Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF24 octanol EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 82 82 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22ClN3O)] C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 285.6436999999998 0 1 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614634/Gau-42081.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614634/" chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF24/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 tebuconazole CONF24 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7359 1.4093 0.9673 1.3368 1.4477 1.3324 1.3116 1.314 1.3439 1.5647 1.5555 1.5445 1.5315 1.5342 1.5336 1.5332 1.0905 1.0935 1.0895 1.0881 1.0919 1.0915 1.0909 1.0913 1.0918 1.09 1.0904 1.0921 1.0893 1.5056 1.0937 1.0911 1.3926 1.3909 1.0788 1.3864 1.084 1.3868 1.0834 1.0788 1.3853 1.0819 1.3851 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.4813 120.8785 109.5172 129.6033 103.0076 102.7951 105.9746 111.9763 108.8998 111.2442 109.605 109.0713 111.447 111.2355 109.8719 108.1913 108.5281 107.4383 116.842 110.3082 109.455 107.1772 108.0011 104.2968 112.5562 107.3481 106.7082 110.9081 111.2607 107.812 109.7706 112.8278 112.888 106.5423 106.7972 107.6466 113.03 109.6341 112.1214 106.37 108.0077 107.3671 112.9725 109.518 112.322 106.7613 107.4727 107.502 114.4744 106.6492 111.9887 108.2463 109.7022 105.2515 120.4456 121.7293 117.8191 110.21 122.9884 126.7991 121.6194 119.9409 118.4397 121.5898 119.8571 118.553 114.4697 121.9134 123.6169 119.0602 120.2435 120.6962 119.1162 120.2012 120.6814 119.5887 119.627 120.7838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 158.3891 -80.1477 40.5552 -179.6596 0.0027 63.375 -58.9418 -174.3058 -116.2119 121.4713 6.1073 0.1465 179.6086 179.7703 -0.7675 -0.1524 179.9565 -0.2224 -179.659 0.2374 -179.8736 177.0535 -62.1157 56.7212 55.1207 175.9515 -65.2117 -65.5838 55.247 174.0838 19.5318 -103.1659 142.6305 137.9104 15.2127 -98.9908 -101.0716 136.2307 22.0271 -66.3321 53.9536 173.9545 178.1533 -61.561 58.4399 56.1398 176.4255 -63.5737 -178.0533 63.2893 -59.0357 59.3505 -59.3069 178.3681 -56.9335 -175.5909 62.0841 -67.5156 174.0074 54.856 55.2096 -63.2674 177.5811 172.1989 53.7218 -65.4296 62.9183 -178.2272 -58.8563 -59.1668 59.6877 179.0586 -175.9356 -57.0811 62.2898 -73.3632 166.9546 52.3181 50.9399 -68.7423 176.6212 162.7926 43.1103 -71.5262 -62.3142 118.5996 56.4711 -122.6151 170.8181 -8.268 179.7996 -0.2697 -1.0792 178.8515 179.934 -0.0055 0.8248 -179.1148 0.391 -179.7222 -179.5407 0.3461 0.1103 179.7091 -179.9494 -0.3506 -179.6755 0.5882 0.4382 -179.2981 179.4301 -0.8337 -0.1667 179.5696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 949 623 1884.5809369313 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 602 RedAO= T EigKep= 1.08D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 9.08D-07 NBFU= 601 Berny optimization. local minimum Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00324 0.00337 0.00353 0.00482 0.00621 0.00713 0.01192 0.01227 0.01518 0.01656 0.01858 0.02213 0.02234 0.02238 0.02257 0.02273 0.02276 0.02280 0.02284 0.02635 0.02639 0.02793 0.03337 0.04128 0.04443 0.04491 0.04731 0.04865 0.05016 0.05193 0.05237 0.05273 0.05311 0.05365 0.05443 0.05628 0.05649 0.05660 0.05791 0.07106 0.08650 0.09122 0.09674 0.09774 0.12911 0.13001 0.13254 0.14411 0.14835 0.15377 0.15889 0.15932 0.15967 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16019 0.16050 0.16070 0.16161 0.16251 0.17097 0.19341 0.21110 0.22015 0.22058 0.23246 0.23420 0.24257 0.24660 0.25011 0.25978 0.26626 0.26760 0.28829 0.28970 0.29083 0.29260 0.29580 0.31658 0.31871 0.33648 0.34351 0.34447 0.34567 0.34596 0.34611 0.34678 0.34692 0.34758 0.34806 0.34830 0.34878 0.34994 0.35082 0.35482 0.35557 0.35689 0.35766 0.35787 0.36083 0.36148 0.36443 0.38982 0.42118 0.43105 0.43501 0.47006 0.47498 0.48066 0.49198 0.49586 0.50067 0.53111 0.54180 0.57077 0.60527 0.63537 -5.94651121e-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 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34736 2.71581 1.83127 2.57273 2.76011 2.53697 2.50258 2.51041 2.56703 2.98310 2.94655 2.93005 2.91322 2.91612 2.91615 2.91647 2.05842 2.06656 2.05599 2.05660 2.06755 2.06650 2.06410 2.06603 2.06715 2.06413 2.06394 2.06755 2.06192 2.86154 2.07074 2.05909 2.64469 2.64147 2.03855 2.63263 2.05028 2.63428 2.05014 2.03969 2.62811 2.04681 2.62627 2.04679 1.90180 2.10755 1.90891 2.26592 1.79697 1.79891 1.84574 1.94809 1.88731 1.94070 1.91785 1.92208 1.94507 1.93747 1.91065 1.89216 1.89808 1.87879 2.05232 1.90981 1.88473 1.87353 1.88970 1.84286 1.97131 1.86392 1.86250 1.92092 1.93807 1.90415 1.90509 1.96180 1.96344 1.86943 1.87237 1.88733 1.96153 1.91072 1.94391 1.86732 1.89429 1.88292 1.96545 1.90735 1.94396 1.87546 1.88226 1.88651 2.00904 1.86109 1.94885 1.88682 1.90094 1.84893 2.10871 2.11405 2.06032 1.92433 2.14402 2.21482 2.12012 2.09180 2.07127 2.12115 2.08748 2.07450 1.99566 2.12765 2.15988 2.07375 2.10607 2.10337 2.07314 2.10575 2.10429 2.08211 2.08325 2.11782 2.81495 -1.35545 0.76135 -3.10507 -0.00262 1.18948 -0.92452 -2.95927 -1.90402 2.26517 0.23041 0.00449 3.14125 3.10227 -0.04415 -0.00004 -3.14053 -0.00420 -3.14072 0.00263 -3.14009 3.01464 -1.15749 0.91421 0.89707 3.00813 -1.20336 -1.23554 0.87552 2.94722 0.51641 -1.62595 2.65952 2.57296 0.43060 -1.56711 -1.58007 2.56075 0.56304 -1.17103 0.91032 3.02064 3.10543 -1.09641 1.01391 0.96180 3.04315 -1.12971 3.09253 1.02102 -1.11444 0.95519 -1.11632 3.03140 -1.08285 3.12883 0.99336 -1.24837 2.96237 0.88153 0.89359 -1.17885 3.02349 2.94400 0.87156 -1.20928 1.01473 3.09760 -1.10242 -1.11414 0.96874 3.05189 3.12247 -1.07784 1.00532 -1.30472 2.88613 0.87420 0.85601 -1.23632 3.03493 2.83788 0.74555 -1.26639 -1.04173 2.11529 1.03636 -2.08981 3.03775 -0.08842 -3.13841 0.00376 -0.01178 3.13038 3.13670 -0.01629 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0.00006 0.00024 0.00001 0.00018 0.00005 0.00004 -0.00003 -0.00004 -0.00004 0.00005 -0.00021 -0.00012 -0.00020 -0.00008 -0.00019 -0.00007 0.00019 0.00008 0.00010 -0.00001 0.00011 0.00006 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00005 -0.00008 -0.00009 0.00001 0.00005 0.00005 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 0.00006 0.00002 0.00001 0.00004 -0.00000 0.00002 -0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00004 -0.00001 -0.00006 0.00009 0.00004 -0.00011 -0.00004 0.00007 -0.00010 0.00004 -0.00003 0.00006 0.00003 0.00000 0.00008 -0.00003 0.00006 -0.00007 -0.00003 -0.00001 -0.00002 0.00005 0.00007 -0.00005 -0.00002 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00005 0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00002 -0.00000 -0.00004 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00005 -0.00017 0.00001 -0.00005 0.00001 0.00015 0.00019 0.00016 0.00007 0.00011 0.00008 0.00001 -0.00005 0.00008 0.00002 -0.00003 -0.00005 -0.00003 0.00004 0.00004 0.00005 0.00012 0.00016 0.00017 0.00011 0.00015 0.00016 0.00012 0.00015 0.00016 0.00021 0.00028 0.00027 0.00013 0.00019 0.00018 0.00006 0.00012 0.00012 -0.00038 -0.00037 -0.00045 -0.00031 -0.00030 -0.00038 -0.00020 -0.00019 -0.00026 -0.00018 -0.00019 -0.00019 -0.00020 -0.00022 -0.00021 -0.00026 -0.00028 -0.00027 -0.00009 -0.00008 -0.00007 -0.00014 -0.00014 -0.00012 -0.00007 -0.00007 -0.00005 0.00017 0.00011 0.00012 0.00029 0.00023 0.00024 0.00020 0.00014 0.00015 0.00021 0.00022 0.00021 0.00017 0.00018 0.00017 0.00011 0.00012 0.00010 0.00027 0.00002 0.00024 -0.00001 0.00025 -0.00000 -0.00014 -0.00010 0.00010 0.00014 0.00011 0.00011 -0.00013 -0.00013 -0.00002 -0.00001 -0.00005 -0.00005 0.00007 0.00003 0.00007 0.00003 0.00004 -0.00005 0.00003 -0.00005 -0.00007 0.00002 -0.00003 0.00006 3.34747 2.71587 1.83126 2.57275 2.76011 2.53695 2.50256 2.51040 2.56703 2.98305 2.94647 2.92996 2.91323 2.91618 2.91620 2.91646 2.05842 2.06658 2.05599 2.05661 2.06755 2.06651 2.06411 2.06604 2.06715 2.06415 2.06396 2.06755 2.06193 2.86153 2.07074 2.05910 2.64472 2.64149 2.03857 2.63267 2.05030 2.63434 2.05016 2.03970 2.62814 2.04680 2.62629 2.04678 1.90180 2.10750 1.90894 2.26594 1.79693 1.79890 1.84568 1.94818 1.88734 1.94059 1.91782 1.92216 1.94498 1.93751 1.91062 1.89221 1.89811 1.87879 2.05239 1.90979 1.88479 1.87346 1.88967 1.84285 1.97129 1.86397 1.86257 1.92087 1.93805 1.90412 1.90508 1.96180 1.96342 1.86944 1.87237 1.88733 1.96157 1.91073 1.94389 1.86729 1.89429 1.88290 1.96547 1.90736 1.94398 1.87540 1.88228 1.88651 2.00900 1.86107 1.94889 1.88684 1.90093 1.84893 2.10872 2.11403 2.06034 1.92431 2.14404 2.21482 2.12011 2.09178 2.07129 2.12115 2.08747 2.07452 1.99569 2.12763 2.15987 2.07374 2.10606 2.10338 2.07312 2.10576 2.10430 2.08210 2.08324 2.11784 2.81490 -1.35561 0.76136 -3.10512 -0.00261 1.18963 -0.92433 -2.95911 -1.90395 2.26528 0.23050 0.00449 3.14120 3.10235 -0.04413 -0.00007 -3.14057 -0.00422 -3.14068 0.00266 -3.14004 3.01476 -1.15733 0.91438 0.89718 3.00827 -1.20320 -1.23542 0.87567 2.94738 0.51662 -1.62567 2.65980 2.57309 0.43079 -1.56692 -1.58001 2.56088 0.56316 -1.17141 0.90995 3.02020 3.10512 -1.09671 