367 2.568931 1.523727 3.933061 0.000000 2.760838 4.541516 2.354655 3.792660 4.429238 5.880068 1.529939 2.550741 2.490621 2.990782 0.000000 4.818031 7.810889 4.337814 5.268471 5.475016 6.204360 3.914950 2.527772 5.089973 1.523932 4.461920 0.000000 1.739626 3.979048 3.699323 4.496071 5.398828 6.469771 2.598290 3.187707 3.164155 3.560666 1.397645 4.835770 0.000000 4.011174 3.981312 2.608955 4.777216 5.152695 6.903580 2.522240 3.618931 3.518453 3.690873 1.395380 5.203001 2.366958 0.000000 5.884006 8.040707 5.341910 6.704716 6.824935 7.682802 5.099351 3.889449 6.423540 2.535335 5.376692 1.520702 5.706127 5.845282 0.000000 2.638657 2.690178 4.781865 5.824519 6.702780 7.827264 3.873134 4.482246 4.440105 4.570510 2.441695 5.802028 1.387702 2.752924 6.420265 0.000000 4.495119 2.701264 3.986364 6.046472 6.502483 8.192872 3.821430 4.800693 4.702873 4.671430 2.442044 6.112243 2.759652 1.384132 6.542380 2.398175 0.000000 4.715651 9.117007 4.227447 1.332587 2.180584 1.313044 3.594001 3.652087 2.510072 5.150980 4.838044 5.731139 5.285455 5.959366 7.237207 6.621732 7.177332 0.000000 3.941813 1.727859 4.886002 6.481596 7.168140 8.590192 4.342083 5.143210 5.069603 5.037573 2.813695 6.368378 2.389475 2.383451 6.800135 1.381758 1.381655 7.453364 0.000000 6.295531 10.085430 4.076204 2.070790 1.310430 1.344168 4.134861 4.217584 3.461227 5.500447 5.605850 6.009694 6.457654 6.422406 7.400688 7.802395 7.771443 2.076488 8.372585 0.000000 2.604621 6.935826 3.343272 3.090185 3.877373 4.373505 2.184032 1.090222 2.735285 2.151975 2.927248 2.786432 3.094987 4.200781 4.203380 4.398118 5.244128 3.471418 5.314055 4.511830 0.000000 4.193183 7.856712 2.572330 2.643085 2.802711 3.712798 2.142415 1.094947 2.829216 2.140243 3.467614 2.697224 4.223737 4.429493 4.121656 5.544000 5.702108 3.244978 6.162270 3.414100 1.740712 0.000000 2.587608 6.598586 3.352115 2.041551 3.281449 3.864142 2.199432 2.905558 1.086330 4.268131 2.722175 5.330851 2.880338 3.932239 6.686511 4.123593 4.926691 2.598094 4.994489 4.096660 2.662370 3.336345 0.000000 3.973043 6.603875 2.585115 2.075099 2.750980 4.138658 2.164806 3.492146 1.091338 4.725275 2.736321 5.999073 3.497153 3.416807 7.251696 4.578231 4.517780 3.176277 4.998608 3.868600 3.774002 3.758817 1.757632 0.000000 3.473357 5.671933 3.507519 4.993243 5.445487 6.566927 2.870351 2.161692 4.238089 1.094381 2.709284 2.145819 2.960362 3.350662 2.764437 3.750627 4.067709 5.747434 4.230042 6.344292 2.487835 3.052391 4.397905 4.954894 0.000000 4.751938 6.655991 2.658994 4.692828 4.701206 6.153316 2.748439 2.154391 4.230711 1.093787 3.170096 2.150117 4.044167 3.483293 2.750333 4.956158 4.501267 5.607032 5.139832 5.607021 3.054673 2.526779 4.783073 4.850199 1.751533 0.000000 4.426221 7.958670 4.943479 5.371483 5.788646 6.175177 4.235704 2.761760 5.205426 2.151746 4.724426 1.094472 4.816104 5.661667 2.149980 5.781754 6.508955 5.624782 6.552427 6.218461 2.572769 3.010884 5.231147 6.198497 2.490000 3.053592 0.000000 5.476397 8.699504 4.378878 5.070044 5.072965 5.701334 4.145235 2.739697 5.183422 2.151611 5.002449 1.094410 5.546893 5.747959 2.148471 6.631113 6.798977 5.451589 7.182411 5.436674 3.102540 2.450194 5.541164 6.102718 3.050651 2.510908 1.749147 0.000000 5.137334 7.504539 0.969993 2.529286 2.038643 4.136369 1.941783 2.639567 2.482101 3.450209 3.198944 4.553351 4.471100 3.562268 5.654786 5.639634 4.939294 3.758579 5.822213 3.235071 3.554262 2.400214 3.523704 2.709059 4.141794 3.116947 5.151901 4.361742 0.000000 4.895177 4.815250 2.186727 4.784817 4.876364 6.847333 2.696149 3.834428 3.721206 3.882309 2.141258 5.370578 3.354147 1.078735 5.975859 3.831324 2.114045 6.062122 3.348779 6.169839 4.621630 4.434276 4.383266 3.512896 3.789929 3.394895 5.992059 5.758384 3.084992 0.000000 6.505863 8.167216 5.190806 6.921614 6.859540 7.957595 5.236708 4.213585 6.648631 2.809106 5.533488 2.170893 6.074341 5.776298 1.091977 6.758837 6.485094 7.589056 6.938787 7.493658 4.761890 4.359100 7.065180 7.375564 3.141327 2.577270 3.067487 2.510263 5.492087 5.728404 0.000000 6.640981 9.025884 6.287384 7.402384 7.500586 8.138764 6.020859 4.694572 7.256823 3.486855 6.386241 2.172087 6.649919 6.919527 1.091176 7.374867 7.618320 7.793035 7.822452 7.927764 4.885501 4.785871 7.476823 8.142340 3.762843 3.758723 2.488201 2.493167 6.505499 7.048328 1.759798 0.000000 5.640534 7.351863 5.671149 7.146697 7.407758 8.310144 5.303373 4.225907 6.662647 2.803078 5.272097 2.172990 5.401554 5.676749 1.091947 5.910367 6.163000 7.717979 6.265349 8.085034 4.433083 4.700102 6.820724 7.450590 2.585399 3.102293 2.522254 3.068075 6.137814 5.951769 1.760775 1.759834 0.000000 2.731123 2.839832 5.767568 6.505150 7.494888 8.401737 4.740913 5.186425 5.163142 5.274911 3.413547 6.349158 2.144097 3.833862 6.933084 1.080987 3.380954 7.149947 2.145179 8.519622 4.905072 6.256459 4.654837 5.355743 4.391163 5.791338 6.165612 7.232262 6.586729 4.912307 7.389804 7.810692 6.331855 0.000000 5.576109 2.865481 4.557029 6.853116 7.168157 8.998137 4.661394 5.668257 5.559629 5.426268 3.411388 6.844908 3.840631 2.139385 7.130053 3.383609 1.081110 8.046553 2.149201 8.464079 6.211271 6.500462 5.883349 5.260252 4.865871 5.080388 7.342849 7.500599 5.486418 2.425300 6.933738 8.213333 6.745035 4.282914 0.000000 4.291706 9.025599 4.885462 2.122866 3.207830 2.141300 3.989470 3.974405 2.842226 5.460504 5.010948 5.993903 5.169339 6.247564 7.506671 6.448792 7.352016 1.078805 7.428827 3.133982 3.502755 3.777835 2.486868 3.544147 5.909259 6.076394 5.701607 5.844525 4.576089 6.522468 7.987585 8.032664 7.886239 6.825526 8.293848 0.000000 7.320377 10.947646 4.681063 3.110216 2.091700 2.138725 4.973889 5.003413 4.445419 6.142825 6.464477 6.542874 7.407502 7.165566 7.849199 8.742666 8.534210 3.118949 9.234141 1.078815 5.396202 4.093339 5.149427 4.767759 7.065660 6.123911 6.841536 5.837341 3.750279 6.786219 7.842155 8.314834 8.623656 9.501275 9.151432 4.147645 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4053836 0.1645943 0.1447925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370136 0.000000 4.660987 6.622206 0.000000 4.420859 8.224534 2.972811 0.000000 5.604013 8.947138 2.870671 1.361437 0.000000 5.989637 10.337622 4.815112 2.190279 2.253613 0.000000 3.257928 6.116530 1.436334 2.495337 3.050905 4.482374 0.000000 3.280725 6.906857 2.416509 2.925770 3.461740 4.330899 1.547311 0.000000 3.401586 6.784107 2.419498 1.457887 2.454195 3.613859 1.552366 2.570605 0.000000 3.847241 6.644386 3.073852 4.422947 4.782734 5.738119 2.582346 1.529659 3.945196 0.000000 2.796204 4.580324 2.386130 3.812860 4.482927 5.889748 1.537750 2.581508 2.501554 3.003245 0.000000 4.762056 7.911928 4.376470 5.282083 5.569029 6.100914 3.936999 2.544431 5.114446 1.531440 4.495113 0.000000 1.772749 4.015156 3.736919 4.532176 5.468125 6.494490 2.610603 3.215361 3.196096 3.529716 1.404170 4.840847 0.000000 4.054693 4.018657 2.634416 4.784099 5.183842 6.909690 2.533407 3.667533 3.510340 3.759698 1.401579 5.282341 2.379166 0.000000 5.745660 8.087759 5.421474 6.741319 6.967177 7.611815 5.128607 3.912274 6.451647 2.549076 5.389428 1.529938 5.651581 5.927344 0.000000 2.671304 2.721263 4.823993 5.860061 6.768333 7.858957 3.891275 4.525059 4.467555 4.561921 2.453099 5.829823 1.393206 2.769035 6.377492 0.000000 4.542724 2.732590 4.016871 6.059133 6.536266 8.209115 3.838581 4.860052 4.700789 4.742874 2.452641 6.204354 2.774030 1.390232 6.624298 2.414511 0.000000 4.735050 9.161376 4.215912 1.342929 2.206735 1.327252 3.568475 3.556860 2.533639 5.059525 4.834628 5.622362 5.296755 5.954951 7.144958 6.640542 7.183248 0.000000 3.978634 1.762095 4.917830 6.499814 7.211386 8.610707 4.354533 5.192958 5.075397 5.068221 2.818260 6.431045 2.393853 2.389166 6.818580 1.387151 1.387038 7.462211 0.000000 6.371273 10.158242 4.090025 2.100578 1.323306 1.358549 4.165365 4.215653 3.499182 5.531654 5.645744 6.023142 6.513816 6.448751 7.466086 7.860308 7.804268 2.103613 8.413035 0.000000 2.638795 7.070059 3.351695 3.025496 3.879021 4.224803 2.182317 1.090615 2.711612 2.160348 2.980116 2.817208 3.162867 4.270495 4.223123 4.487211 5.336393 3.302940 5.407307 4.451685 0.000000 4.235786 7.920082 2.529555 2.647536 2.854356 3.643154 2.132694 1.094643 2.841430 2.154470 3.476693 2.726769 4.251528 4.435977 4.173485 5.580361 5.722373 3.173554 6.188049 3.410008 1.749254 0.000000 2.669115 6.628221 3.371835 2.053885 3.313502 3.906303 2.200414 2.916549 1.086801 4.261925 2.726298 5.349399 2.909089 3.919297 6.686379 4.145990 4.918600 2.629147 4.993970 4.141035 