1.01354 0.96160 3.04296 -1.12998 3.09236 1.02083 -1.11463 0.95499 -1.11654 3.03119 -1.08310 3.12855 0.99310 -1.24846 2.96229 0.88146 0.89344 -1.17900 3.02337 2.94393 0.87149 -1.20933 1.01490 3.09771 -1.10230 -1.11385 0.96896 3.05213 3.12268 -1.07770 1.00547 -1.30452 2.88635 0.87440 0.85618 -1.23614 3.03510 2.83798 0.74566 -1.26628 -1.04146 2.11531 1.03660 -2.08982 3.03800 -0.08842 -3.13855 0.00366 -0.01168 3.13053 3.13681 -0.01618 0.00999 3.14019 0.00430 -3.13926 -3.13790 0.00173 -0.00097 3.13523 -3.13125 0.00495 -3.13858 0.00519 0.00498 -3.13444 3.13695 -0.00682 0.00074 3.14016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001789 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.972100e-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 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7713 1.4371 0.9691 1.3614 1.4606 1.3425 1.3243 1.3284 1.3584 1.5786 1.5592 1.5505 1.5416 1.5431 1.5432 1.5433 1.0893 1.0936 1.088 1.0883 1.0941 1.0935 1.0923 1.0933 1.0939 1.0923 1.0922 1.0941 1.0911 1.5143 1.0958 1.0896 1.3995 1.3978 1.0788 1.3931 1.085 1.394 1.0849 1.0794 1.3907 1.0831 1.3898 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 108.9649 120.7537 109.3722 129.8277 102.9587 103.0698 105.753 111.6174 108.1346 111.1941 109.8848 110.1272 111.4445 111.0088 109.4724 108.4126 108.7518 107.6465 117.5892 109.4243 107.9871 107.3453 108.2718 105.5878 112.9475 106.7948 106.7132 110.0608 111.0433 109.0997 109.1534 112.4027 112.4968 107.1102 107.2787 108.136 112.3871 109.476 111.3777 106.9898 108.5346 107.8833 112.6122 109.2833 111.3808 107.4559 107.8458 108.089 115.1093 106.6325 111.6608 108.107 108.9156 105.9361 120.8205 121.1261 118.0477 110.256 122.8433 126.9001 121.4742 119.8511 118.6748 121.5329 119.6039 118.8601 114.3427 121.9053 123.7519 118.8172 120.6687 120.5141 118.7822 120.6504 120.5667 119.2963 119.3617 121.3419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 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-63.9603 173.6865 -62.0425 179.2687 56.9155 -71.5265 169.7313 50.5079 51.1988 -67.5434 173.2331 168.6791 49.9369 -69.2866 58.1398 177.4796 -63.1642 -63.8354 55.5044 174.8606 178.9046 -61.7556 57.6006 -74.7552 165.3631 50.0877 49.0459 -70.8357 173.8888 162.5984 42.7167 -72.5587 -59.6867 121.1972 59.3788 -119.7373 174.0502 -5.0659 -179.8178 0.2152 -0.6751 179.3578 179.7199 -0.9333 0.58 179.9268 0.2473 -179.8656 -179.7853 0.1018 -0.0599 179.6338 -179.4115 0.2822 -179.8296 0.2998 0.2832 -179.5874 179.7378 -0.3917 0.0439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0549941815 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.246334 0.000000 8.712026 2.944298 0.000000 8.263455 2.863693 1.336760 0.000000 9.771410 4.787608 2.170629 2.233114 0.000000 7.074678 1.409319 2.489321 3.052235 4.490257 0.000000 7.324524 2.376601 3.845653 4.497949 5.931965 1.564700 0.000000 6.803202 2.459005 2.925884 3.550804 4.391354 1.555549 2.575245 0.000000 8.483832 2.404571 1.447656 2.422595 3.585406 1.544545 2.540808 2.524962 0.000000 8.412281 3.746778 4.378508 5.349138 6.317007 2.558581 1.531538 2.999582 3.069117 0.000000 8.074565 2.891322 4.320998 4.836323 6.491537 2.557552 1.534210 3.935404 2.958427 2.483247 0.000000 6.152581 2.809183 5.022124 5.453259 7.000022 2.536094 1.533649 3.074011 3.892861 2.488065 2.473082 0.000000 6.030941 2.812743 3.351164 3.483103 4.241493 2.631415 3.857801 1.533229 3.513660 4.503481 5.103443 4.026344 0.000000 4.525379 2.975128 4.531033 4.390407 5.518806 3.300184 4.218183 2.555485 4.518513 5.113561 5.389011 3.854900 1.505641 0.000000 9.595541 4.180812 1.332411 2.179989 1.314016 3.568087 4.880223 3.550108 2.515993 5.104235 5.474243 6.067379 3.839252 5.215287 0.000000 3.988504 3.877885 5.651059 5.679242 6.740269 4.015727 4.505237 3.151888 5.404923 5.218059 5.782993 3.742891 2.516188 1.392594 6.309959 0.000000 3.989526 3.120187 4.915775 4.393575 5.788949 3.947490 4.921330 3.630069 5.049572 6.064995 5.807733 4.532942 2.530640 1.390872 5.709868 2.383630 0.000000 8.954590 4.075163 2.072823 1.311634 1.343922 4.173070 5.671607 4.323182 3.463082 6.372125 6.101603 6.615441 3.988808 5.006225 2.077245 6.336777 4.987118 0.000000 2.703173 4.688378 6.827249 6.708910 7.942731 5.079303 5.379124 4.446223 6.534647 6.206496 6.495606 4.323541 3.801555 2.426094 7.576372 1.386420 2.769088 7.402380 0.000000 2.703539 4.080191 6.227299 5.651386 7.144574 5.027586 5.739093 4.801922 6.243225 6.943892 6.521907 5.033448 3.811107 2.424613 7.079846 2.767759 1.386847 6.273457 2.408693 0.000000 1.735880 4.758861 7.060344 6.683435 8.105470 5.498273 5.925850 5.119882 6.885063 6.990963 6.824412 4.924582 4.295107 2.789531 7.897053 2.388944 2.389843 7.362512 1.385313 1.385131 0.000000 6.538964 3.069476 3.971902 4.620701 5.440272 2.187822 2.559163 1.090547 3.358655 2.740042 4.076249 2.643653 2.127838 2.703667 4.558072 2.776338 3.949477 5.409422 4.024831 4.917904 4.933602 0.000000 7.816214 3.301765 2.734258 3.652622 3.949504 2.179134 3.137476 1.093520 2.506270 3.112110 4.428218 3.909316 2.140757 3.450634 2.982440 4.030669 4.539016 4.215573 5.381889 5.777353 6.115585 1.724546 0.000000 8.871997 2.632100 2.055057 2.685368 4.121837 2.184870 2.796995 3.485026 1.089488 3.481618 2.606157 4.175316 4.412396 5.237743 3.181875 6.138156 5.569792 3.819901 7.148107 6.664142 7.366395 4.244498 3.581102 0.000000 9.230239 3.351687 2.045793 3.281335 3.876766 2.188211 2.776341 2.802183 1.088057 2.714643 3.275700 4.225845 4.015244 5.154749 2.612211 5.892041 5.878199 4.103527 7.095842 7.086517 7.610320 3.466383 2.417522 1.759568 0.000000 8.754416 4.531134 5.415790 6.349767 7.389152 3.504807 2.160823 3.991758 4.051932 1.091895 2.704977 2.691377 5.453397 5.893566 6.166313 5.817638 6.820116 7.417457 6.655096 7.559198 7.469990 3.563314 4.162359 4.293068 3.693286 0.000000 9.331609 4.138512 4.069339 5.187356 5.938026 2.863975 2.198682 3.400533 2.783062 1.091537 2.750240 3.465408 4.922021 5.759707 4.657741 6.039277 6.674615 6.134297 7.114648 7.669704 7.850312 3.406688 3.217792 3.123759 2.120939 1.749966 0.000000 8.225857 4.088366 4.576631 5.580751 6.300058 2.831148 2.198931 2.660934 3.483040 1.090902 3.462820 2.779439 4.120786 4.786182 5.117474 4.745760 5.916846 6.472361 5.817348 6.818414 6.760402 2.148298 2.650867 4.148560 3.063339 1.752356 1.761666 0.000000 9.047120 3.407147 4.057091 4.700799 6.180563 2.899253 2.203370 4.299559 2.701185 2.721807 1.091330 3.452749 5.530380 6.049689 5.117080 6.572949 6.479659 5.903540 7.399168 7.319407 7.729220 4.595460 4.560130 2.120254 2.845574 3.016758 2.535725 3.755739 0.000000 8.375625 3.833801 5.382896 5.927016 7.551974 3.501123 2.161381 4.729504 3.987329 2.736607 1.091821 2.643961 5.942619 6.103717 6.494563 6.294044 6.556347 7.191195 6.881113 7.128574 7.265623 4.659204 5.226219 3.643204 4.154321 2.501842 3.113509 3.738416 1.747775 0.000000 7.623425 2.557891 4.412303 4.621487 6.534828 2.785389 2.191191 4.259831 3.248447 3.455759 1.089984 2.777100 5.166199 5.266326 5.681956 5.772744 5.422267 5.929653 6.350401 6.034455 6.458005 4.515942 4.899354 2.737493 3.853428 3.727206 3.756207 4.340739 1.764806 1.758007 0.000000 5.773230 3.235905 5.254037 5.720837 7.050188 2.834379 2.201464 2.775148 4.282173 2.757650 3.454468 1.090410 3.600470 3.362110 6.150692 2.965969 4.277478 6.760488 3.628823 4.774326 4.481451 2.033158 3.612566 4.792994 4.530068 3.040726 3.794128 2.602980 4.342207 3.654510 3.802661 0.000000 6.664107 3.795279 5.933722 6.426028 7.969031 3.487112 2.159641 4.062039 4.688864 2.710848 2.669457 1.092134 5.087206 4.875803 6.970513 4.590379 5.531849 7.616882 5.001774 5.889988 5.632563 3.517337 4.793978 4.846282 4.891736 2.453572 3.706220 3.108263 3.655108 2.372488 3.086702 1.751746 0.000000 5.409233 2.487284 5.171229 5.333443 7.107448 2.791732 2.192668 3.464041 4.187418 3.460517 2.753285 1.089332 4.076940 3.605761 6.322949 3.601308 3.966063 6.524820 3.950903 4.293379 4.270840 3.223532 4.441384 4.347774 4.753908 3.704274 4.342392 3.793912 3.797146 3.007630 2.612209 1.757534 1.759255 0.000000 6.454729 3.886659 3.965924 4.215098 4.454285 3.515040 4.645104 2.123203 4.249678 5.014783 5.991794 4.788416 1.093741 2.120011 4.120933 2.768452 3.233772 4.459379 4.087647 4.418300 4.748598 2.468817 2.315308 5.241082 4.548766 5.957672 5.395508 4.423641 6.373311 6.787665 6.160914 4.182937 5.791754 4.963653 0.000000 6.489119 2.817499 2.801611 2.642548 3.394137 2.867882 4.327279 2.189532 3.367816 5.080443 5.360262 4.710193 1.091103 2.136620 3.247587 3.403447 2.614443 2.991030 4.558815 3.997806 4.781568 3.055929 2.575926 4.185709 4.009330 6.088630 5.330524 4.843865 5.653383 6.311248 5.298083 4.472105 5.795281 4.640937 1.736269 0.000000 6.558921 0.967343 2.485797 2.044956 4.096762 1.957357 3.212782 2.795921 2.434097 4.471282 3.617489 3.767772 2.811558 3.134081 3.701541 4.281125 3.054557 3.228221 5.120453 4.140932 5.047680 3.623562 3.480811 2.642683 3.483772 5.336146 4.702094 4.770770 3.929942 4.628841 3.211094 4.119417 4.760595 3.420667 3.864726 2.442119 0.000000 10.223428 4.822002 2.122350 3.207208 2.142128 3.933405 5.038552 3.767478 2.850435 4.931800 5.700493 6.290988 4.300268 5.756964 1.078798 6.699574 6.441050 3.134621 8.027545 7.811638 8.503821 4.633598 2.941289 3.578494 2.506118 5.961912 4.353415 4.857699 5.265681 6.637724 6.094869 6.316435 7.112113 6.715096 4.413050 3.924039 4.506720 0.000000 4.831201 4.330774 5.804367 6.066533 6.905279 4.111741 4.439498 3.018568 5.460882 4.835632 5.856108 3.724246 2.720317 2.149699 6.342697 1.083988 3.372896 6.700845 2.128054 3.851559 3.364013 2.353416 3.725660 6.285346 5.752661 5.393832 5.669417 4.180497 6.603271 6.295572 6.043252 2.751977 4.475878 3.887694 2.697650 3.764061 4.811874 6.559512 0.000000 4.832703 3.034851 4.440846 3.679223 5.126175 3.987885 5.168415 3.862273 4.808447 6.363829 5.895715 5.056894 2.743350 2.146807 5.221651 3.372143 1.083440 4.177930 3.852395 2.129215 3.364941 4.436886 4.656799 5.246065 5.724310 7.196521 6.826470 6.313518 6.431539 6.754935 5.424837 4.959806 6.090859 4.476078 3.506168 2.374974 2.641797 6.075497 4.278959 0.000000 9.028965 4.692635 3.112073 2.092894 2.138987 5.026586 6.534682 5.161501 4.445946 7.346145 6.912189 7.363281 4.584660 5.403966 3.119940 6.780761 5.139705 1.078795 7.731942 6.325709 7.524038 6.227863 5.152570 4.707219 5.154900 8.379073 7.161229 7.446091 6.763935 8.001344 6.611389 7.503078 8.385181 7.146863 5.033785 3.509468 3.764037 4.148573 7.262409 4.197627 0.000000 2.854133 5.561774 7.714478 7.693970 8.874237 5.825911 5.910710 5.145508 7.318755 6.583313 7.048081 4.705189 4.661389 3.402908 8.438125 2.145608 3.850959 8.403397 1.081892 3.391082 2.149366 4.534991 6.028935 7.943030 7.787909 6.897036 7.557904 6.124859 7.993919 7.296432 6.984680 3.914592 5.197423 4.443699 4.823713 5.510490 6.081335 8.803889 2.447650 4.934273 8.772380 0.000000 2.854543 4.627906 6.749535 5.992971 7.570695 5.743602 6.482984 5.685297 6.849185 7.782694 7.088077 5.825211 4.675334 3.401071 7.631537 3.849616 2.145530 6.567320 3.391009 1.081873 2.149030 5.896878 6.648082 7.152607 7.771203 8.390903 8.467381 7.746472 7.859161 7.704446 6.463396 5.695356 6.648081 4.974135 5.318246 4.671387 4.562353 8.450655 4.933421 2.448987 6.462529 4.288105 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4366565 0.1702850 0.1394136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.253915 0.000000 8.533680 2.972445 0.000000 8.000968 2.934392 1.361432 0.000000 9.311099 4.801717 2.191351 2.254357 0.000000 7.194771 1.437144 2.510649 3.128714 4.498801 0.000000 7.685453 2.406068 3.881038 4.575060 5.963516 1.578587 0.000000 6.879302 2.479462 2.959174 3.654201 4.380529 1.559247 2.589000 0.000000 8.491688 2.420046 1.460589 2.453659 3.619583 1.550518 2.561459 2.549354 0.000000 8.776475 3.784494 4.457982 5.462837 6.382659 2.578357 1.541611 2.981843 3.151958 0.000000 8.517627 2.957746 4.319576 4.876959 6.510184 2.572915 1.543146 3.950429 2.929415 2.502133 0.000000 6.656415 2.781955 5.052126 5.513905 7.020070 2.548998 1.543162 3.125500 3.907929 2.507475 2.491267 0.000000 6.079892 2.887393 3.227545 3.463713 3.992267 2.653696 3.939849 1.543331 3.451045 4.518660 5.186118 4.206962 0.000000 4.565642 3.010806 4.361703 4.244062 5.160558 3.354108 4.408531 2.580359 4.468313 5.252841 5.596503 4.171054 1.514259 0.000000 9.285128 4.180832 1.342507 2.206435 1.328450 3.552475 4.891548 3.510053 2.539177 5.154806 5.467608 6.075110 3.575966 4.913853 0.000000 4.028216 3.820937 5.531219 5.555529 6.451825 4.046962 4.687347 3.167359 5.386997 5.388227 5.986075 4.041524 2.534399 1.399511 6.083994 0.000000 4.028677 3.228634 4.670131 4.129880 5.283862 4.038638 5.180740 3.671394 4.977344 6.259182 6.106917 4.938545 2.536753 1.397804 5.311438 2.398367 0.000000 8.517803 4.124201 2.101407 1.324310 1.358414 4.226221 5.737068 4.386406 3.502021 6.471418 6.145377 6.664429 3.874249 4.733318 2.103862 6.106922 4.548307 0.000000 2.735453 4.626457 6.683561 6.525817 7.592031 5.133788 5.626204 4.476496 6.524316 6.456040 6.783839 4.703123 3.823445 2.436260 7.322147 1.393127 2.784547 7.091978 0.000000 2.735546 4.147404 5.984052 5.352142 6.617889 5.128972 6.049662 4.851406 6.188441 7.208204 6.893935 5.502892 3.825974 2.436229 6.688110 2.785331 1.393999 5.789844 2.424096 0.000000 1.771348 4.746530 6.856742 6.420936 7.644482 5.578641 6.227219 5.158492 6.852320 7.275676 7.187088 5.381080 4.308550 2.794304 7.562233 2.396399 2.395881 6.938759 1.390735 1.389762 0.000000 6.607901 2.999801 4.024350 4.694560 5.445067 2.178857 2.585480 1.089267 3.420885 2.791490 4.106347 2.668256 2.137929 2.719481 4.564963 2.782999 3.981741 5.451568 4.048024 4.959375 4.965678 0.000000 7.889663 3.349172 2.875438 3.873730 4.096416 2.163393 3.053867 1.093574 2.558824 2.957909 4.343324 3.873992 2.153155 3.474259 3.072322 4.053249 4.571391 4.430938 5.415923 5.819185 6.151447 1.738560 0.000000 8.852703 2.611302 2.057996 2.663160 4.170245 2.178327 2.813689 3.495508 1.087982 3.594621 2.576798 4.153426 4.347755 5.173705 3.234876 6.095693 5.486043 3.835887 7.110111 6.591061 7.309814 4.280268 3.620689 0.000000 9.310040 3.369966 2.057180 3.309602 3.918427 2.190970 2.789814 2.836387 1.088306 2.807397 3.206913 4.262200 3.948611 5.134446 2.644203 5.934777 5.825915 4.144273 7.158686 7.069361 7.638923 3.591905 2.445704 1.772849 0.000000 9.290403 4.563469 5.464722 6.433271 7.438100 3.521308 2.163424 4.008488 4.091496 1.094098 2.677088 2.744334 5.525979 6.123830 6.197792 6.104820 7.112363 7.494454 7.050505 7.949670 7.903906 3.666353 4.028818 4.348138 3.733214 0.000000 9.591895 4.166957 4.101396 5.259635 5.950021 2.838571 2.203948 3.289852 2.838163 1.093545 2.801448 3.483705 4.802291 5.771100 4.652912 6.098029 6.735949 6.186315 7.257420 7.808411 8.019870 3.390692 2.955323 3.272705 2.165914 1.759803 0.000000 8.504896 4.119731 4.741887 5.765069 6.448013 2.881870 2.204139 2.682390 3.644455 1.092276 3.476627 2.752060 4.159677 4.908528 5.259352 4.883329 6.079648 6.645138 6.009586 7.027933 6.978384 2.224089 2.569966 4.313651 3.279049 1.760690 1.769890 0.000000 9.447897 3.536753 4.098317 4.800674 6.248547 2.937268 2.204930 4.304049 2.709890 2.700652 1.093298 3.462905 5.576706 6.215868 5.147858 6.739615 6.730988 6.006697 7.647536 7.641902 8.045037 4.623481 4.457206 2.197653 2.756888 2.912335 2.555393 3.754481 0.000000 8.890626 3.856892 5.399460 5.963944 7.587617 3.513658 2.168759 4.748802 3.987449 2.790278 1.093890 2.630139 6.036802 6.332952 6.515583 6.527357 6.884070 7.236205 7.216463 7.546146 7.684102 4.696376 5.143109 3.641830 4.140601 2.517165 3.235969 3.758729 1.758070 0.000000 8.068946 2.587523 4.307204 4.556709 6.458033 2.754261 2.191626 4.253841 3.113078 3.467728 1.092292 2.818293 5.242036 5.468031 5.580517 5.961803 5.731311 5.875058 6.626798 6.420156 6.822590 4.514855 4.810419 2.549655 3.693405 3.720449 3.774432 4.347645 1.774153 1.767350 0.000000 6.155803 3.116407 5.253606 5.733751 7.022018 2.800747 2.206876 2.790199 4.284844 2.809738 3.471743 1.092192 3.730072 3.601001 6.125266 3.216312 4.567682 6.754257 3.938623 5.114809 4.827338 2.029431 3.574344 4.757431 4.589805 3.172005 3.817671 2.610770 4.351952 3.669145 3.814569 0.000000 7.315696 3.802736 5.969928 6.500802 7.993062 3.501548 2.166457 4.079808 4.712173 2.692613 2.723838 1.094099 5.243758 5.200889 6.978664 4.913279 5.980633 7.677424 5.456484 6.445884 6.192486 3.512850 4.698579 4.856870 4.920777 2.472264 3.718599 3.004323 3.677387 2.404329 3.201369 1.762625 0.000000 6.004648 2.469599 5.191844 5.385738 7.135363 2.822942 2.190797 3.579243 4.174583 3.471942 2.719500 1.091123 4.366198 4.044995 6.332703 3.990028 4.523596 6.576944 4.418328 4.912533 4.848140 3.284795 4.482920 4.259116 4.757280 3.723188 4.349097 3.787606 3.777365 2.906600 2.605978 1.764610 1.768880 0.000000 6.501557 3.958688 3.882791 4.246599 4.236460 3.531533 4.699850 2.133250 4.204454 4.989827 6.044720 4.949477 1.095789 2.127237 3.879980 2.805089 3.224246 4.401347 4.121803 4.421301 4.761143 2.495316 2.327642 5.193663 4.490460 5.994585 5.221082 4.429075 6.379532 6.854625 6.214999 4.315876 5.915171 5.241304 0.000000 6.516908 2.938628 2.585163 2.586499 3.041479 2.873297 4.376441 2.193302 3.234799 5.051512 5.405333 4.866232 1.089621 2.133076 2.864199 3.413377 2.597202 2.822003 4.567559 3.988959 4.775592 3.058517 2.590401 4.059418 3.844936 6.100341 5.157609 4.856654 5.661244 6.365923 5.339434 4.573258 5.932938 4.913229 1.744617 0.000000 6.360929 0.969068 2.515137 2.120829 4.103365 1.977295 3.246682 2.790360 2.459629 4.517866 3.696628 3.741184 2.793477 2.999817 3.698830 4.086421 2.937185 3.270671 4.894413 3.976469 4.829522 3.530905 3.552452 2.645929 3.508365 5.374721 4.739214 4.817453 4.091832 4.670394 3.239351 3.990195 4.769829 3.403523 3.869683 2.495092 0.000000 9.938575 4.799893 2.130004 3.234105 2.156243 3.885826 5.023011 3.670224 2.871476 4.955016 5.673796 6.277664 3.978651 5.437283 1.078754 6.464282 6.043486 3.160975 7.781232 7.432628 8.183987 4.617760 2.933137 3.656325 2.545806 5.971839 4.317620 4.978733 5.263060 6.652079 5.980350 6.281026 7.092830 6.704565 4.080462 3.490977 4.485138 0.000000 4.872831 4.230554 5.740048 6.008653 6.721509 4.103468 4.538404 3.012056 5.457515 4.943435 5.969423 3.895601 2.739063 2.155771 6.197376 1.084962 3.387088 6.568722 2.137401 3.870198 