2.649211 3.370904 0.000000 4.075882 6.640408 2.580652 2.081426 2.734366 4.195258 2.164583 3.494031 1.091079 4.736876 2.747821 6.018212 3.545360 3.391210 7.279863 4.620152 4.501834 3.236539 5.005547 3.892775 3.757488 3.744731 1.773210 0.000000 3.320018 5.766271 3.590981 4.982830 5.528287 6.472866 2.883242 2.162390 4.230789 1.095947 2.732643 2.154560 2.904210 3.467084 2.758128 3.732937 4.190807 5.628319 4.288426 6.359983 2.482928 3.060623 4.356180 4.962313 0.000000 4.655002 6.643958 2.713187 4.735478 4.835636 6.134855 2.750764 2.157330 4.247749 1.095805 3.133823 2.160032 3.963757 3.496598 2.788357 4.883021 4.504358 5.562154 5.096615 5.686164 3.059810 2.539763 4.776495 4.858440 1.756067 0.000000 4.393963 8.141727 4.963290 5.321078 5.809208 5.974743 4.244388 2.755641 5.198114 2.157817 4.783912 1.097266 4.868496 5.772271 2.160276 5.876776 6.653400 5.432747 6.683949 6.142781 2.583462 3.002157 5.226922 6.194826 2.513830 3.062765 0.000000 5.488317 8.775947 4.386912 5.129273 5.192951 5.654304 4.176160 2.777420 5.241968 2.157801 5.032806 1.096954 5.573284 5.791401 2.160600 6.667199 6.850726 5.408808 7.224572 5.486175 3.171362 2.507123 5.612195 6.139110 3.058875 2.500498 1.756106 0.000000 5.186008 7.554917 0.972288 2.515281 2.049631 4.110429 1.961620 2.672374 2.465568 3.547979 3.218587 4.638197 4.498736 3.574018 5.798228 5.669996 4.955969 3.726930 5.840664 3.231858 3.553794 2.386671 3.512857 2.649617 4.245576 3.245337 5.187581 4.430591 0.000000 4.928265 4.863386 2.185683 4.763212 4.873908 6.825958 2.689171 3.865853 3.685247 3.967959 2.137577 5.455515 3.360865 1.079931 6.097910 3.848920 2.130957 6.032419 3.363355 6.165097 4.663064 4.411227 4.346247 3.447453 3.933318 3.448667 6.090311 5.790754 3.072788 0.000000 6.347494 8.109327 5.275355 7.000178 7.054636 7.961425 5.263223 4.241357 6.690167 2.811875 5.505522 2.178529 5.967961 5.804554 1.095434 6.640476 6.489358 7.556030 6.868685 7.629956 4.785262 4.429897 7.071759 7.410192 3.108672 2.605068 3.078072 2.526232 5.669206 5.816505 0.000000 6.534869 9.102721 6.352462 7.436783 7.631777 8.051356 6.053063 4.721382 7.290681 3.503342 6.412857 2.182823 6.624788 7.006746 1.094552 7.365223 7.713048 7.694565 7.866778 7.977114 4.918196 4.838157 7.492482 8.173098 3.768709 3.790265 2.506582 2.502873 6.631742 7.163151 1.768506 0.000000 5.426956 7.423337 5.772045 7.144947 7.524765 8.193124 5.322940 4.230156 6.659551 2.816841 5.284650 2.178702 5.318261 5.793947 1.095417 5.849056 6.288900 7.573804 6.303066 8.118394 4.416993 4.731067 6.771635 7.461475 2.577857 3.158226 2.521654 3.078190 6.286504 6.124992 1.767914 1.768505 0.000000 2.760543 2.863687 5.811746 6.549754 7.569103 8.443217 4.761274 5.227311 5.200927 5.247446 3.426860 6.361105 2.152194 3.850448 6.851923 1.081437 3.396544 7.178736 2.151943 8.586918 4.997180 6.301520 4.691274 5.413857 4.337213 5.701679 6.253147 7.266518 6.620441 4.930347 7.230683 7.769151 6.211793 0.000000 5.624922 2.884380 4.591678 6.864415 7.197069 9.016318 4.684697 5.737321 5.554763 5.525377 3.426744 6.962636 3.856456 2.151390 7.256284 3.397965 1.082461 8.054752 2.153395 8.495348 6.309587 6.523993 5.871015 5.233820 5.026484 5.117099 7.510629 7.563802 5.507551 2.456996 6.982091 8.347711 6.934065 4.295166 0.000000 4.275026 9.058102 4.860981 2.129801 3.234171 2.156216 3.938414 3.833346 2.863361 5.299875 4.985990 5.810955 5.157030 6.228884 7.319621 6.448858 7.345907 1.078886 7.423862 3.161173 3.278429 3.677819 2.520884 3.627940 5.711141 5.964765 5.434867 5.744241 4.534031 6.481706 7.858509 7.842035 7.634042 6.836567 8.291643 0.000000 7.400888 11.024532 4.702349 3.141240 2.103924 2.154040 5.015317 5.020596 4.484117 6.204213 6.511875 6.585825 7.469278 7.199113 7.959940 8.805623 8.572609 3.146567 9.279622 1.079402 5.355425 4.105695 5.193617 4.784025 7.113595 6.239657 6.788427 5.908992 3.763103 6.790306 8.035206 8.405755 8.706548 9.572674 9.188518 4.175647 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025205 0.1623577 0.1433834 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= 570 569 570 570 570 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1828.7110281210 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440563954 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1830.8635741239 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442252781 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1832.2299413686 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444352886 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1831.6126127380 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443838800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1831.9021860264 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0443596342 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1833.0977660508 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444544033 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1832.5897861439 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444146837 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1832.9710346814 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444522026 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1832.9268778237 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444529080 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1832.8754467969 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444496702 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1832.8895805480 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444508309 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= 558 RedAO= T EigKep= 1.38D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.75D-07 NBFU= 555 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= 570 569 569 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36878848444 -1703.58405562881 -0.215267144373 -1703.89498749245 -0.310931863637 -1703.90937659653 -0.014389104082 -1703.92153766799 -0.012161071457 -1703.92195201049 -0.000414342496 -1703.92199720732 -0.000045196835 -1703.92200011827 -0.000002910946 -1703.92200036027 -0.000000242001 -1703.92200040353 -0.000000043258 -1703.92200040551 -0.000000001988 -1703.92200040591 -0.000000000395 -1703.92200040604 -0.000000000127 -1703.92200040604 -0.000000000005 -1703.92200040603 0.000000000010 -1703.92200041 15 1.698939489798e+03 -7.699088958042e+03 2.451507128379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. 2.56498458e-01 -1.52679662e-01 3.76578496e-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 17 17 8 7 7 7 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 0.002147582 -0.005683892 -0.013944552 -0.004024254 0.014816244 -0.000790719 0.001613744 -0.002855596 0.014307791 -0.004017976 0.009495300 -0.005995011 0.001374385 0.003209120 0.018533280 0.002989584 -0.013903107 -0.006405102 -0.001210603 0.003479858 -0.010620482 0.003173087 -0.003506826 -0.002341919 -0.005666718 0.004587423 -0.002894322 0.000184999 0.001645116 0.000620554 -0.000582637 -0.000309526 0.001121593 0.000819795 -0.001478400 -0.001031309 -0.000977108 0.002893198 0.004805935 -0.000035643 -0.000537515 0.004717382 0.003048581 0.001535989 0.000439653 -0.000567229 0.002593728 -0.004124140 -0.000559308 0.001545622 0.004965726 -0.003645308 0.004929899 -0.015628764 0.002067137 -0.007567372 0.000262412 0.004902905 -0.013464938 0.009667189 -0.001024004 0.000338517 -0.000016327 -0.001564255 -0.000456372 0.001199259 0.001133563 0.000122903 -0.000119713 0.000630936 0.000138139 0.001995516 -0.000618570 0.000955192 -0.000481483 -0.000421360 -0.000204326 0.001279321 -0.000381311 -0.000054231 -0.001926820 0.000150689 -0.001703872 0.000813692 -0.000493710 -0.001999065 0.000407060 0.000598165 -0.001852651 -0.000050282 -0.000216515 0.000005358 0.002380430 0.002172437 -0.000740685 -0.000873351 -0.000818450 0.002128181 -0.000917035 -0.000051216 0.000322781 -0.000456093 -0.000354367 0.001138334 0.000615479 -0.000000371 0.000746377 -0.000031072 0.000223321 -0.000308906 0.000516224 0.018533280 0.004707867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.92552665898 -1703.92552810975 -0.000001450774 -1703.92552811776 -0.000000008009 -1703.92552812481 -0.000000007047 -1703.92552812544 -0.000000000629 -1703.92552812555 -0.000000000106 -1703.92552812564 -0.000000000099 -1703.92552812552 0.000000000128 -1703.92552812550 0.000000000014 -1703.92552813 9 1.698346175519e+03 -7.674827997418e+03 2.439716822478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT123769.300S Wed Jul 14 12:45:08 2021 2.37735713e-01 -1.68576945e-01 3.95116326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9255281 6.992E-9 8.942E-6 5.1237098,-11.9962834,6.8725736,1.0332881,1.161717,-1.315054 C01 [X(C14H17Cl2N3O1)] -0.2127955 0.2021797 -0.3935668 0.000003246 -0.000004074 -0.000008313 -0.000002184 0.000014232 0.000013029 -0.000002720 -0.000009288 -0.000005999 -0.000004496 -0.000015446 -0.000006105 0.000013997 -0.000013760 -0.000015411 -0.000002561 0.000020981 -0.000004763 -0.000009678 -0.000009616 -0.000003680 -0.000004220 0.000003855 0.000001579 0.000002892 0.000005749 -0.000000366 -0.000004100 0.000007179 0.000000810 0.000007783 -0.000010495 -0.000004912 -0.000002485 -0.000005307 -0.000007606 -0.000003875 0.000002415 0.000039699 -0.000000019 0.000002098 0.000003057 0.000002685 0.000002440 0.000001653 -0.000001372 0.000015172 -0.000012599 -0.000002278 0.000008183 0.000009374 0.000012265 -0.000003245 0.000021239 0.000008250 -0.000029153 0.000017496 -0.000015032 0.000021053 -0.000023232 -0.000002222 0.000002910 -0.000000140 0.000000586 -0.000002434 -0.000002322 -0.000001963 0.000000513 -0.000003022 0.000003974 0.000000538 0.000001272 0.000001872 -0.000000112 0.000003194 0.000001983 -0.000003383 -0.000000672 0.000000286 0.000002965 -0.000000434 0.000000452 0.000000268 -0.000004600 0.000004408 0.000004178 -0.000015631 0.000001384 -0.000006542 0.000005317 0.000001206 -0.000003770 -0.000002297 -0.000003652 0.000000899 -0.000002907 -0.000000557 0.000000478 0.000003062 -0.000001216 0.000004306 0.000013381 0.000001481 -0.000005763 0.000008107 -0.000004458 0.000005106 -0.000008238 0.000000338 -0.000003132 -0.000009022 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF11 octanol EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF11 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 35 35 16 14 14 14 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 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 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 2 2 2 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 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 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/hexaconazole/octanol/CONF11/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7727 1.7621 1.4363 0.9723 1.3614 1.4579 1.3429 1.3233 1.3273 1.3585 1.5473 1.5524 1.5378 1.5297 1.0906 1.0946 1.0868 1.0911 1.5314 1.0959 1.0958 1.4042 1.4016 1.5299 1.0973 1.097 1.3932 1.3902 1.0799 1.0954 1.0946 1.0954 1.3872 1.0814 1.387 1.0825 1.0789 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.4928 120.9935 109.3688 129.4953 102.9549 103.1093 108.1185 108.041 106.6524 112.0566 113.6023 108.0999 114.1207 110.4444 106.3918 109.9386 109.2419 106.3516 111.9431 106.7239 108.6329 111.7592 108.683 109.0148 112.4475 109.7862 109.3979 109.0518 109.4869 106.4927 125.0303 118.9886 115.9811 112.7452 109.2292 109.246 109.5241 109.5677 106.3237 122.9033 114.5482 122.5476 122.9263 118.3729 118.7002 111.0749 111.472 111.0898 107.7129 107.5986 107.7141 118.8552 120.3242 120.8204 118.6909 120.4216 120.8875 110.223 122.7734 127.0033 119.0815 119.9202 120.9983 114.3412 121.9148 123.7435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -73.7308 47.7437 163.7498 -176.3545 -0.2991 60.9944 -176.4334 -59.025 -114.1813 8.3909 125.7993 0.5379 -179.617 176.1552 -3.9997 -0.0307 -179.7947 -0.5183 179.6449 0.3417 -179.8992 -71.2736 164.2777 49.2635 169.7687 45.3201 -69.6942 46.8912 -77.5575 167.4283 -69.0959 171.245 50.8942 49.9074 -69.7517 169.8975 175.8464 56.1873 -64.1635 176.027 -3.9541 57.0197 -122.9614 -68.0064 112.0125 171.885 -66.5161 50.0056 -63.3965 58.2024 174.7241 52.9518 174.5507 -68.9277 178.5844 56.5769 -59.3405 56.5681 -65.4394 178.6432 -59.5867 178.4058 62.4884 -0.211 -179.8577 179.7706 0.1239 179.7311 0.0218 -0.2516 -179.9609 59.5581 179.6876 -60.1712 -178.6009 -58.4714 61.6698 -62.3356 57.794 177.9352 -179.5956 0.2684 0.0784 179.9423 0.1719 -179.7838 179.8803 -0.0754 179.8017 -0.1674 -0.0616 179.9693 -179.9217 0.0472 0.0338 -179.9973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00246 0.00307 0.00326 0.00353 0.00520 0.00777 0.00901 0.01295 0.01322 0.01713 0.01792 0.02073 0.02377 0.02398 0.02540 0.02704 0.02969 0.03374 0.03674 0.03686 0.03756 0.03801 0.03843 0.03940 0.04020 0.04285 0.04504 0.04544 0.05057 0.05679 0.05846 0.06982 0.07239 0.07317 0.07454 0.07873 0.08111 0.08373 0.09772 0.10933 0.11289 0.11525 0.11716 0.11823 0.12020 0.12313 0.12656 0.13336 0.13707 0.14799 0.15423 0.15712 0.17160 0.17596 0.18045 0.18275 0.19318 0.19692 0.19883 0.20737 0.21529 0.22067 0.22964 0.23791 0.23957 0.25223 0.25694 0.26261 0.26784 0.28085 0.29204 0.29525 0.30764 0.31875 0.31970 0.32336 0.32717 0.32872 0.32930 0.33043 0.33433 0.33939 0.33969 0.34112 0.34809 0.35306 0.36138 0.36186 0.36419 0.36901 0.36966 0.37300 0.39165 0.39529 0.40778 0.43525 0.45433 0.45921 0.46522 0.48485 0.50403 0.50634 0.56284 0.62159 Angle between quadratic step and forces= 78.37 degrees. 1 2 0.00044733 0.00000017 0.00000015 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 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 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 3.35001 3.32988 2.71428 1.83736 2.57274 2.75501 2.53777 2.50069 2.50814 2.56729 2.92399 2.93355 2.90593 2.89064 2.06096 2.06858 2.05376 2.06184 2.89400 2.07104 2.07077 2.65350 2.64860 2.89116 2.07353 2.07294 2.63278 2.62716 2.04077 2.07007 2.06840 2.07004 2.62133 2.04362 2.62112 2.04555 2.03880 2.03977 1.87610 2.11173 1.90885 2.26012 1.79690 1.79960 1.88702 1.88567 1.86144 1.95576 1.98273 1.88670 1.99178 1.92762 1.85689 1.91879 1.90663 1.85619 1.95378 1.86268 1.89600 1.95057 1.89688 1.90267 1.96258 1.91613 1.90935 1.90331 1.91091 1.85865 2.18219 2.07674 2.02425 1.96777 1.90641 1.90670 1.91156 1.91232 1.85570 2.14507 1.99924 2.13886 2.14547 2.06600 2.07171 1.93862 1.94555 1.93888 1.87995 1.87795 1.87997 2.07441 2.10005 2.10871 2.07155 2.10175 2.10989 1.92375 2.14280 2.21663 2.07836 2.09300 2.11182 1.99563 2.12782 2.15973 -1.28684 0.83329 2.85797 -3.07797 -0.00522 1.06455 -3.07934 -1.03018 -1.99284 0.14645 2.19561 0.00939 -3.13491 3.07449 -0.06981 -0.00054 -3.13801 -0.00905 3.13539 0.00596 -3.13983 -1.24396 2.86719 0.85981 2.96302 0.79098 -1.21639 0.81841 -1.35363 2.92218 -1.20595 2.98879 0.88827 0.87105 -1.21740 2.96527 3.06910 0.98065 -1.11986 3.07225 -0.06901 0.99518 -2.14608 -1.18694 1.95499 2.99996 -1.16092 0.87276 -1.10648 1.01582 3.04951 0.92418 3.04648 -1.20301 3.11689 0.98745 -1.03569 0.98730 -1.14213 3.11791 -1.03998 3.11377 1.09063 -0.00368 -3.13911 3.13759 0.00216 3.13690 0.00038 -0.00439 -3.14091 1.03948 3.13614 -1.05019 -3.11717 -1.02052 1.07634 -1.08796 1.00870 3.10555 -3.13453 0.00468 0.00137 3.14059 0.00300 -3.13782 3.13950 -0.00132 3.13813 -0.00292 -0.00107 3.14106 -3.14023 0.00082 0.00059 -3.14155 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 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 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00009 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00004 -0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00009 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00005 0.00000 0.00002 -0.00006 0.00008 0.00004 -0.00003 0.00003 -0.00001 -0.00003 -0.00000 -0.00007 0.00000 0.00001 0.00007 -0.00003 0.00003 -0.00004 0.00005 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00007 0.00005 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00006 0.00002 -0.00002 0.00000 0.00031 0.00030 0.00038 0.00022 -0.00009 -0.00004 -0.00000 0.00004 0.00033 0.00037 0.00041 0.00008 -0.00001 -0.00026 -0.00035 0.00008 0.00004 -0.00003 0.00007 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00007 0.00007 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00002 -0.00007 -0.00002 -0.00002 -0.00007 -0.00005 0.00006 -0.00001 0.00009 -0.00006 0.00005 0.00056 0.00053 0.00057 0.00055 0.00052 0.00055 0.00052 0.00049 0.00053 0.00028 0.00029 0.00027 0.00027 0.00028 0.00026 0.00027 0.00028 0.00026 0.00015 0.00018 0.00005 0.00008 -0.00015 -0.00012 -0.00005 -0.00003 0.00041 0.00041 0.00041 0.00039 0.00039 0.00039 0.00039 0.00039 0.00039 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00006 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0.00008 -0.00001 -0.00026 -0.00035 0.00008 0.00004 -0.00003 0.00007 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00007 0.00007 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00002 -0.00007 -0.00002 -0.00002 -0.00007 -0.00005 0.00006 -0.00001 0.00009 -0.00006 