3.374637 2.335539 3.736374 6.253505 5.819633 5.612646 5.682388 4.266976 6.690216 6.431884 6.138775 2.904015 4.650865 4.121637 2.754734 3.780908 4.622378 6.399384 0.000000 4.875596 3.216786 4.142626 3.367367 4.541320 4.078430 5.403286 3.897045 4.700244 6.516861 6.172781 5.429910 2.739393 2.151536 4.754310 3.385694 1.084889 3.660351 3.869376 2.140127 3.375279 4.462135 4.679978 5.133901 5.610218 7.428949 6.842041 6.447921 6.662976 7.054446 5.720152 5.212745 6.504700 5.001305 3.479836 2.345102 2.618574 5.610579 4.290678 0.000000 8.501842 4.755744 3.141907 2.104696 2.153963 5.093386 6.610856 5.243901 4.485981 7.450852 6.970100 7.421182 4.517219 5.136695 3.146972 6.535815 4.677295 1.079359 7.378507 5.778259 7.037026 6.271147 5.387675 4.715412 5.194798 8.462941 7.219394 7.617916 6.885826 8.051909 6.577075 7.497382 8.457542 7.212971 5.026434 3.434959 3.821054 4.175499 7.122559 3.663601 0.000000 2.873326 5.467270 7.601257 7.531723 8.567626 5.872404 6.144846 5.177356 7.328982 6.847840 7.324990 5.046242 4.690787 3.417489 8.228542 2.157147 3.867665 8.125029 1.083124 3.404303 2.153366 4.561681 6.068820 7.920981 7.887336 7.322228 7.729849 6.326081 8.237504 7.625449 7.242620 4.201583 5.628203 4.835249 4.873599 5.527535 5.841980 8.608772 2.466287 4.952487 8.444242 0.000000 2.874824 4.733342 6.483790 5.655559 6.989337 5.861842 6.817325 5.743108 6.789908 8.066223 7.500771 6.315881 4.693663 3.416920 7.206858 3.868442 2.157733 6.021843 3.404809 1.083113 2.153034 5.944809 6.696372 7.076951 7.740361 8.801574 8.626410 7.969751 8.224096 8.167277 6.900207 6.041286 7.245745 5.613369 5.318794 4.665761 4.434225 8.042737 4.953298 2.469887 5.828287 4.297629 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014439 0.1761269 0.1396530 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= 618 617 617 618 618 MxSgAt= 43 MxSgA2= 43. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1868.5514301110 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0544180130 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1875.2703398617 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0551932642 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1874.4862906562 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0552229888 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1869.5871315871 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0546423503 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1873.6377567682 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0549979752 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1874.6344271775 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550799441 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1873.4851158654 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0549800937 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1873.6269678122 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0549837698 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1873.8697627537 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550271257 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1873.8117952855 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550312782 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1873.6720361519 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550236127 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1873.8065738922 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550206456 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1873.8627699881 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550264093 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1873.6669826584 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550208083 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= 602 RedAO= T EigKep= 1.79D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.66D-07 NBFU= 600 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.34138722850 -1322.58837227515 -0.246985046648 -1322.92207523940 -0.333702964253 -1322.93999384740 -0.017918608003 -1322.95210655170 -0.012112704294 -1322.95260780595 -0.000501254251 -1322.95266438418 -0.000056578229 -1322.95266730806 -0.000002923885 -1322.95266763861 -0.000000330547 -1322.95266768845 -0.000000049842 -1322.95266769109 -0.000000002635 -1322.95266769147 -0.000000000379 -1322.95266769141 0.000000000058 -1322.95266769131 0.000000000093 -1322.95266769153 -0.000000000215 -1322.95266769 15 1.318591152729e+03 -6.868808138008e+03 2.342743674093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. 1.86091739e+00 1.19292869e+00 1.06446853e+00 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008157958 0.011972727 0.004657963 0.007933678 0.003483372 0.011388703 -0.009687987 0.005210224 -0.003514858 0.007770559 0.007677388 0.015131539 0.005729957 -0.012954928 -0.006715971 -0.008825277 -0.002291957 -0.008199881 -0.002519856 0.001912442 0.000359950 -0.000709925 0.000698670 -0.006632938 -0.008012173 0.001210500 0.001919668 -0.004153531 -0.000054005 -0.004734231 -0.003088034 -0.000108954 0.004833772 0.002650704 0.005359877 -0.000964641 0.002326168 -0.004292815 -0.001395038 0.000434904 -0.001842958 -0.001406766 -0.011935266 -0.000715066 -0.011569941 -0.002914422 0.000994416 -0.004201617 0.001479040 -0.004692742 0.002298661 0.014118619 -0.007130867 0.006329471 -0.000939582 0.004022231 -0.003188336 0.002633453 -0.001161204 0.004254460 -0.004052831 -0.006031278 -0.002272361 0.000327342 -0.000052886 0.001355014 -0.000651066 -0.000884196 0.001113888 0.001611440 0.000717539 0.000537457 0.000807770 0.000288435 -0.000895727 -0.000623843 0.001510246 0.000807130 -0.000437067 -0.001273436 0.000522409 0.000901543 0.000153613 -0.000839240 -0.000430977 -0.001345182 -0.000639615 -0.000720712 0.001561296 -0.000324449 0.001876415 -0.000395550 0.000423398 0.000554043 -0.000615342 -0.001071974 -0.001425850 0.000717461 0.000282932 0.000927810 -0.001054780 0.001487259 0.000413969 0.000205349 -0.001738391 -0.001189385 0.000030184 0.001739511 0.001711221 -0.001804752 -0.000064558 -0.000194183 0.000559662 -0.000061587 -0.000820414 -0.000239407 -0.000500051 -0.000804552 -0.000942591 0.000440139 0.000551258 -0.000089529 0.000373769 0.000374552 0.001213627 -0.000152340 0.000844528 0.000475166 0.000827415 0.015131539 0.004285743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1322.95664619988 -1322.95680173215 -0.000155532266 -1322.95680239135 -0.000000659208 -1322.95680339592 -0.000001004571 -1322.95680343905 -0.000000043130 -1322.95680345222 -0.000000013164 -1322.95680345273 -0.000000000513 -1322.95680345295 -0.000000000222 -1322.95680345289 0.000000000066 -1322.95680345289 0.000000000001 -1322.95680345 10 1.318005319111e+03 -6.846476114564e+03 2.331906794240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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) PT193158.800S Mon Aug 30 12:14:19 2021 2.14483079e+00 1.06004606e+00 1.16334074e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1322.9568035 3.286E-9 9.959E-6 6.0336497,-10.3661532,4.3325034,-1.9002866,5.2065061,-4.5959641 C01 [X(C16H22Cl1N3O1)] -2.3092772 -0.6687862 -1.1390006 0.000013348 0.000017260 0.000012713 0.000000062 0.000008305 0.000017418 0.000018015 -0.000005476 -0.000027061 0.000006234 -0.000008923 0.000003972 -0.000002799 -0.000001917 -0.000015162 0.000005128 -0.000027670 -0.000023126 0.000003054 -0.000010043 0.000003399 -0.000021309 0.000012310 0.000028195 0.000006874 0.000007517 -0.000002872 0.000004602 -0.000008173 0.000006325 -0.000001527 -0.000008546 0.000006343 0.000012367 -0.000005245 0.000016184 -0.000008821 0.000012439 -0.000009374 0.000002049 -0.000009134 -0.000015235 0.000000428 0.000006359 -0.000009981 -0.000014851 0.000005775 -0.000005415 -0.000015087 -0.000014382 -0.000000451 -0.000006834 0.000009898 -0.000021927 -0.000004083 0.000023122 -0.000002239 0.000021032 0.000008217 0.000013527 -0.000003050 -0.000011514 0.000002920 0.000002133 0.000011610 0.000000051 -0.000002458 0.000001806 -0.000011923 -0.000000597 -0.000000990 -0.000000066 -0.000009667 0.000006357 -0.000001360 -0.000002580 0.000002120 0.000013661 -0.000001291 -0.000006147 0.000004214 0.000000387 0.000007262 0.000003924 -0.000001757 -0.000009169 0.000008743 0.000000382 -0.000008379 0.000014315 0.000010802 -0.000009279 0.000012893 -0.000001262 0.000004997 0.000002389 -0.000000683 0.000002105 0.000011168 0.000003120 -0.000002975 0.000011900 -0.000005689 0.000008936 -0.000007421 0.000003820 -0.000002820 -0.000005202 0.000001629 -0.000004517 -0.000000328 -0.000003347 0.000000990 -0.000015157 -0.000012229 0.000007187 0.000000446 -0.000000065 -0.000007262 -0.000005350 0.000007145 -0.000003015 -0.000017383 -0.000004925 0.000005208 0.000006926 0.000002302 -0.000004202 -0.000004593 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF24 octanol EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tebuconazole CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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/tebuconazole/octanol/CONF24/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7713 1.4371 0.9691 1.3614 1.4606 