0.00005 0.00056 0.00053 0.00057 0.00055 0.00052 0.00055 0.00052 0.00049 0.00053 0.00028 0.00029 0.00027 0.00027 0.00028 0.00026 0.00027 0.00028 0.00026 0.00015 0.00018 0.00005 0.00008 -0.00015 -0.00012 -0.00005 -0.00003 0.00041 0.00041 0.00041 0.00039 0.00039 0.00039 0.00039 0.00039 0.00039 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 0.00006 0.00004 0.00004 3.35011 3.32996 2.71425 1.83734 2.57273 2.75501 2.53774 2.50064 2.50810 2.56726 2.92398 2.93351 2.90588 2.89063 2.06096 2.06858 2.05376 2.06183 2.89401 2.07103 2.07077 2.65346 2.64862 2.89117 2.07352 2.07294 2.63279 2.62716 2.04078 2.07006 2.06839 2.07004 2.62133 2.04360 2.62111 2.04555 2.03881 2.03978 1.87601 2.11175 1.90884 2.26009 1.79689 1.79958 1.88702 1.88563 1.86144 1.95577 1.98268 1.88678 1.99182 1.92759 1.85691 1.91878 1.90660 1.85618 1.95371 1.86268 1.89601 1.95063 1.89684 1.90269 1.96254 1.91618 1.90936 1.90328 1.91092 1.85866 2.18218 2.07677 2.02424 1.96776 1.90640 1.90673 1.91156 1.91231 1.85570 2.14504 1.99922 2.13891 2.14547 2.06599 2.07172 1.93862 1.94554 1.93889 1.87995 1.87795 1.87997 2.07434 2.10011 2.10874 2.07152 2.10176 2.10990 1.92377 2.14279 2.21662 2.07834 2.09297 2.11188 1.99565 2.12780 2.15973 -1.28654 0.83359 2.85835 -3.07775 -0.00531 1.06451 -3.07935 -1.03014 -1.99251 0.14682 2.19602 0.00947 -3.13492 3.07423 -0.07016 -0.00046 -3.13797 -0.00907 3.13546 0.00593 -3.13983 -1.24394 2.86721 0.85983 2.96309 0.79105 -1.21632 0.81839 -1.35364 2.92217 -1.20595 2.98879 0.88822 0.87103 -1.21742 2.96520 3.06908 0.98064 -1.11993 3.07220 -0.06895 0.99517 -2.14599 -1.18700 1.95503 3.00052 -1.16040 0.87333 -1.10593 1.01634 3.05006 0.92471 3.04697 -1.20249 3.11716 0.98775 -1.03541 0.98756 -1.14185 3.11817 -1.03972 3.11405 1.09089 -0.00353 -3.13893 3.13764 0.00224 3.13675 0.00026 -0.00444 -3.14094 1.03989 3.13655 -1.04978 -3.11678 -1.02012 1.07673 -1.08757 1.00909 3.10594 -3.13455 0.00467 0.00133 3.14054 0.00299 -3.13781 3.13947 -0.00133 3.13810 -0.00295 -0.00111 3.14103 -3.14017 0.00088 0.00063 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.002069 0.000447 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.945047e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1832.8895805480 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444508309 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.370136 0.000000 4.660987 6.622206 0.000000 4.420859 8.224534 2.972811 0.000000 5.604013 8.947138 2.870671 1.361437 0.000000 5.989637 10.337622 4.815112 2.190279 2.253613 0.000000 3.257928 6.116530 1.436334 2.495337 3.050905 4.482374 0.000000 3.280725 6.906857 2.416509 2.925770 3.461740 4.330899 1.547311 0.000000 3.401586 6.784107 2.419498 1.457887 2.454195 3.613859 1.552366 2.570605 0.000000 3.847241 6.644386 3.073852 4.422947 4.782734 5.738119 2.582346 1.529659 3.945196 0.000000 2.796204 4.580324 2.386130 3.812860 4.482927 5.889748 1.537750 2.581508 2.501554 3.003245 0.000000 4.762056 7.911928 4.376470 5.282083 5.569029 6.100914 3.936999 2.544431 5.114446 1.531440 4.495113 0.000000 1.772749 4.015156 3.736919 4.532176 5.468125 6.494490 2.610603 3.215361 3.196096 3.529716 1.404170 4.840847 0.000000 4.054693 4.018657 2.634416 4.784099 5.183842 6.909690 2.533407 3.667533 3.510340 3.759698 1.401579 5.282341 2.379166 0.000000 5.745660 8.087759 5.421474 6.741319 6.967177 7.611815 5.128607 3.912274 6.451647 2.549076 5.389428 1.529938 5.651581 5.927344 0.000000 2.671304 2.721263 4.823993 5.860061 6.768333 7.858957 3.891275 4.525059 4.467555 4.561921 2.453099 5.829823 1.393206 2.769035 6.377492 0.000000 4.542724 2.732590 4.016871 6.059133 6.536266 8.209115 3.838581 4.860052 4.700789 4.742874 2.452641 6.204354 2.774030 1.390232 6.624298 2.414511 0.000000 4.735050 9.161376 4.215912 1.342929 2.206735 1.327252 3.568475 3.556860 2.533639 5.059525 4.834628 5.622362 5.296755 5.954951 7.144958 6.640542 7.183248 0.000000 3.978634 1.762095 4.917830 6.499814 7.211386 8.610707 4.354533 5.192958 5.075397 5.068221 2.818260 6.431045 2.393853 2.389166 6.818580 1.387151 1.387038 7.462211 0.000000 6.371273 10.158242 4.090025 2.100578 1.323306 1.358549 4.165365 4.215653 3.499182 5.531654 5.645744 6.023142 6.513816 6.448751 7.466086 7.860308 7.804268 2.103613 8.413035 0.000000 2.638795 7.070059 3.351695 3.025496 3.879021 4.224803 2.182317 1.090615 2.711612 2.160348 2.980116 2.817208 3.162867 4.270495 4.223123 4.487211 5.336393 3.302940 5.407307 4.451685 0.000000 4.235786 7.920082 2.529555 2.647536 2.854356 3.643154 2.132694 1.094643 2.841430 2.154470 3.476693 2.726769 4.251528 4.435977 4.173485 5.580361 5.722373 3.173554 6.188049 3.410008 1.749254 0.000000 2.669115 6.628221 3.371835 2.053885 3.313502 3.906303 2.200414 2.916549 1.086801 4.261925 2.726298 5.349399 2.909089 3.919297 6.686379 4.145990 4.918600 2.629147 4.993970 4.141035 2.649211 3.370904 0.000000 4.075882 6.640408 2.580652 2.081426 2.734366 4.195258 2.164583 3.494031 1.091079 4.736876 2.747821 6.018212 3.545360 3.391210 7.279863 4.620152 4.501834 3.236539 5.005547 3.892775 3.757488 3.744731 1.773210 0.000000 3.320018 5.766271 3.590981 4.982830 5.528287 6.472866 2.883242 2.162390 4.230789 1.095947 2.732643 2.154560 2.904210 3.467084 2.758128 3.732937 4.190807 5.628319 4.288426 6.359983 2.482928 3.060623 4.356180 4.962313 0.000000 4.655002 6.643958 2.713187 4.735478 4.835636 6.134855 2.750764 2.157330 4.247749 1.095805 3.133823 2.160032 3.963757 3.496598 2.788357 4.883021 4.504358 5.562154 5.096615 5.686164 3.059810 2.539763 4.776495 4.858440 1.756067 0.000000 4.393963 8.141727 4.963290 5.321078 5.809208 5.974743 4.244388 2.755641 5.198114 2.157817 4.783912 1.097266 4.868496 5.772271 2.160276 5.876776 6.653400 5.432747 6.683949 6.142781 2.583462 3.002157 5.226922 6.194826 2.513830 3.062765 0.000000 5.488317 8.775947 4.386912 5.129273 5.192951 5.654304 4.176160 2.777420 5.241968 2.157801 5.032806 1.096954 5.573284 5.791401 2.160600 6.667199 6.850726 5.408808 7.224572 5.486175 3.171362 2.507123 5.612195 6.139110 3.058875 2.500498 1.756106 0.000000 5.186008 7.554917 0.972288 2.515281 2.049631 4.110429 1.961620 2.672374 2.465568 3.547979 3.218587 4.638197 4.498736 3.574018 5.798228 5.669996 4.955969 3.726930 5.840664 3.231858 3.553794 2.386671 3.512857 2.649617 4.245576 3.245337 5.187581 4.430591 0.000000 4.928265 4.863386 2.185683 4.763212 4.873908 6.825958 2.689171 3.865853 3.685247 3.967959 2.137577 5.455515 3.360865 1.079931 6.097910 3.848920 2.130957 6.032419 3.363355 6.165097 4.663064 4.411227 4.346247 3.447453 3.933318 3.448667 6.090311 5.790754 3.072788 0.000000 6.347494 8.109327 5.275355 7.000178 7.054636 7.961425 5.263223 4.241357 6.690167 2.811875 5.505522 2.178529 5.967961 5.804554 1.095434 6.640476 6.489358 7.556030 6.868685 7.629956 4.785262 4.429897 7.071759 7.410192 3.108672 2.605068 3.078072 2.526232 5.669206 5.816505 0.000000 6.534869 9.102721 6.352462 7.436783 7.631777 8.051356 6.053063 4.721382 7.290681 3.503342 6.412857 2.182823 6.624788 7.006746 1.094552 7.365223 7.713048 7.694565 7.866778 7.977114 4.918196 4.838157 7.492482 8.173098 3.768709 3.790265 2.506582 2.502873 6.631742 7.163151 1.768506 0.000000 5.426956 7.423337 5.772045 7.144947 7.524765 8.193124 5.322940 4.230156 6.659551 2.816841 5.284650 2.178702 5.318261 5.793947 1.095417 5.849056 6.288900 7.573804 6.303066 8.118394 4.416993 4.731067 6.771635 7.461475 2.577857 3.158226 2.521654 3.078190 6.286504 6.124992 1.767914 1.768505 0.000000 2.760543 2.863687 5.811746 6.549754 7.569103 8.443217 4.761274 5.227311 5.200927 5.247446 3.426860 6.361105 2.152194 3.850448 6.851923 1.081437 3.396544 7.178736 2.151943 8.586918 4.997180 6.301520 4.691274 5.413857 4.337213 5.701679 6.253147 7.266518 6.620441 4.930347 7.230683 7.769151 6.211793 0.000000 5.624922 2.884380 4.591678 6.864415 7.197069 9.016318 4.684697 5.737321 5.554763 5.525377 3.426744 6.962636 3.856456 2.151390 7.256284 3.397965 1.082461 8.054752 2.153395 8.495348 6.309587 6.523993 5.871015 5.233820 5.026484 5.117099 7.510629 7.563802 5.507551 2.456996 6.982091 8.347711 6.934065 4.295166 0.000000 4.275026 9.058102 4.860981 2.129801 3.234171 2.156216 3.938414 3.833346 2.863361 5.299875 4.985990 5.810955 5.157030 6.228884 7.319621 6.448858 7.345907 1.078886 7.423862 3.161173 3.278429 3.677819 2.520884 3.627940 5.711141 5.964765 5.434867 5.744241 4.534031 6.481706 7.858509 7.842035 7.634042 6.836567 8.291643 0.000000 7.400888 11.024532 4.702349 3.141240 2.103924 2.154040 5.015317 5.020596 4.484117 6.204213 6.511875 6.585825 7.469278 7.199113 7.959940 8.805623 8.572609 3.146567 9.279622 1.079402 5.355425 4.105695 5.193617 4.784025 7.113595 6.239657 6.788427 5.908992 3.763103 6.790306 8.035206 8.405755 8.706548 9.572674 9.188518 4.175647 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025205 0.1623577 0.1433834 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= 558 RedAO= T EigKep= 1.38D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.75D-07 NBFU= 555 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= 570 569 569 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92552812556 -1703.92552812565 -0.000000000098 -1703.92552813 2 1.698346175770e+03 -7.674827998245e+03 2.439716823054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.52D+02 6.97D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 4.16D+01 1.05D+00. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.36D-01 4.37D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.89D-03 3.22D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 5.24D-06 2.83D-04. 99 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.07D-08 1.21D-05. 42 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.63D-11 3.46D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.92D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 699 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.547 -10.280 207.296 -10.038 5.065 287.133 377.625 -13.714 220.997 -11.143 7.075 345.562 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100389.200S Wed Jul 14 14:31:13 2021 2.37735648e-01 -1.68577007e-01 3.95116362e-01 3.54547013e+02 -1.02795388e+01 2.07295879e+02 -1.00380323e+01 5.06541834e+00 2.87133175e+02 -0.0011 0.0009 0.0022 3.2055 7.1957 9.0792 27.2048 38.5572 50.2032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1491 38.5219 50.0618 52.5613 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0.005425 0.0180209 0.4125472 0.1699342 -0.0074666 0.0020204 0.0024599 0.1660463 0.0053347 0.0047358 0.0205777 0.0313056 0.0606946 -0.0235022 0.007119 -0.0403344 0.0525212 -0.033791 -0.0498361 -0.0694929 -0.2091704 -0.2258822 0.0399068 0.0685882 0.067576 0.0359718 -0.0409041 0.0858309 -0.0363932 0.0625262 0.0509502 0.0521055 -0.0462303 -0.0085126 -0.1706995 0.0953558 -0.0309893 0.1203869 0.0217942 0.1817583 0.016194 0.0022992 0.0203405 0.1047318 0.029752 -0.0003302 0.0333793 0.0585505 0.1715952 0.0366033 0.0269746 0.0396974 0.06248 -0.0701705 0.0278702 -0.0622263 0.0411328 0.1922013 0.0351422 -0.0079964 0.0272219 0.1168807 0.0254943 -0.0126746 0.0448089 0.0990085 0.1710896 0.0335339 -0.0178652 0.028612 0.0753299 0.0458648 -0.01706 0.036755 0.0639219 215.1042085|-34.7966597|346.6895768|-5.5118477|9.0907317|287.1822813 0.000003246 -0.000004074 -0.000008314 -0.000002184 0.000014232 0.000013029 -0.000002720 -0.000009286 -0.000005999 -0.000004495 -0.000015447 -0.000006105 0.000013996 -0.000013759 -0.000015412 -0.000002560 0.000020982 -0.000004762 -0.000009678 -0.000009614 -0.000003685 -0.000004226 0.000003855 0.000001578 0.000002891 0.000005749 -0.000000365 -0.000004099 0.000007179 0.000000809 0.000007785 -0.000010497 -0.000004911 -0.000002483 -0.000005308 -0.000007605 -0.000003876 0.000002411 0.000039700 -0.000000018 0.000002095 0.000003057 0.000002685 0.000002440 0.000001652 -0.000001371 0.000015170 -0.000012601 -0.000002278 0.000008183 0.000009377 0.000012264 -0.000003244 0.000021240 0.000008248 -0.000029145 0.000017495 -0.000015033 0.000021052 -0.000023232 -0.000002222 0.000002910 -0.000000140 0.000000587 -0.000002434 -0.000002322 -0.000001963 0.000000512 -0.000003020 0.000003975 0.000000538 0.000001271 0.000001872 -0.000000112 0.000003194 0.000001984 -0.000003383 -0.000000671 0.000000286 0.000002965 -0.000000435 0.000000452 0.000000269 -0.000004600 0.000004408 0.000004177 -0.000015630 0.000001384 -0.000006542 0.000005317 0.000001206 -0.000003770 -0.000002296 -0.000003652 0.000000899 -0.000002907 -0.000000557 0.000000479 0.000003062 -0.000001216 0.000004307 0.000013380 0.000001481 -0.000005763 0.000008108 -0.000004458 0.000005106 -0.000008238 0.000000338 -0.000003131 -0.000009022 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF11/o #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 hexaconazole CONF11 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 35 35 16 14 14 14 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 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 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 2 2 2 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 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 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 578 A 558 A 558 890 578 82 82 1832.8895805480 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444508309 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.370136 0.000000 4.660987 6.622206 0.000000 4.420859 8.224534 2.972811 0.000000 5.604013 8.947138 2.870671 1.361437 0.000000 5.989637 10.337622 4.815112 2.190279 2.253613 0.000000 3.257928 6.116530 1.436334 2.495337 3.050905 4.482374 0.000000 3.280725 6.906857 2.416509 2.925770 3.461740 4.330899 1.547311 0.000000 3.401586 6.784107 2.419498 1.457887 2.454195 3.613859 1.552366 2.570605 0.000000 3.847241 6.644386 3.073852 4.422947 4.782734 5.738119 2.582346 1.529659 3.945196 0.000000 2.796204 4.580324 2.386130 3.812860 4.482927 5.889748 1.537750 2.581508 2.501554 3.003245 0.000000 4.762056 7.911928 4.376470 5.282083 5.569029 6.100914 3.936999 2.544431 5.114446 1.531440 4.495113 0.000000 1.772749 4.015156 3.736919 4.532176 5.468125 6.494490 2.610603 3.215361 3.196096 3.529716 1.404170 4.840847 0.000000 4.054693 4.018657 2.634416 4.784099 5.183842 6.909690 2.533407 3.667533 3.510340 3.759698 1.401579 5.282341 2.379166 0.000000 5.745660 8.087759 5.421474 6.741319 6.967177 7.611815 5.128607 3.912274 6.451647 2.549076 5.389428 1.529938 5.651581 5.927344 0.000000 2.671304 2.721263 4.823993 5.860061 6.768333 7.858957 3.891275 4.525059 4.467555 4.561921 2.453099 5.829823 1.393206 2.769035 6.377492 0.000000 4.542724 2.732590 4.016871 6.059133 6.536266 8.209115 3.838581 4.860052 4.700789 4.742874 2.452641 6.204354 2.774030 1.390232 6.624298 2.414511 0.000000 4.735050 9.161376 4.215912 1.342929 2.206735 1.327252 3.568475 3.556860 2.533639 5.059525 4.834628 5.622362 5.296755 5.954951 7.144958 6.640542 7.183248 0.000000 3.978634 1.762095 4.917830 6.499814 7.211386 8.610707 4.354533 5.192958 5.075397 5.068221 2.818260 6.431045 2.393853 2.389166 6.818580 1.387151 1.387038 7.462211 0.000000 6.371273 10.158242 4.090025 2.100578 1.323306 1.358549 4.165365 4.215653 3.499182 5.531654 5.645744 6.023142 6.513816 6.448751 7.466086 7.860308 7.804268 2.103613 8.413035 0.000000 2.638795 7.070059 3.351695 3.025496 3.879021 4.224803 2.182317 1.090615 2.711612 2.160348 2.980116 2.817208 3.162867 4.270495 4.223123 4.487211 5.336393 3.302940 5.407307 4.451685 0.000000 4.235786 7.920082 2.529555 2.647536 2.854356 3.643154 2.132694 1.094643 2.841430 2.154470 3.476693 2.726769 4.251528 4.435977 4.173485 5.580361 5.722373 3.173554 6.188049 3.410008 1.749254 0.000000 2.669115 6.628221 3.371835 2.053885 3.313502 3.906303 2.200414 2.916549 1.086801 4.261925 2.726298 5.349399 2.909089 3.919297 6.686379 4.145990 4.918600 2.629147 4.993970 4.141035 2.649211 3.370904 0.000000 4.075882 6.640408 2.580652 2.081426 2.734366 4.195258 2.164583 3.494031 1.091079 4.736876 2.747821 6.018212 3.545360 3.391210 7.279863 4.620152 4.501834 3.236539 5.005547 3.892775 3.757488 3.744731 1.773210 0.000000 3.320018 5.766271 3.590981 4.982830 5.528287 6.472866 2.883242 2.162390 4.230789 1.095947 2.732643 2.154560 2.904210 3.467084 2.758128 3.732937 4.190807 5.628319 4.288426 6.359983 2.482928 3.060623 4.356180 4.962313 0.000000 4.655002 6.643958 2.713187 4.735478 4.835636 6.134855 2.750764 2.157330 4.247749 1.095805 3.133823 2.160032 3.963757 3.496598 2.788357 4.883021 4.504358 5.562154 5.096615 5.686164 3.059810 2.539763 4.776495 4.858440 1.756067 0.000000 4.393963 8.141727 4.963290 5.321078 5.809208 5.974743 4.244388 2.755641 5.198114 2.157817 4.783912 1.097266 4.868496 5.772271 2.160276 5.876776 6.653400 5.432747 6.683949 6.142781 2.583462 3.002157 5.226922 6.194826 2.513830 3.062765 0.000000 5.488317 8.775947 4.386912 5.129273 5.192951 5.654304 4.176160 2.777420 5.241968 2.157801 5.032806 1.096954 5.573284 5.791401 2.160600 6.667199 6.850726 5.408808 7.224572 5.486175 3.171362 2.507123 5.612195 6.139110 3.058875 2.500498 1.756106 0.000000 5.186008 7.554917 0.972288 2.515281 2.049631 4.110429 