1.3425 1.3243 1.3284 1.3584 1.5786 1.5592 1.5505 1.5416 1.5431 1.5432 1.5433 1.0893 1.0936 1.088 1.0883 1.0941 1.0935 1.0923 1.0933 1.0939 1.0923 1.0922 1.0941 1.0911 1.5143 1.0958 1.0896 1.3995 1.3978 1.0788 1.3931 1.085 1.394 1.0849 1.0794 1.3907 1.0831 1.3898 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 108.9649 120.7537 109.3722 129.8277 102.9587 103.0698 105.753 111.6174 108.1346 111.1941 109.8848 110.1272 111.4445 111.0088 109.4724 108.4126 108.7518 107.6465 117.5892 109.4243 107.9871 107.3453 108.2718 105.5878 112.9475 106.7948 106.7132 110.0608 111.0433 109.0997 109.1534 112.4027 112.4968 107.1102 107.2787 108.136 112.3871 109.476 111.3777 106.9898 108.5346 107.8833 112.6122 109.2833 111.3808 107.4559 107.8458 108.089 115.1093 106.6325 111.6608 108.107 108.9156 105.9361 120.8205 121.1261 118.0477 110.256 122.8433 126.9001 121.4742 119.8511 118.6748 121.5329 119.6039 118.8601 114.3427 121.9053 123.7519 118.8172 120.6687 120.5141 118.7822 120.6504 120.5667 119.2963 119.3617 121.3419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 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-68.9474 -70.7912 50.1636 168.8633 29.588 -93.1601 152.3795 147.4198 24.6717 -89.7887 -90.5315 146.7204 32.26 -67.0949 52.1573 173.0701 177.9279 -62.8198 58.0929 55.1073 174.3595 -64.7277 177.1891 58.5002 -63.853 54.7285 -63.9603 173.6865 -62.0425 179.2687 56.9155 -71.5265 169.7313 50.5079 51.1988 -67.5434 173.2331 168.6791 49.9369 -69.2866 58.1398 177.4796 -63.1642 -63.8354 55.5044 174.8606 178.9046 -61.7556 57.6006 -74.7552 165.3631 50.0877 49.0459 -70.8357 173.8888 162.5984 42.7167 -72.5587 -59.6867 121.1972 59.3788 -119.7373 174.0502 -5.0659 -179.8178 0.2152 -0.6751 179.3578 179.7199 -0.9333 0.58 179.9268 0.2473 -179.8656 -179.7853 0.1018 -0.0599 179.6338 -179.4115 0.2822 -179.8296 0.2998 0.2832 -179.5874 179.7378 -0.3917 0.0439 179.9143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00221 0.00297 0.00345 0.00398 0.00447 0.00582 0.00612 0.00988 0.01067 0.01393 0.01608 0.01726 0.01764 0.02082 0.02239 0.02412 0.02525 0.02644 0.02823 0.02861 0.03676 0.03704 0.03784 0.04208 0.04389 0.04439 0.04482 0.04516 0.04565 0.04585 0.04699 0.04730 0.04966 0.05118 0.05245 0.05617 0.05840 0.06854 0.07351 0.07458 0.07801 0.08212 0.08409 0.08684 0.10904 0.11247 0.11519 0.11680 0.11782 0.11805 0.11825 0.11929 0.12361 0.12618 0.12759 0.13133 0.14182 0.14352 0.14384 0.14578 0.14927 0.15021 0.15656 0.16944 0.17893 0.18093 0.18221 0.19023 0.19298 0.19479 0.20335 0.20705 0.21907 0.22713 0.23609 0.23752 0.24750 0.25408 0.25772 0.26575 0.26833 0.27187 0.28041 0.28877 0.29979 0.31373 0.32287 0.32571 0.32950 0.33025 0.33081 0.33250 0.33319 0.33497 0.33569 0.33743 0.34155 0.34280 0.34432 0.34570 0.34734 0.35215 0.35404 0.35481 0.35726 0.35912 0.36053 0.36274 0.36927 0.37227 0.38011 0.40712 0.40996 0.41968 0.44577 0.46109 0.46185 0.46745 0.49649 0.50282 0.50458 0.56466 Angle between quadratic step and forces= 69.27 degrees. 1 2 0.00025927 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34736 2.71581 1.83127 2.57273 2.76011 2.53697 2.50258 2.51041 2.56703 2.98310 2.94655 2.93005 2.91322 2.91612 2.91615 2.91647 2.05842 2.06656 2.05599 2.05660 2.06755 2.06650 2.06410 2.06603 2.06715 2.06413 2.06394 2.06755 2.06192 2.86154 2.07074 2.05909 2.64469 2.64147 2.03855 2.63263 2.05028 2.63428 2.05014 2.03969 2.62811 2.04681 2.62627 2.04679 1.90180 2.10755 1.90891 2.26592 1.79697 1.79891 1.84574 1.94809 1.88731 1.94070 1.91785 1.92208 1.94507 1.93747 1.91065 1.89216 1.89808 1.87879 2.05232 1.90981 1.88473 1.87353 1.88970 1.84286 1.97131 1.86392 1.86250 1.92092 1.93807 1.90415 1.90509 1.96180 1.96344 1.86943 1.87237 1.88733 1.96153 1.91072 1.94391 1.86732 1.89429 1.88292 1.96545 1.90735 1.94396 1.87546 1.88226 1.88651 2.00904 1.86109 1.94885 1.88682 1.90094 1.84893 2.10871 2.11405 2.06032 1.92433 2.14402 2.21482 2.12012 2.09180 2.07127 2.12115 2.08748 2.07450 1.99566 2.12765 2.15988 2.07375 2.10607 2.10337 2.07314 2.10575 2.10429 2.08211 2.08325 2.11782 2.81495 -1.35545 0.76135 -3.10507 -0.00262 1.18948 -0.92452 -2.95927 -1.90402 2.26517 0.23041 0.00449 3.14125 3.10227 -0.04415 -0.00004 -3.14053 -0.00420 -3.14072 0.00263 -3.14009 3.01464 -1.15749 0.91421 0.89707 3.00813 -1.20336 -1.23554 0.87552 2.94722 0.51641 -1.62595 2.65952 2.57296 0.43060 -1.56711 -1.58007 2.56075 0.56304 -1.17103 0.91032 3.02064 3.10543 -1.09641 1.01391 0.96180 3.04315 -1.12971 3.09253 1.02102 -1.11444 0.95519 -1.11632 3.03140 -1.08285 3.12883 0.99336 -1.24837 2.96237 0.88153 0.89359 -1.17885 3.02349 2.94400 0.87156 -1.20928 1.01473 3.09760 -1.10242 -1.11414 0.96874 3.05189 3.12247 -1.07784 1.00532 -1.30472 2.88613 0.87420 0.85601 -1.23632 3.03493 2.83788 0.74555 -1.26639 -1.04173 2.11529 1.03636 -2.08981 3.03775 -0.08842 -3.13841 0.00376 -0.01178 3.13038 3.13670 -0.01629 0.01012 3.14032 0.00432 -3.13925 -3.13784 0.00178 -0.00105 3.13520 -3.13132 0.00493 -3.13862 0.00523 0.00494 -3.13439 3.13702 -0.00684 0.00077 3.14010 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -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 -0.00001 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 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00007 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00011 -0.00010 0.00000 0.00003 0.00004 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 0.00006 0.00001 0.00001 0.00004 -0.00000 0.00001 -0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00002 -0.00000 -0.00005 0.00009 -0.00000 -0.00009 -0.00002 0.00007 -0.00006 0.00000 -0.00003 0.00005 0.00003 0.00001 0.00010 0.00002 0.00005 -0.00011 -0.00006 -0.00001 -0.00005 0.00005 0.00007 -0.00004 0.00000 -0.00004 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00002 0.00001 -0.00006 -0.00003 0.00006 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00025 -0.00034 -0.00020 -0.00003 0.00005 0.00000 0.00004 0.00002 -0.00010 -0.00006 -0.00007 -0.00003 -0.00005 0.00006 0.00003 -0.00006 -0.00005 -0.00001 0.00002 0.00004 0.00003 0.00008 0.00010 0.00011 0.00006 0.00008 0.00008 0.00005 0.00007 0.00007 0.00021 0.00026 0.00024 0.00014 0.00020 0.00018 0.00011 0.00016 0.00014 -0.00030 -0.00029 -0.00036 -0.00023 -0.00022 -0.00029 -0.00015 -0.00014 -0.00021 -0.00021 -0.00023 -0.00023 -0.00021 -0.00023 -0.00022 -0.00027 -0.00028 -0.00028 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00004 0.00006 0.00014 0.00007 0.00010 0.00022 0.00014 0.00017 0.00014 0.00006 0.00009 0.00010 0.00013 0.00010 0.00011 0.00014 0.00011 0.00002 0.00004 0.00001 -0.00012 -0.00036 -0.00018 -0.00042 -0.00015 -0.00039 -0.00016 -0.00012 0.00007 0.00011 0.00013 0.00014 -0.00010 -0.00009 -0.00001 -0.00001 -0.00005 -0.00005 0.00006 0.00003 0.00005 0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00004 0.00001 -0.00002 0.00003 0.00012 0.00007 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00011 -0.00010 0.00000 0.00003 0.00004 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 0.00006 0.00001 0.00001 0.00004 -0.00000 0.00001 -0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00002 -0.00000 -0.00005 0.00009 -0.00000 -0.00009 -0.00002 0.00007 -0.00006 0.00000 -0.00003 0.00005 0.00003 0.00001 0.00010 0.00002 0.00005 -0.00011 -0.00006 -0.00001 -0.00005 0.00005 0.00007 -0.00004 0.00000 -0.00004 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00002 0.00001 -0.00006 -0.00003 0.00006 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00025 -0.00034 -0.00020 -0.00003 0.00005 0.00000 0.00004 0.00002 -0.00010 -0.00006 -0.00007 -0.00003 -0.00005 0.00006 0.00003 -0.00006 -0.00005 -0.00001 0.00002 0.00004 0.00003 0.00008 0.00010 0.00011 0.00006 0.00008 0.00008 0.00005 0.00007 0.00007 0.00021 0.00026 0.00024 0.00014 0.00020 0.00018 0.00011 0.00016 0.00014 -0.00030 -0.00029 -0.00036 -0.00023 -0.00022 -0.00029 -0.00015 -0.00014 -0.00021 -0.00021 -0.00023 -0.00023 -0.00021 -0.00023 -0.00022 -0.00027 -0.00028 -0.00028 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00004 0.00006 0.00014 0.00007 0.00010 0.00022 0.00014 0.00017 0.00014 0.00006 0.00009 0.00010 0.00013 0.00010 0.00011 0.00014 0.00011 0.00002 0.00004 0.00001 -0.00012 -0.00036 -0.00018 -0.00042 -0.00015 -0.00039 -0.00016 -0.00012 0.00007 0.00011 0.00013 0.00014 -0.00010 -0.00009 -0.00001 -0.00001 -0.00005 -0.00005 0.00006 0.00003 0.00005 0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00004 0.00001 -0.00002 0.00003 3.34748 2.71587 1.83128 2.57274 2.76011 2.53695 2.50257 2.51041 2.56703 2.98305 2.94644 2.92995 2.91323 2.91615 2.91619 2.91648 2.05843 2.06658 2.05600 2.05661 2.06755 2.06651 2.06411 2.06605 2.06716 2.06416 2.06396 2.06756 2.06193 2.86153 2.07074 2.05910 2.64472 2.64148 2.03856 2.63266 2.05030 2.63434 2.05016 2.03970 2.62815 2.04680 2.62628 2.04678 1.90178 2.10750 1.90893 2.26595 1.79694 1.79890 1.84569 1.94818 1.88730 1.94061 1.91783 1.92215 1.94501 1.93747 1.91063 1.89220 1.89810 1.87880 2.05242 1.90983 1.88478 1.87342 1.88964 1.84284 1.97126 1.86397 1.86257 1.92089 1.93807 1.90411 1.90508 1.96181 1.96342 1.86944 1.87237 1.88733 1.96156 1.91074 1.94388 1.86730 1.89429 1.88291 