1.961620 2.672374 2.465568 3.547979 3.218587 4.638197 4.498736 3.574018 5.798228 5.669996 4.955969 3.726930 5.840664 3.231858 3.553794 2.386671 3.512857 2.649617 4.245576 3.245337 5.187581 4.430591 0.000000 4.928265 4.863386 2.185683 4.763212 4.873908 6.825958 2.689171 3.865853 3.685247 3.967959 2.137577 5.455515 3.360865 1.079931 6.097910 3.848920 2.130957 6.032419 3.363355 6.165097 4.663064 4.411227 4.346247 3.447453 3.933318 3.448667 6.090311 5.790754 3.072788 0.000000 6.347494 8.109327 5.275355 7.000178 7.054636 7.961425 5.263223 4.241357 6.690167 2.811875 5.505522 2.178529 5.967961 5.804554 1.095434 6.640476 6.489358 7.556030 6.868685 7.629956 4.785262 4.429897 7.071759 7.410192 3.108672 2.605068 3.078072 2.526232 5.669206 5.816505 0.000000 6.534869 9.102721 6.352462 7.436783 7.631777 8.051356 6.053063 4.721382 7.290681 3.503342 6.412857 2.182823 6.624788 7.006746 1.094552 7.365223 7.713048 7.694565 7.866778 7.977114 4.918196 4.838157 7.492482 8.173098 3.768709 3.790265 2.506582 2.502873 6.631742 7.163151 1.768506 0.000000 5.426956 7.423337 5.772045 7.144947 7.524765 8.193124 5.322940 4.230156 6.659551 2.816841 5.284650 2.178702 5.318261 5.793947 1.095417 5.849056 6.288900 7.573804 6.303066 8.118394 4.416993 4.731067 6.771635 7.461475 2.577857 3.158226 2.521654 3.078190 6.286504 6.124992 1.767914 1.768505 0.000000 2.760543 2.863687 5.811746 6.549754 7.569103 8.443217 4.761274 5.227311 5.200927 5.247446 3.426860 6.361105 2.152194 3.850448 6.851923 1.081437 3.396544 7.178736 2.151943 8.586918 4.997180 6.301520 4.691274 5.413857 4.337213 5.701679 6.253147 7.266518 6.620441 4.930347 7.230683 7.769151 6.211793 0.000000 5.624922 2.884380 4.591678 6.864415 7.197069 9.016318 4.684697 5.737321 5.554763 5.525377 3.426744 6.962636 3.856456 2.151390 7.256284 3.397965 1.082461 8.054752 2.153395 8.495348 6.309587 6.523993 5.871015 5.233820 5.026484 5.117099 7.510629 7.563802 5.507551 2.456996 6.982091 8.347711 6.934065 4.295166 0.000000 4.275026 9.058102 4.860981 2.129801 3.234171 2.156216 3.938414 3.833346 2.863361 5.299875 4.985990 5.810955 5.157030 6.228884 7.319621 6.448858 7.345907 1.078886 7.423862 3.161173 3.278429 3.677819 2.520884 3.627940 5.711141 5.964765 5.434867 5.744241 4.534031 6.481706 7.858509 7.842035 7.634042 6.836567 8.291643 0.000000 7.400888 11.024532 4.702349 3.141240 2.103924 2.154040 5.015317 5.020596 4.484117 6.204213 6.511875 6.585825 7.469278 7.199113 7.959940 8.805623 8.572609 3.146567 9.279622 1.079402 5.355425 4.105695 5.193617 4.784025 7.113595 6.239657 6.788427 5.908992 3.763103 6.790306 8.035206 8.405755 8.706548 9.572674 9.188518 4.175647 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025205 0.1623577 0.1433834 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= 558 RedAO= T EigKep= 1.38D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.75D-07 NBFU= 555 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= 570 569 569 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92552812554 -1703.92552813 1 1.698346175693e+03 -7.674827998365e+03 2.439716823251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT1101.300S Wed Jul 14 14:32:30 2021 GINC-DUBNIO PAULAPLA 14-Jul-2021 0 Wavefunction hexaconazole CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9255281 RMSD=4.520e-09 Dipole=-0.2127955,0.2021797,-0.3935668 Quadrupole=5.1237104,-11.9962842,6.8725738,1.0332884,1.1617171,-1.3150542 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.2113484391 0.609698729 -2.3498011142 0 -1.63824007 5.1063406184 0.2158466205 0 0.0324303575 -1.0484330963 1.9994485252 0 -0.8390578499 -3.0766420617 0.0083480762 0 -0.593064349 -3.7272197308 1.1787097687 0 -0.2646127906 -5.1093761678 -0.5707279988 0 -0.0388632253 -0.7855651496 0.5891748826 0 1.3373305753 -1.1217135997 -0.0331313169 0 -1.1764745909 -1.6584079442 -0.0056570457 0 2.446302414 -0.133041634 0.3309629149 0 -0.4397517051 0.6910738364 0.4358708959 0 3.8264622293 -0.6043162443 -0.136335445 0 -0.5429769038 1.375580156 -0.7858038104 0 -0.7304253965 1.4388405399 1.5851222994 0 4.9361387285 0.3958310334 0.1938665342 0 -0.9086499491 2.7176375094 -0.8644631377 0 -1.0955819636 2.7795666544 1.5420043928 0 -0.6309145249 -3.9152782201 -1.0196719133 0 -1.1803260913 3.4072839691 0.3080414224 0 -0.252118286 -4.9412113522 0.7773147022 0 1.254909508 -1.2053834351 -1.1174042618 0 1.6071007836 -2.1173490126 0.3331711344 0 -1.3862111343 -1.3970349877 -1.0394997358 0 -2.079007809 -1.5089108858 0.5889325777 0 2.2323996087 0.8450381999 -0.1148001592 0 2.4591000347 0.0159219896 1.4165206455 0 3.8009896514 -0.7794946952 -1.2192284432 0 4.0541979662 -1.5720558699 0.3272649969 0 0.0255416473 -2.0134944565 2.1175711443 0 -0.6624946434 0.9504803165 2.5459249474 0 5.0003713401 0.5707340174 1.2733385431 0 5.9131771786 0.0362140393 -0.1439433581 0 4.7519041961 1.3622403516 -0.2878473635 0 -0.9760916739 3.2097793293 -1.8250644296 0 -1.3080213732 3.3194492589 2.4558521842 0 -0.7577593415 -3.6196143227 -2.0494723205 0 0.0073292186 -5.7215465491 1.4765096542 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF11/o #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 hexaconazole CONF11 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 35 35 16 14 14 14 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 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 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 2 2 2 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 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 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 578 A 558 A 558 890 578 82 82 1832.8895805480 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444508309 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.370136 0.000000 4.660987 6.622206 0.000000 4.420859 8.224534 2.972811 0.000000 5.604013 8.947138 2.870671 1.361437 0.000000 5.989637 10.337622 4.815112 2.190279 2.253613 0.000000 3.257928 6.116530 1.436334 2.495337 3.050905 4.482374 0.000000 3.280725 6.906857 2.416509 2.925770 3.461740 4.330899 1.547311 0.000000 3.401586 6.784107 2.419498 1.457887 2.454195 3.613859 1.552366 2.570605 0.000000 3.847241 6.644386 3.073852 4.422947 4.782734 5.738119 2.582346 1.529659 3.945196 0.000000 2.796204 4.580324 2.386130 3.812860 4.482927 5.889748 1.537750 2.581508 2.501554 3.003245 0.000000 4.762056 7.911928 4.376470 5.282083 5.569029 6.100914 3.936999 2.544431 5.114446 1.531440 4.495113 0.000000 1.772749 4.015156 3.736919 4.532176 5.468125 6.494490 2.610603 3.215361 3.196096 3.529716 1.404170 4.840847 0.000000 4.054693 4.018657 2.634416 4.784099 5.183842 6.909690 2.533407 3.667533 3.510340 3.759698 1.401579 5.282341 2.379166 0.000000 5.745660 8.087759 5.421474 6.741319 6.967177 7.611815 5.128607 3.912274 6.451647 2.549076 5.389428 1.529938 5.651581 5.927344 0.000000 2.671304 2.721263 4.823993 5.860061 6.768333 7.858957 3.891275 4.525059 4.467555 4.561921 2.453099 5.829823 1.393206 2.769035 6.377492 0.000000 4.542724 2.732590 4.016871 6.059133 6.536266 8.209115 3.838581 4.860052 4.700789 4.742874 2.452641 6.204354 2.774030 1.390232 6.624298 2.414511 0.000000 4.735050 9.161376 4.215912 1.342929 2.206735 1.327252 3.568475 3.556860 2.533639 5.059525 4.834628 5.622362 5.296755 5.954951 7.144958 6.640542 7.183248 0.000000 3.978634 1.762095 4.917830 6.499814 7.211386 8.610707 4.354533 5.192958 5.075397 5.068221 2.818260 6.431045 2.393853 2.389166 6.818580 1.387151 1.387038 7.462211 0.000000 6.371273 10.158242 4.090025 2.100578 1.323306 1.358549 4.165365 4.215653 3.499182 5.531654 5.645744 6.023142 6.513816 6.448751 7.466086 7.860308 7.804268 2.103613 8.413035 0.000000 2.638795 7.070059 3.351695 3.025496 3.879021 4.224803 2.182317 1.090615 2.711612 2.160348 2.980116 2.817208 3.162867 4.270495 4.223123 4.487211 5.336393 3.302940 5.407307 4.451685 0.000000 4.235786 7.920082 2.529555 2.647536 2.854356 3.643154 2.132694 1.094643 2.841430 2.154470 3.476693 2.726769 4.251528 4.435977 4.173485 5.580361 5.722373 3.173554 6.188049 3.410008 1.749254 0.000000 2.669115 6.628221 3.371835 2.053885 3.313502 3.906303 2.200414 2.916549 1.086801 4.261925 2.726298 5.349399 2.909089 3.919297 6.686379 4.145990 4.918600 2.629147 4.993970 4.141035 2.649211 3.370904 0.000000 4.075882 6.640408 2.580652 2.081426 2.734366 4.195258 2.164583 3.494031 1.091079 4.736876 2.747821 6.018212 3.545360 3.391210 7.279863 4.620152 4.501834 3.236539 5.005547 3.892775 3.757488 3.744731 1.773210 0.000000 3.320018 5.766271 3.590981 4.982830 5.528287 6.472866 2.883242 2.162390 4.230789 1.095947 2.732643 2.154560 2.904210 3.467084 2.758128 3.732937 4.190807 5.628319 4.288426 6.359983 2.482928 3.060623 4.356180 4.962313 0.000000 4.655002 6.643958 2.713187 4.735478 4.835636 6.134855 2.750764 2.157330 4.247749 1.095805 3.133823 2.160032 3.963757 3.496598 2.788357 4.883021 4.504358 5.562154 5.096615 5.686164 3.059810 2.539763 4.776495 4.858440 1.756067 0.000000 4.393963 8.141727 4.963290 5.321078 5.809208 5.974743 4.244388 2.755641 5.198114 2.157817 4.783912 1.097266 4.868496 5.772271 2.160276 5.876776 6.653400 5.432747 6.683949 6.142781 2.583462 3.002157 5.226922 6.194826 2.513830 3.062765 0.000000 5.488317 8.775947 4.386912 5.129273 5.192951 5.654304 4.176160 2.777420 5.241968 2.157801 5.032806 1.096954 5.573284 5.791401 2.160600 6.667199 6.850726 5.408808 7.224572 5.486175 3.171362 2.507123 5.612195 6.139110 3.058875 2.500498 1.756106 0.000000 5.186008 7.554917 0.972288 2.515281 2.049631 4.110429 1.961620 2.672374 2.465568 3.547979 3.218587 4.638197 4.498736 3.574018 5.798228 5.669996 4.955969 3.726930 5.840664 3.231858 3.553794 2.386671 3.512857 2.649617 4.245576 3.245337 5.187581 4.430591 0.000000 4.928265 4.863386 2.185683 4.763212 4.873908 6.825958 2.689171 3.865853 3.685247 3.967959 2.137577 5.455515 3.360865 1.079931 6.097910 3.848920 2.130957 6.032419 3.363355 6.165097 4.663064 4.411227 4.346247 3.447453 3.933318 3.448667 6.090311 5.790754 3.072788 0.000000 6.347494 8.109327 5.275355 7.000178 7.054636 7.961425 5.263223 4.241357 6.690167 2.811875 5.505522 2.178529 5.967961 5.804554 1.095434 6.640476 6.489358 7.556030 6.868685 7.629956 4.785262 4.429897 7.071759 7.410192 3.108672 2.605068 3.078072 2.526232 5.669206 5.816505 0.000000 6.534869 9.102721 6.352462 7.436783 7.631777 8.051356 6.053063 4.721382 7.290681 3.503342 6.412857 2.182823 6.624788 7.006746 1.094552 7.365223 7.713048 7.694565 7.866778 7.977114 4.918196 4.838157 7.492482 8.173098 3.768709 3.790265 2.506582 2.502873 6.631742 7.163151 1.768506 0.000000 5.426956 7.423337 5.772045 7.144947 7.524765 8.193124 5.322940 4.230156 6.659551 2.816841 5.284650 2.178702 5.318261 5.793947 1.095417 5.849056 6.288900 7.573804 6.303066 8.118394 4.416993 4.731067 6.771635 7.461475 2.577857 3.158226 2.521654 3.078190 6.286504 6.124992 1.767914 1.768505 0.000000 2.760543 2.863687 5.811746 6.549754 7.569103 8.443217 4.761274 5.227311 5.200927 5.247446 3.426860 6.361105 2.152194 3.850448 6.851923 1.081437 3.396544 7.178736 2.151943 8.586918 4.997180 6.301520 4.691274 5.413857 4.337213 5.701679 6.253147 7.266518 6.620441 4.930347 7.230683 7.769151 6.211793 0.000000 5.624922 2.884380 4.591678 6.864415 7.197069 9.016318 4.684697 5.737321 5.554763 5.525377 3.426744 6.962636 3.856456 2.151390 7.256284 3.397965 1.082461 8.054752 2.153395 8.495348 6.309587 6.523993 5.871015 5.233820 5.026484 5.117099 7.510629 7.563802 5.507551 2.456996 6.982091 8.347711 6.934065 4.295166 0.000000 4.275026 9.058102 4.860981 2.129801 3.234171 2.156216 3.938414 3.833346 2.863361 5.299875 4.985990 5.810955 5.157030 6.228884 7.319621 6.448858 7.345907 1.078886 7.423862 3.161173 3.278429 3.677819 2.520884 3.627940 5.711141 5.964765 5.434867 5.744241 4.534031 6.481706 7.858509 7.842035 7.634042 6.836567 8.291643 0.000000 7.400888 11.024532 4.702349 3.141240 2.103924 2.154040 5.015317 5.020596 4.484117 6.204213 6.511875 6.585825 7.469278 7.199113 7.959940 8.805623 8.572609 3.146567 9.279622 1.079402 5.355425 4.105695 5.193617 4.784025 7.113595 6.239657 6.788427 5.908992 3.763103 6.790306 8.035206 8.405755 8.706548 9.572674 9.188518 4.175647 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025205 0.1623577 0.1433834 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= 558 RedAO= T EigKep= 1.38D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.75D-07 NBFU= 555 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= 570 569 569 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92552812555 -1703.92552812553 0.000000000018 -1703.92552813 2 1.698346175722e+03 -7.674827998064e+03 2.439716822921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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 5.0127 247.34 0.0059 0.000 81 83 0.36907 81 84 -0.18383 82 83 0.26176 82 84 0.50232 -1703.74131347 2 Singlet-A 5.4534 227.35 0.1702 0.000 81 83 -0.12032 81 84 -0.22173 82 83 0.57507 82 84 -0.29401 3 Singlet-A 5.6445 219.65 0.0004 0.000 82 85 0.28597 82 86 0.62501 4 Singlet-A 5.8998 210.15 0.3469 0.000 79 84 0.16257 80 84 -0.28872 81 83 0.34541 81 84 0.10026 82 84 -0.24068 82 85 0.38605 82 86 -0.18373 5 Singlet-A 5.9483 208.44 0.0180 0.000 79 83 0.15574 80 83 -0.30497 81 84 -0.29483 81 85 0.20934 81 86 0.46050 6 Singlet-A 5.9588 208.07 0.0178 0.000 79 83 -0.18905 80 83 0.37575 81 84 0.28398 81 85 0.16414 81 86 0.41647 7 Singlet-A 5.9824 207.25 0.0937 0.000 79 84 -0.16717 80 84 0.33084 81 83 -0.21174 82 84 0.13293 82 85 0.48400 82 86 -0.19892 8 Singlet-A 6.1588 201.31 0.2502 0.000 79 84 -0.14527 80 83 0.40816 80 84 0.16742 81 83 0.18011 81 84 -0.39843 81 85 0.10251 82 83 -0.20246 82 84 -0.11006 9 Singlet-A 6.2067 199.76 0.4228 0.000 79 83 0.15247 79 84 -0.10240 80 83 -0.13250 80 84 0.41206 81 83 0.34830 81 84 0.21479 82 83 0.11954 82 84 -0.19976 82 85 -0.10613 10 Singlet-A 6.2693 197.76 0.0246 0.000 79 83 0.58956 79 84 -0.16011 80 83 0.21932 80 84 -0.14926 PT47182.700S Wed Jul 14 15:21:49 2021 GINC-DUBNIO PAULAPLA 14-Jul-2021 0 Electronic spectrum hexaconazole CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9255281 RMSD=3.052e-10 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.2113484391 0.609698729 -2.3498011142 0 -1.63824007 5.1063406184 0.2158466205 0 0.0324303575 -1.0484330963 1.9994485252 0 -0.8390578499 -3.0766420617 0.0083480762 0 -0.593064349 -3.7272197308 1.1787097687 0 -0.2646127906 -5.1093761678 -0.5707279988 0 -0.0388632253 -0.7855651496 0.5891748826 0 1.3373305753 -1.1217135997 -0.0331313169 0 -1.1764745909 -1.6584079442 -0.0056570457 0 2.446302414 -0.133041634 0.3309629149 0 -0.4397517051 0.6910738364 0.4358708959 0 3.8264622293 -0.6043162443 -0.136335445 0 -0.5429769038 1.375580156 -0.7858038104 0 -0.7304253965 1.4388405399 1.5851222994 0 4.9361387285 0.3958310334 0.1938665342 0 -0.9086499491 2.7176375094 -0.8644631377 0 -1.0955819636 2.7795666544 1.5420043928 0 -0.6309145249 -3.9152782201 -1.0196719133 0 -1.1803260913 3.4072839691 0.3080414224 0 -0.252118286 -4.9412113522 0.7773147022 0 1.254909508 -1.2053834351 -1.1174042618 0 1.6071007836 -2.1173490126 0.3331711344 0 -1.3862111343 -1.3970349877 -1.0394997358 0 -2.079007809 -1.5089108858 0.5889325777 0 2.2323996087 0.8450381999 -0.1148001592 0 2.4591000347 0.0159219896 1.4165206455 0 3.8009896514 -0.7794946952 -1.2192284432 0 4.0541979662 -1.5720558699 0.3272649969 0 0.0255416473 -2.0134944565 2.1175711443 0 -0.6624946434 0.9504803165 2.5459249474 0 5.0003713401 0.5707340174 1.2733385431 0 5.9131771786 0.0362140393 -0.1439433581 0 4.7519041961 1.3622403516 -0.2878473635 0 -0.9760916739 3.2097793293 -1.8250644296 0 -1.3080213732 3.3194492589 2.4558521842 0 -0.7577593415 -3.6196143227 -2.0494723205 0 0.0073292186 -5.7215465491 1.4765096542 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/octanol/CONF11/o #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 hexaconazole CONF11 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 35 35 16 14 14 14 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 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 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 2 2 2 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 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 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 1069 A 949 A 949 1381 1069 82 82 1832.8895805480 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0444508309 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.370136 0.000000 4.660987 6.622206 0.000000 4.420859 8.224534 2.972811 0.000000 5.604013 8.947138 2.870671 1.361437 0.000000 5.989637 10.337622 4.815112 2.190279 2.253613 0.000000 3.257928 6.116530 1.436334 2.495337 3.050905 4.482374 0.000000 3.280725 6.906857 2.416509 2.925770 3.461740 4.330899 1.547311 0.000000 3.401586 6.784107 2.419498 1.457887 2.454195 3.613859 1.552366 2.570605 0.000000 3.847241 6.644386 3.073852 4.422947 4.782734 5.738119 2.582346 1.529659 3.945196 0.000000 2.796204 4.580324 2.386130 3.812860 4.482927 5.889748 1.537750 2.581508 2.501554 3.003245 0.000000 4.762056 7.911928 4.376470 5.282083 5.569029 6.100914 