1.96546 1.90737 1.94398 1.87539 1.88229 1.88652 2.00898 1.86105 1.94890 1.88685 1.90093 1.84895 2.10869 2.11406 2.06034 1.92432 2.14405 2.21481 2.12011 2.09177 2.07130 2.12114 2.08747 2.07451 1.99567 2.12764 2.15987 2.07374 2.10607 2.10338 2.07311 2.10575 2.10431 2.08209 2.08324 2.11785 2.81470 -1.35579 0.76115 -3.10510 -0.00257 1.18948 -0.92448 -2.95925 -1.90411 2.26511 0.23034 0.00446 3.14120 3.10233 -0.04412 -0.00010 -3.14058 -0.00420 -3.14070 0.00267 -3.14006 3.01472 -1.15739 0.91432 0.89713 3.00821 -1.20328 -1.23549 0.87559 2.94729 0.51661 -1.62569 2.65976 2.57310 0.43080 -1.56693 -1.57997 2.56092 0.56318 -1.17133 0.91003 3.02029 3.10520 -1.09663 1.01362 0.96165 3.04301 -1.12992 3.09232 1.02079 -1.11467 0.95498 -1.11654 3.03118 -1.08311 3.12855 0.99308 -1.24835 2.96239 0.88156 0.89357 -1.17888 3.02348 2.94405 0.87161 -1.20922 1.01487 3.09767 -1.10233 -1.11392 0.96888 3.05206 3.12261 -1.07777 1.00541 -1.30462 2.88626 0.87429 0.85612 -1.23618 3.03504 2.83789 0.74559 -1.26638 -1.04185 2.11493 1.03617 -2.09023 3.03760 -0.08880 -3.13857 0.00364 -0.01171 3.13050 3.13684 -0.01614 0.01003 3.14023 0.00431 -3.13926 -3.13790 0.00173 -0.00099 3.13523 -3.13127 0.00495 -3.13860 0.00520 0.00496 -3.13442 3.13697 -0.00683 0.00075 3.14013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.000954 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.799326e-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 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7713 1.4371 0.9691 1.3614 1.4606 1.3425 1.3243 1.3284 1.3584 1.5786 1.5592 1.5505 1.5416 1.5431 1.5432 1.5433 1.0893 1.0936 1.088 1.0883 1.0941 1.0935 1.0923 1.0933 1.0939 1.0923 1.0922 1.0941 1.0911 1.5143 1.0958 1.0896 1.3995 1.3978 1.0788 1.3931 1.085 1.394 1.0849 1.0794 1.3907 1.0831 1.3898 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 108.9649 120.7537 109.3722 129.8277 102.9587 103.0698 105.753 111.6174 108.1346 111.1941 109.8848 110.1272 111.4445 111.0088 109.4724 108.4126 108.7518 107.6465 117.5892 109.4243 107.9871 107.3453 108.2718 105.5878 112.9475 106.7948 106.7132 110.0608 111.0433 109.0997 109.1534 112.4027 112.4968 107.1102 107.2787 108.136 112.3871 109.476 111.3777 106.9898 108.5346 107.8833 112.6122 109.2833 111.3808 107.4559 107.8458 108.089 115.1093 106.6325 111.6608 108.107 108.9156 105.9361 120.8205 121.1261 118.0477 110.256 122.8433 126.9001 121.4742 119.8511 118.6748 121.5329 119.6039 118.8601 114.3427 121.9053 123.7519 118.8172 120.6687 120.5141 118.7822 120.6504 120.5667 119.2963 119.3617 121.3419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 161.2848 -77.6615 43.6222 -177.9073 -0.1502 68.1522 -52.971 -169.5539 -109.0922 129.7846 13.2017 0.257 179.9804 177.7469 -2.5296 -0.0022 -179.939 -0.2405 -179.9499 0.1505 -179.914 172.7259 -66.3193 52.3804 51.3981 172.3529 -68.9474 -70.7912 50.1636 168.8633 29.588 -93.1601 152.3795 147.4198 24.6717 -89.7887 -90.5315 146.7204 32.26 -67.0949 52.1573 173.0701 177.9279 -62.8198 58.0929 55.1073 174.3595 -64.7277 177.1891 58.5002 -63.853 54.7285 -63.9603 173.6865 -62.0425 179.2687 56.9155 -71.5265 169.7313 50.5079 51.1988 -67.5434 173.2331 168.6791 49.9369 -69.2866 58.1398 177.4796 -63.1642 -63.8354 55.5044 174.8606 178.9046 -61.7556 57.6006 -74.7552 165.3631 50.0877 49.0459 -70.8357 173.8888 162.5984 42.7167 -72.5587 -59.6867 121.1972 59.3788 -119.7373 174.0502 -5.0659 -179.8178 0.2152 -0.6751 179.3578 179.7199 -0.9333 0.58 179.9268 0.2473 -179.8656 -179.7853 0.1018 -0.0599 179.6338 -179.4115 0.2822 -179.8296 0.2998 0.2832 -179.5874 179.7378 -0.3917 0.0439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1873.6669826584 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550208083 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.253915 0.000000 8.533680 2.972445 0.000000 8.000968 2.934392 1.361432 0.000000 9.311099 4.801717 2.191351 2.254357 0.000000 7.194771 1.437144 2.510649 3.128714 4.498801 0.000000 7.685453 2.406068 3.881038 4.575060 5.963516 1.578587 0.000000 6.879302 2.479462 2.959174 3.654201 4.380529 1.559247 2.589000 0.000000 8.491688 2.420046 1.460589 2.453659 3.619583 1.550518 2.561459 2.549354 0.000000 8.776475 3.784494 4.457982 5.462837 6.382659 2.578357 1.541611 2.981843 3.151958 0.000000 8.517627 2.957746 4.319576 4.876959 6.510184 2.572915 1.543146 3.950429 2.929415 2.502133 0.000000 6.656415 2.781955 5.052126 5.513905 7.020070 2.548998 1.543162 3.125500 3.907929 2.507475 2.491267 0.000000 6.079892 2.887393 3.227545 3.463713 3.992267 2.653696 3.939849 1.543331 3.451045 4.518660 5.186118 4.206962 0.000000 4.565642 3.010806 4.361703 4.244062 5.160558 3.354108 4.408531 2.580359 4.468313 5.252841 5.596503 4.171054 1.514259 0.000000 9.285128 4.180832 1.342507 2.206435 1.328450 3.552475 4.891548 3.510053 2.539177 5.154806 5.467608 6.075110 3.575966 4.913853 0.000000 4.028216 3.820937 5.531219 5.555529 6.451825 4.046962 4.687347 3.167359 5.386997 5.388227 5.986075 4.041524 2.534399 1.399511 6.083994 0.000000 4.028677 3.228634 4.670131 4.129880 5.283862 4.038638 5.180740 3.671394 4.977344 6.259182 6.106917 4.938545 2.536753 1.397804 5.311438 2.398367 0.000000 8.517803 4.124201 2.101407 1.324310 1.358414 4.226221 5.737068 4.386406 3.502021 6.471418 6.145377 6.664429 3.874249 4.733318 2.103862 6.106922 4.548307 0.000000 2.735453 4.626457 6.683561 6.525817 7.592031 5.133788 5.626204 4.476496 6.524316 6.456040 6.783839 4.703123 3.823445 2.436260 7.322147 1.393127 2.784547 7.091978 0.000000 2.735546 4.147404 5.984052 5.352142 6.617889 5.128972 6.049662 4.851406 6.188441 7.208204 6.893935 5.502892 3.825974 2.436229 6.688110 2.785331 1.393999 5.789844 2.424096 0.000000 1.771348 4.746530 6.856742 6.420936 7.644482 5.578641 6.227219 5.158492 6.852320 7.275676 7.187088 5.381080 4.308550 2.794304 7.562233 2.396399 2.395881 6.938759 1.390735 1.389762 0.000000 6.607901 2.999801 4.024350 4.694560 5.445067 2.178857 2.585480 1.089267 3.420885 2.791490 4.106347 2.668256 2.137929 2.719481 4.564963 2.782999 3.981741 5.451568 4.048024 4.959375 4.965678 0.000000 7.889663 3.349172 2.875438 3.873730 4.096416 2.163393 3.053867 1.093574 2.558824 2.957909 4.343324 3.873992 2.153155 3.474259 3.072322 4.053249 4.571391 4.430938 5.415923 5.819185 6.151447 1.738560 0.000000 8.852703 2.611302 2.057996 2.663160 4.170245 2.178327 2.813689 3.495508 1.087982 3.594621 2.576798 4.153426 4.347755 5.173705 3.234876 6.095693 5.486043 3.835887 7.110111 6.591061 7.309814 4.280268 3.620689 0.000000 9.310040 3.369966 2.057180 3.309602 3.918427 2.190970 2.789814 2.836387 1.088306 2.807397 3.206913 4.262200 3.948611 5.134446 2.644203 5.934777 5.825915 4.144273 7.158686 7.069361 7.638923 3.591905 2.445704 1.772849 0.000000 9.290403 4.563469 5.464722 6.433271 7.438100 3.521308 2.163424 4.008488 4.091496 1.094098 2.677088 2.744334 5.525979 6.123830 6.197792 6.104820 7.112363 7.494454 7.050505 7.949670 7.903906 3.666353 4.028818 4.348138 3.733214 0.000000 9.591895 4.166957 4.101396 5.259635 5.950021 2.838571 2.203948 3.289852 2.838163 1.093545 2.801448 3.483705 4.802291 5.771100 4.652912 6.098029 6.735949 6.186315 7.257420 7.808411 8.019870 3.390692 2.955323 3.272705 2.165914 1.759803 0.000000 8.504896 4.119731 4.741887 5.765069 6.448013 2.881870 2.204139 2.682390 3.644455 1.092276 3.476627 2.752060 4.159677 4.908528 5.259352 4.883329 6.079648 6.645138 6.009586 7.027933 6.978384 2.224089 2.569966 4.313651 3.279049 1.760690 1.769890 0.000000 9.447897 3.536753 4.098317 4.800674 6.248547 2.937268 2.204930 4.304049 2.709890 2.700652 1.093298 3.462905 5.576706 6.215868 5.147858 6.739615 6.730988 6.006697 7.647536 7.641902 8.045037 4.623481 4.457206 2.197653 2.756888 2.912335 2.555393 3.754481 0.000000 8.890626 3.856892 5.399460 5.963944 7.587617 3.513658 2.168759 4.748802 3.987449 2.790278 1.093890 2.630139 6.036802 6.332952 6.515583 6.527357 6.884070 7.236205 7.216463 7.546146 7.684102 4.696376 5.143109 3.641830 4.140601 2.517165 3.235969 3.758729 1.758070 0.000000 8.068946 2.587523 4.307204 4.556709 6.458033 2.754261 2.191626 4.253841 3.113078 3.467728 1.092292 2.818293 5.242036 5.468031 5.580517 5.961803 5.731311 5.875058 6.626798 6.420156 6.822590 4.514855 4.810419 2.549655 3.693405 3.720449 3.774432 4.347645 1.774153 1.767350 0.000000 6.155803 3.116407 5.253606 5.733751 7.022018 2.800747 2.206876 2.790199 4.284844 2.809738 3.471743 1.092192 3.730072 3.601001 6.125266 3.216312 4.567682 6.754257 3.938623 5.114809 4.827338 2.029431 3.574344 4.757431 4.589805 3.172005 3.817671 2.610770 4.351952 3.669145 3.814569 0.000000 7.315696 3.802736 5.969928 6.500802 7.993062 3.501548 2.166457 4.079808 4.712173 2.692613 2.723838 1.094099 5.243758 5.200889 6.978664 4.913279 5.980633 7.677424 5.456484 6.445884 6.192486 3.512850 4.698579 4.856870 4.920777 2.472264 3.718599 3.004323 3.677387 2.404329 3.201369 1.762625 0.000000 6.004648 2.469599 5.191844 5.385738 7.135363 2.822942 2.190797 3.579243 4.174583 3.471942 2.719500 1.091123 4.366198 4.044995 6.332703 3.990028 4.523596 6.576944 4.418328 4.912533 4.848140 3.284795 4.482920 4.259116 4.757280 3.723188 4.349097 3.787606 3.777365 2.906600 2.605978 