3.936999 2.544431 5.114446 1.531440 4.495113 0.000000 1.772749 4.015156 3.736919 4.532176 5.468125 6.494490 2.610603 3.215361 3.196096 3.529716 1.404170 4.840847 0.000000 4.054693 4.018657 2.634416 4.784099 5.183842 6.909690 2.533407 3.667533 3.510340 3.759698 1.401579 5.282341 2.379166 0.000000 5.745660 8.087759 5.421474 6.741319 6.967177 7.611815 5.128607 3.912274 6.451647 2.549076 5.389428 1.529938 5.651581 5.927344 0.000000 2.671304 2.721263 4.823993 5.860061 6.768333 7.858957 3.891275 4.525059 4.467555 4.561921 2.453099 5.829823 1.393206 2.769035 6.377492 0.000000 4.542724 2.732590 4.016871 6.059133 6.536266 8.209115 3.838581 4.860052 4.700789 4.742874 2.452641 6.204354 2.774030 1.390232 6.624298 2.414511 0.000000 4.735050 9.161376 4.215912 1.342929 2.206735 1.327252 3.568475 3.556860 2.533639 5.059525 4.834628 5.622362 5.296755 5.954951 7.144958 6.640542 7.183248 0.000000 3.978634 1.762095 4.917830 6.499814 7.211386 8.610707 4.354533 5.192958 5.075397 5.068221 2.818260 6.431045 2.393853 2.389166 6.818580 1.387151 1.387038 7.462211 0.000000 6.371273 10.158242 4.090025 2.100578 1.323306 1.358549 4.165365 4.215653 3.499182 5.531654 5.645744 6.023142 6.513816 6.448751 7.466086 7.860308 7.804268 2.103613 8.413035 0.000000 2.638795 7.070059 3.351695 3.025496 3.879021 4.224803 2.182317 1.090615 2.711612 2.160348 2.980116 2.817208 3.162867 4.270495 4.223123 4.487211 5.336393 3.302940 5.407307 4.451685 0.000000 4.235786 7.920082 2.529555 2.647536 2.854356 3.643154 2.132694 1.094643 2.841430 2.154470 3.476693 2.726769 4.251528 4.435977 4.173485 5.580361 5.722373 3.173554 6.188049 3.410008 1.749254 0.000000 2.669115 6.628221 3.371835 2.053885 3.313502 3.906303 2.200414 2.916549 1.086801 4.261925 2.726298 5.349399 2.909089 3.919297 6.686379 4.145990 4.918600 2.629147 4.993970 4.141035 2.649211 3.370904 0.000000 4.075882 6.640408 2.580652 2.081426 2.734366 4.195258 2.164583 3.494031 1.091079 4.736876 2.747821 6.018212 3.545360 3.391210 7.279863 4.620152 4.501834 3.236539 5.005547 3.892775 3.757488 3.744731 1.773210 0.000000 3.320018 5.766271 3.590981 4.982830 5.528287 6.472866 2.883242 2.162390 4.230789 1.095947 2.732643 2.154560 2.904210 3.467084 2.758128 3.732937 4.190807 5.628319 4.288426 6.359983 2.482928 3.060623 4.356180 4.962313 0.000000 4.655002 6.643958 2.713187 4.735478 4.835636 6.134855 2.750764 2.157330 4.247749 1.095805 3.133823 2.160032 3.963757 3.496598 2.788357 4.883021 4.504358 5.562154 5.096615 5.686164 3.059810 2.539763 4.776495 4.858440 1.756067 0.000000 4.393963 8.141727 4.963290 5.321078 5.809208 5.974743 4.244388 2.755641 5.198114 2.157817 4.783912 1.097266 4.868496 5.772271 2.160276 5.876776 6.653400 5.432747 6.683949 6.142781 2.583462 3.002157 5.226922 6.194826 2.513830 3.062765 0.000000 5.488317 8.775947 4.386912 5.129273 5.192951 5.654304 4.176160 2.777420 5.241968 2.157801 5.032806 1.096954 5.573284 5.791401 2.160600 6.667199 6.850726 5.408808 7.224572 5.486175 3.171362 2.507123 5.612195 6.139110 3.058875 2.500498 1.756106 0.000000 5.186008 7.554917 0.972288 2.515281 2.049631 4.110429 1.961620 2.672374 2.465568 3.547979 3.218587 4.638197 4.498736 3.574018 5.798228 5.669996 4.955969 3.726930 5.840664 3.231858 3.553794 2.386671 3.512857 2.649617 4.245576 3.245337 5.187581 4.430591 0.000000 4.928265 4.863386 2.185683 4.763212 4.873908 6.825958 2.689171 3.865853 3.685247 3.967959 2.137577 5.455515 3.360865 1.079931 6.097910 3.848920 2.130957 6.032419 3.363355 6.165097 4.663064 4.411227 4.346247 3.447453 3.933318 3.448667 6.090311 5.790754 3.072788 0.000000 6.347494 8.109327 5.275355 7.000178 7.054636 7.961425 5.263223 4.241357 6.690167 2.811875 5.505522 2.178529 5.967961 5.804554 1.095434 6.640476 6.489358 7.556030 6.868685 7.629956 4.785262 4.429897 7.071759 7.410192 3.108672 2.605068 3.078072 2.526232 5.669206 5.816505 0.000000 6.534869 9.102721 6.352462 7.436783 7.631777 8.051356 6.053063 4.721382 7.290681 3.503342 6.412857 2.182823 6.624788 7.006746 1.094552 7.365223 7.713048 7.694565 7.866778 7.977114 4.918196 4.838157 7.492482 8.173098 3.768709 3.790265 2.506582 2.502873 6.631742 7.163151 1.768506 0.000000 5.426956 7.423337 5.772045 7.144947 7.524765 8.193124 5.322940 4.230156 6.659551 2.816841 5.284650 2.178702 5.318261 5.793947 1.095417 5.849056 6.288900 7.573804 6.303066 8.118394 4.416993 4.731067 6.771635 7.461475 2.577857 3.158226 2.521654 3.078190 6.286504 6.124992 1.767914 1.768505 0.000000 2.760543 2.863687 5.811746 6.549754 7.569103 8.443217 4.761274 5.227311 5.200927 5.247446 3.426860 6.361105 2.152194 3.850448 6.851923 1.081437 3.396544 7.178736 2.151943 8.586918 4.997180 6.301520 4.691274 5.413857 4.337213 5.701679 6.253147 7.266518 6.620441 4.930347 7.230683 7.769151 6.211793 0.000000 5.624922 2.884380 4.591678 6.864415 7.197069 9.016318 4.684697 5.737321 5.554763 5.525377 3.426744 6.962636 3.856456 2.151390 7.256284 3.397965 1.082461 8.054752 2.153395 8.495348 6.309587 6.523993 5.871015 5.233820 5.026484 5.117099 7.510629 7.563802 5.507551 2.456996 6.982091 8.347711 6.934065 4.295166 0.000000 4.275026 9.058102 4.860981 2.129801 3.234171 2.156216 3.938414 3.833346 2.863361 5.299875 4.985990 5.810955 5.157030 6.228884 7.319621 6.448858 7.345907 1.078886 7.423862 3.161173 3.278429 3.677819 2.520884 3.627940 5.711141 5.964765 5.434867 5.744241 4.534031 6.481706 7.858509 7.842035 7.634042 6.836567 8.291643 0.000000 7.400888 11.024532 4.702349 3.141240 2.103924 2.154040 5.015317 5.020596 4.484117 6.204213 6.511875 6.585825 7.469278 7.199113 7.959940 8.805623 8.572609 3.146567 9.279622 1.079402 5.355425 4.105695 5.193617 4.784025 7.113595 6.239657 6.788427 5.908992 3.763103 6.790306 8.035206 8.405755 8.706548 9.572674 9.188518 4.175647 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025205 0.1623577 0.1433834 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= 949 RedAO= T EigKep= 1.03D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 6.99D-07 NBFU= 945 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= 1043 1043 1043 1043 1043 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.93025362064 -1703.98646095267 -0.056207332028 -1703.98636473323 0.000096219443 -1703.98682584489 -0.000461111662 -1703.98686457236 -0.000038727469 -1703.98686790998 -0.000003337618 -1703.98686846425 -0.000000554269 -1703.98686849043 -0.000000026184 -1703.98686849585 -0.000000005413 -1703.98686849611 -0.000000000262 -1703.98686849624 -0.000000000133 -1703.98686849626 -0.000000000017 -1703.98686850 12 1.698076202848e+03 -7.674974417114e+03 2.440071874475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT40256S Wed Jul 14 16:03:53 2021 GINC-DUBNIO PAULAPLA 14-Jul-2021 0 Single Point hexaconazole CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9868685 RMSD=6.418e-09 Dipole=-0.2202045,0.1902178,-0.3731462 Quadrupole=5.0920038,-11.9651169,6.873113,1.1018237,1.147009,-1.2742065 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.2113484391 0.609698729 -2.3498011142 0 -1.63824007 5.1063406184 0.2158466205 0 0.0324303575 -1.0484330963 1.9994485252 0 -0.8390578499 -3.0766420617 0.0083480762 0 -0.593064349 -3.7272197308 1.1787097687 0 -0.2646127906 -5.1093761678 -0.5707279988 0 -0.0388632253 -0.7855651496 0.5891748826 0 1.3373305753 -1.1217135997 -0.0331313169 0 -1.1764745909 -1.6584079442 -0.0056570457 0 2.446302414 -0.133041634 0.3309629149 0 -0.4397517051 0.6910738364 0.4358708959 0 3.8264622293 -0.6043162443 -0.136335445 0 -0.5429769038 1.375580156 -0.7858038104 0 -0.7304253965 1.4388405399 1.5851222994 0 4.9361387285 0.3958310334 0.1938665342 0 -0.9086499491 2.7176375094 -0.8644631377 0 -1.0955819636 2.7795666544 1.5420043928 0 -0.6309145249 -3.9152782201 -1.0196719133 0 -1.1803260913 3.4072839691 0.3080414224 0 -0.252118286 -4.9412113522 0.7773147022 0 1.254909508 -1.2053834351 -1.1174042618 0 1.6071007836 -2.1173490126 0.3331711344 0 -1.3862111343 -1.3970349877 -1.0394997358 0 -2.079007809 -1.5089108858 0.5889325777 0 2.2323996087 0.8450381999 -0.1148001592 0 2.4591000347 0.0159219896 1.4165206455 0 3.8009896514 -0.7794946952 -1.2192284432 0 4.0541979662 -1.5720558699 0.3272649969 0 0.0255416473 -2.0134944565 2.1175711443 0 -0.6624946434 0.9504803165 2.5459249474 0 5.0003713401 0.5707340174 1.2733385431 0 5.9131771786 0.0362140393 -0.1439433581 0 4.7519041961 1.3622403516 -0.2878473635 0 -0.9760916739 3.2097793293 -1.8250644296 0 -1.3080213732 3.3194492589 2.4558521842 0 -0.7577593415 -3.6196143227 -2.0494723205 0 0.0073292186 -5.7215465491 1.4765096542