1.764610 1.768880 0.000000 6.501557 3.958688 3.882791 4.246599 4.236460 3.531533 4.699850 2.133250 4.204454 4.989827 6.044720 4.949477 1.095789 2.127237 3.879980 2.805089 3.224246 4.401347 4.121803 4.421301 4.761143 2.495316 2.327642 5.193663 4.490460 5.994585 5.221082 4.429075 6.379532 6.854625 6.214999 4.315876 5.915171 5.241304 0.000000 6.516908 2.938628 2.585163 2.586499 3.041479 2.873297 4.376441 2.193302 3.234799 5.051512 5.405333 4.866232 1.089621 2.133076 2.864199 3.413377 2.597202 2.822003 4.567559 3.988959 4.775592 3.058517 2.590401 4.059418 3.844936 6.100341 5.157609 4.856654 5.661244 6.365923 5.339434 4.573258 5.932938 4.913229 1.744617 0.000000 6.360929 0.969068 2.515137 2.120829 4.103365 1.977295 3.246682 2.790360 2.459629 4.517866 3.696628 3.741184 2.793477 2.999817 3.698830 4.086421 2.937185 3.270671 4.894413 3.976469 4.829522 3.530905 3.552452 2.645929 3.508365 5.374721 4.739214 4.817453 4.091832 4.670394 3.239351 3.990195 4.769829 3.403523 3.869683 2.495092 0.000000 9.938575 4.799893 2.130004 3.234105 2.156243 3.885826 5.023011 3.670224 2.871476 4.955016 5.673796 6.277664 3.978651 5.437283 1.078754 6.464282 6.043486 3.160975 7.781232 7.432628 8.183987 4.617760 2.933137 3.656325 2.545806 5.971839 4.317620 4.978733 5.263060 6.652079 5.980350 6.281026 7.092830 6.704565 4.080462 3.490977 4.485138 0.000000 4.872831 4.230554 5.740048 6.008653 6.721509 4.103468 4.538404 3.012056 5.457515 4.943435 5.969423 3.895601 2.739063 2.155771 6.197376 1.084962 3.387088 6.568722 2.137401 3.870198 3.374637 2.335539 3.736374 6.253505 5.819633 5.612646 5.682388 4.266976 6.690216 6.431884 6.138775 2.904015 4.650865 4.121637 2.754734 3.780908 4.622378 6.399384 0.000000 4.875596 3.216786 4.142626 3.367367 4.541320 4.078430 5.403286 3.897045 4.700244 6.516861 6.172781 5.429910 2.739393 2.151536 4.754310 3.385694 1.084889 3.660351 3.869376 2.140127 3.375279 4.462135 4.679978 5.133901 5.610218 7.428949 6.842041 6.447921 6.662976 7.054446 5.720152 5.212745 6.504700 5.001305 3.479836 2.345102 2.618574 5.610579 4.290678 0.000000 8.501842 4.755744 3.141907 2.104696 2.153963 5.093386 6.610856 5.243901 4.485981 7.450852 6.970100 7.421182 4.517219 5.136695 3.146972 6.535815 4.677295 1.079359 7.378507 5.778259 7.037026 6.271147 5.387675 4.715412 5.194798 8.462941 7.219394 7.617916 6.885826 8.051909 6.577075 7.497382 8.457542 7.212971 5.026434 3.434959 3.821054 4.175499 7.122559 3.663601 0.000000 2.873326 5.467270 7.601257 7.531723 8.567626 5.872404 6.144846 5.177356 7.328982 6.847840 7.324990 5.046242 4.690787 3.417489 8.228542 2.157147 3.867665 8.125029 1.083124 3.404303 2.153366 4.561681 6.068820 7.920981 7.887336 7.322228 7.729849 6.326081 8.237504 7.625449 7.242620 4.201583 5.628203 4.835249 4.873599 5.527535 5.841980 8.608772 2.466287 4.952487 8.444242 0.000000 2.874824 4.733342 6.483790 5.655559 6.989337 5.861842 6.817325 5.743108 6.789908 8.066223 7.500771 6.315881 4.693663 3.416920 7.206858 3.868442 2.157733 6.021843 3.404809 1.083113 2.153034 5.944809 6.696372 7.076951 7.740361 8.801574 8.626410 7.969751 8.224096 8.167277 6.900207 6.041286 7.245745 5.613369 5.318794 4.665761 4.434225 8.042737 4.953298 2.469887 5.828287 4.297629 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014439 0.1761269 0.1396530 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= 602 RedAO= T EigKep= 1.79D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.66D-07 NBFU= 600 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95680345292 -1322.95680345 1 1.318005318598e+03 -6.846476117344e+03 2.331906797533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13298 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= 830000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.25D-14 1.00D-09 XBig12= 2.16D+02 5.89D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.25D-14 1.00D-09 XBig12= 3.24D+01 1.03D+00. 129 vectors produced by pass 2 Test12= 4.25D-14 1.00D-09 XBig12= 2.57D-01 4.08D-02. 129 vectors produced by pass 3 Test12= 4.25D-14 1.00D-09 XBig12= 1.38D-03 3.02D-03. 129 vectors produced by pass 4 Test12= 4.25D-14 1.00D-09 XBig12= 3.09D-06 2.23D-04. 110 vectors produced by pass 5 Test12= 4.25D-14 1.00D-09 XBig12= 5.51D-09 9.20D-06. 34 vectors produced by pass 6 Test12= 4.25D-14 1.00D-09 XBig12= 7.69D-12 2.88D-07. 3 vectors produced by pass 7 Test12= 4.25D-14 1.00D-09 XBig12= 8.41D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 792 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.361 -13.698 299.929 33.349 18.909 267.948 346.922 -16.921 326.224 42.767 25.685 309.718 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT153680.600S Mon Aug 30 14:54:45 2021 2.14483077e+00 1.06004590e+00 1.16334045e+00 3.26361134e+02 -1.36983991e+01 2.99928990e+02 3.33488450e+01 1.89090895e+01 2.67947811e+02 -16.1635 0.0009 0.0012 0.0015 9.9505 13.1456 23.5327 29.4670 51.9674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1357 27.5229 51.5201 61.5335 67.4019 74.6824 90.7030 121.7069 157.3378 190.2663 222.5911 228.0719 263.1074 265.7709 278.8482 290.3813 305.7354 332.0134 339.5038 353.7091 371.4889 377.0087 381.5425 405.9702 415.0445 428.2004 436.6816 454.0693 494.6676 519.4443 544.2969 566.8367 624.4055 645.3392 662.9581 690.2935 711.4341 723.3285 754.6371 789.8387 819.2095 832.4297 836.9751 883.3088 892.8726 907.0914 914.2219 940.2386 943.6002 945.8942 957.8008 966.2611 974.0578 979.8299 985.7001 1025.2761 1027.7943 1032.5549 1037.9956 1065.5979 1093.1903 1101.7793 1127.6664 1140.1140 1149.9674 1206.5831 1207.7074 1217.0916 1221.9932 1230.0668 1239.4433 1247.9653 1251.2680 1288.8254 1295.8680 1320.2456 1333.4499 1337.7438 1356.4508 1372.3770 1381.2404 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0.790 1.409 0.865 27 0.797 1.390 0.837 28 0.813 1.352 0.784 29 0.850 1.262 0.672 30 0.874 1.207 0.611 31 0.899 1.152 0.556 32 0.923 1.103 0.510 0.982834e+23 22.992480 52.942142 0.531855e+08 7.725793 17.789296 0.100000e+01 0.000000 0.000000 0.211577e+09 8.325469 19.170102 0.873409e+07 6.941218 15.982744 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1322.9568035 1.198E-9 9.959E-6 0.3615823 0.3819431 -1322.5748603 -1322.5739161 -1322.6452083 6.0336517,-10.3661545,4.3325028,-1.9002859,5.2065077,-4.5959629 C01 [X(C16H22Cl1N3O1)] -2.3092771 -0.6687863 -1.1390003 -0.5256456 -0.4589679 -0.2100548 -0.4789428 -0.6740049 -0.2088171 -0.2260642 -0.2195925 -0.2230879 -1.0801891 -0.153048 -0.2443172 -0.0198303 -0.7586325 0.0149429 -0.1443153 0.0437413 -0.9732908 -0.4220606 0.4163248 0.1415265 0.2453043 -0.5693383 -0.0427129 0.068806 0.066707 -0.0419104 -0.175521 -0.2004817 -0.0368843 0.0607369 -0.6530659 -0.1723079 0.0736359 -0.3585182 -0.5428529 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0.000006876 0.000007517 -0.000002870 0.000004599 -0.000008173 0.000006323 -0.000001528 -0.000008545 0.000006347 0.000012368 -0.000005243 0.000016184 -0.000008843 0.000012424 -0.000009375 0.000002058 -0.000009130 -0.000015235 0.000000430 0.000006361 -0.000009972 -0.000014851 0.000005788 -0.000005422 -0.000015059 -0.000014359 -0.000000428 -0.000006833 0.000009894 -0.000021932 -0.000004084 0.000023122 -0.000002238 0.000021025 0.000008208 0.000013521 -0.000003051 -0.000011545 0.000002930 0.000002134 0.000011610 0.000000051 -0.000002456 0.000001807 -0.000011922 -0.000000597 -0.000000991 -0.000000068 -0.000009666 0.000006357 -0.000001359 -0.000002580 0.000002119 0.000013660 -0.000001290 -0.000006145 0.000004214 0.000000386 0.000007262 0.000003925 -0.000001756 -0.000009168 0.000008743 0.000000383 -0.000008380 0.000014315 0.000010801 -0.000009279 0.000012892 -0.000001263 0.000004997 0.000002390 -0.000000683 0.000002105 0.000011169 0.000003120 -0.000002975 0.000011898 -0.000005688 0.000008936 -0.000007424 0.000003821 -0.000002818 -0.000005202 0.000001631 -0.000004518 -0.000000327 -0.000003345 0.000000991 -0.000015155 -0.000012230 0.000007187 0.000000445 -0.000000068 -0.000007260 -0.000005353 0.000007147 -0.000003016 -0.000017382 -0.000004925 0.000005210 0.000006924 0.000002294 -0.000004199 -0.000004602 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF24/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 tebuconazole CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 623 A 602 A 602 949 623 82 82 1873.6669826584 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550208083 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.253915 0.000000 8.533680 2.972445 0.000000 8.000968 2.934392 1.361432 0.000000 9.311099 4.801717 2.191351 2.254357 0.000000 7.194771 1.437144 2.510649 3.128714 4.498801 0.000000 7.685453 2.406068 3.881038 4.575060 5.963516 1.578587 0.000000 6.879302 2.479462 2.959174 3.654201 4.380529 1.559247 2.589000 0.000000 8.491688 2.420046 1.460589 2.453659 3.619583 1.550518 2.561459 2.549354 0.000000 8.776475 3.784494 4.457982 5.462837 6.382659 2.578357 1.541611 2.981843 3.151958 0.000000 8.517627 2.957746 4.319576 4.876959 6.510184 2.572915 1.543146 3.950429 2.929415 2.502133 0.000000 6.656415 2.781955 5.052126 5.513905 7.020070 2.548998 1.543162 3.125500 3.907929 2.507475 2.491267 0.000000 6.079892 2.887393 3.227545 3.463713 3.992267 2.653696 3.939849 1.543331 3.451045 4.518660 5.186118 4.206962 0.000000 4.565642 3.010806 4.361703 4.244062 5.160558 3.354108 4.408531 2.580359 4.468313 5.252841 5.596503 4.171054 1.514259 0.000000 9.285128 4.180832 1.342507 2.206435 1.328450 3.552475 4.891548 3.510053 2.539177 5.154806 5.467608 6.075110 3.575966 4.913853 0.000000 4.028216 3.820937 5.531219 5.555529 6.451825 4.046962 4.687347 3.167359 5.386997 5.388227 5.986075 4.041524 2.534399 1.399511 6.083994 0.000000 4.028677 3.228634 4.670131 4.129880 5.283862 4.038638 5.180740 3.671394 4.977344 6.259182 6.106917 4.938545 2.536753 1.397804 5.311438 2.398367 0.000000 8.517803 4.124201 2.101407 1.324310 1.358414 4.226221 5.737068 4.386406 3.502021 6.471418 6.145377 6.664429 3.874249 4.733318 2.103862 6.106922 4.548307 0.000000 2.735453 4.626457 6.683561 6.525817 7.592031 5.133788 5.626204 4.476496 6.524316 6.456040 6.783839 4.703123 3.823445 2.436260 7.322147 1.393127 2.784547 7.091978 0.000000 2.735546 4.147404 5.984052 5.352142 6.617889 5.128972 6.049662 4.851406 6.188441 7.208204 6.893935 5.502892 3.825974 2.436229 6.688110 2.785331 1.393999 5.789844 2.424096 0.000000 1.771348 4.746530 6.856742 6.420936 7.644482 5.578641 6.227219 5.158492 6.852320 7.275676 7.187088 5.381080 4.308550 2.794304 7.562233 2.396399 2.395881 6.938759 1.390735 1.389762 0.000000 6.607901 2.999801 4.024350 4.694560 5.445067 2.178857 2.585480 1.089267 3.420885 2.791490 4.106347 2.668256 2.137929 2.719481 4.564963 2.782999 3.981741 5.451568 4.048024 4.959375 4.965678 0.000000 7.889663 3.349172 2.875438 3.873730 4.096416 2.163393 3.053867 1.093574 2.558824 2.957909 4.343324 3.873992 2.153155 3.474259 3.072322 4.053249 4.571391 4.430938 5.415923 5.819185 6.151447 1.738560 0.000000 8.852703 2.611302 2.057996 2.663160 4.170245 2.178327 2.813689 3.495508 1.087982 3.594621 2.576798 4.153426 4.347755 5.173705 3.234876 6.095693 5.486043 3.835887 7.110111 6.591061 7.309814 4.280268 3.620689 0.000000 9.310040 3.369966 2.057180 3.309602 3.918427 2.190970 2.789814 2.836387 1.088306 2.807397 3.206913 4.262200 3.948611 5.134446 2.644203 5.934777 5.825915 4.144273 7.158686 7.069361 7.638923 3.591905 2.445704 1.772849 0.000000 9.290403 4.563469 5.464722 6.433271 7.438100 3.521308 2.163424 4.008488 4.091496 1.094098 2.677088 2.744334 5.525979 6.123830 6.197792 6.104820 7.112363 7.494454 7.050505 7.949670 7.903906 3.666353 4.028818 4.348138 3.733214 0.000000 9.591895 4.166957 4.101396 5.259635 5.950021 2.838571 2.203948 3.289852 2.838163 1.093545 2.801448 3.483705 4.802291 5.771100 4.652912 6.098029 6.735949 6.186315 7.257420 7.808411 8.019870 3.390692 2.955323 3.272705 2.165914 1.759803 0.000000 8.504896 4.119731 4.741887 5.765069 6.448013 2.881870 2.204139 2.682390 3.644455 1.092276 3.476627 2.752060 4.159677 4.908528 5.259352 4.883329 6.079648 6.645138 6.009586 7.027933 6.978384 2.224089 2.569966 4.313651 3.279049 1.760690 1.769890 0.000000 9.447897 3.536753 4.098317 4.800674 6.248547 2.937268 2.204930 4.304049 2.709890 2.700652 1.093298 3.462905 5.576706 6.215868 5.147858 6.739615 6.730988 6.006697 7.647536 7.641902 8.045037 4.623481 4.457206 2.197653 2.756888 2.912335 2.555393 3.754481 0.000000 8.890626 3.856892 5.399460 5.963944 7.587617 3.513658 2.168759 4.748802 3.987449 2.790278 1.093890 2.630139 6.036802 6.332952 6.515583 6.527357 6.884070 7.236205 7.216463 7.546146 7.684102 4.696376 5.143109 3.641830 4.140601 2.517165 3.235969 3.758729 1.758070 0.000000 8.068946 2.587523 4.307204 4.556709 6.458033 2.754261 2.191626 4.253841 3.113078 3.467728 1.092292 2.818293 5.242036 5.468031 5.580517 5.961803 5.731311 5.875058 6.626798 6.420156 6.822590 4.514855 4.810419 2.549655 3.693405 3.720449 3.774432 4.347645 1.774153 1.767350 0.000000 6.155803 3.116407 5.253606 5.733751 7.022018 2.800747 2.206876 2.790199 4.284844 2.809738 3.471743 1.092192 3.730072 3.601001 6.125266 3.216312 4.567682 6.754257 3.938623 5.114809 4.827338 2.029431 3.574344 4.757431 4.589805 3.172005 3.817671 2.610770 4.351952 3.669145 3.814569 0.000000 7.315696 3.802736 5.969928 6.500802 7.993062 3.501548 2.166457 4.079808 4.712173 2.692613 2.723838 1.094099 5.243758 5.200889 6.978664 4.913279 5.980633 7.677424 5.456484 6.445884 6.192486 3.512850 4.698579 4.856870 4.920777 2.472264 3.718599 3.004323 3.677387 2.404329 3.201369 1.762625 0.000000 6.004648 2.469599 5.191844 5.385738 7.135363 2.822942 2.190797 3.579243 4.174583 3.471942 2.719500 1.091123 4.366198 4.044995 6.332703 3.990028 4.523596 6.576944 4.418328 4.912533 4.848140 3.284795 4.482920 4.259116 4.757280 3.723188 4.349097 3.787606 3.777365 2.906600 2.605978 1.764610 1.768880 0.000000 6.501557 3.958688 3.882791 4.246599 4.236460 3.531533 4.699850 2.133250 4.204454 4.989827 6.044720 4.949477 1.095789 2.127237 3.879980 2.805089 3.224246 4.401347 4.121803 4.421301 4.761143 2.495316 2.327642 5.193663 4.490460 5.994585 5.221082 4.429075 6.379532 6.854625 6.214999 4.315876 5.915171 5.241304 0.000000 6.516908 2.938628 2.585163 2.586499 3.041479 2.873297 4.376441 2.193302 3.234799 5.051512 5.405333 4.866232 1.089621 2.133076 2.864199 3.413377 2.597202 2.822003 4.567559 3.988959 4.775592 3.058517 2.590401 4.059418 3.844936 6.100341 5.157609 4.856654 5.661244 6.365923 5.339434 4.573258 5.932938 4.913229 1.744617 0.000000 6.360929 0.969068 2.515137 2.120829 4.103365 1.977295 3.246682 2.790360 2.459629 4.517866 3.696628 3.741184 2.793477 2.999817 3.698830 4.086421 2.937185 3.270671 4.894413 3.976469 4.829522 3.530905 3.552452 2.645929 3.508365 5.374721 4.739214 4.817453 4.091832 4.670394 3.239351 3.990195 4.769829 3.403523 3.869683 2.495092 0.000000 9.938575 4.799893 2.130004 3.234105 2.156243 3.885826 5.023011 3.670224 2.871476 4.955016 5.673796 6.277664 3.978651 5.437283 1.078754 6.464282 6.043486 3.160975 7.781232 7.432628 8.183987 4.617760 2.933137 3.656325 2.545806 5.971839 4.317620 4.978733 5.263060 6.652079 5.980350 6.281026 7.092830 6.704565 4.080462 3.490977 4.485138 0.000000 4.872831 4.230554 5.740048 6.008653 6.721509 4.103468 4.538404 3.012056 5.457515 4.943435 5.969423 3.895601 2.739063 2.155771 6.197376 1.084962 3.387088 6.568722 2.137401 3.870198 3.374637 2.335539 3.736374 6.253505 5.819633 5.612646 5.682388 4.266976 6.690216 6.431884 6.138775 2.904015 4.650865 4.121637 2.754734 3.780908 4.622378 6.399384 0.000000 4.875596 3.216786 4.142626 3.367367 4.541320 4.078430 5.403286 3.897045 4.700244 6.516861 6.172781 5.429910 2.739393 2.151536 4.754310 3.385694 1.084889 3.660351 3.869376 2.140127 3.375279 4.462135 4.679978 5.133901 5.610218 7.428949 6.842041 6.447921 6.662976 7.054446 5.720152 5.212745 6.504700 5.001305 3.479836 2.345102 2.618574 5.610579 4.290678 0.000000 8.501842 4.755744 3.141907 2.104696 2.153963 5.093386 6.610856 5.243901 4.485981 7.450852 6.970100 7.421182 4.517219 5.136695 3.146972 6.535815 4.677295 1.079359 7.378507 5.778259 7.037026 6.271147 5.387675 4.715412 5.194798 8.462941 7.219394 7.617916 6.885826 8.051909 6.577075 7.497382 8.457542 7.212971 5.026434 3.434959 3.821054 4.175499 7.122559 3.663601 0.000000 2.873326 5.467270 7.601257 7.531723 8.567626 5.872404 6.144846 5.177356 7.328982 6.847840 7.324990 5.046242 4.690787 3.417489 8.228542 2.157147 3.867665 8.125029 1.083124 3.404303 2.153366 4.561681 6.068820 7.920981 7.887336 7.322228 7.729849 6.326081 8.237504 7.625449 7.242620 4.201583 5.628203 4.835249 4.873599 5.527535 5.841980 8.608772 2.466287 4.952487 8.444242 0.000000 2.874824 4.733342 6.483790 5.655559 6.989337 5.861842 6.817325 5.743108 6.789908 8.066223 7.500771 6.315881 4.693663 3.416920 7.206858 3.868442 2.157733 6.021843 3.404809 1.083113 2.153034 5.944809 6.696372 7.076951 7.740361 8.801574 8.626410 7.969751 8.224096 8.167277 6.900207 6.041286 7.245745 5.613369 5.318794 4.665761 4.434225 8.042737 4.953298 2.469887 5.828287 4.297629 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014439 0.1761269 0.1396530 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= 602 RedAO= T EigKep= 1.79D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.66D-07 NBFU= 600 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95680345303 -1322.95680345 1 1.318005318971e+03 -6.846476116222e+03 2.331906796037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. PT1384S Mon Aug 30 14:56:22 2021 GINC-COPERNICIO PAULAPLA 30-Aug-2021 0 Wavefunction tebuconazole CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9568035 RMSD=1.575e-09 Dipole=-2.3092773,-0.6687861,-1.1390007 Quadrupole=6.033648,-10.366152,4.332504,-1.9002874,5.206505,-4.595965 PG=C01 [X(C16H22Cl1N3O1)] 0 4.2023992624 3.6475779817 0.5189757013 0 -0.7849711459 -0.0741413784 1.1405845161 0 -1.2929779299 -2.8772217638 0.2919971044 0 -0.2599332234 -2.9609773308 1.1747771354 0 -0.0813530445 -4.5688870649 -0.3952103952 0 -1.7241021015 -0.4108571454 0.1061575531 0 -2.8741505496 0.6660340106 0.2042978287 0 -1.0565286011 -0.3958532074 -1.302874462 0 -2.2938155127 -1.8201853382 0.4116530662 0 -3.8687177708 0.5367831446 -0.9664688989 0 -3.6563631491 0.5211509617 1.5265877726 0 -2.2579435135 2.0805799246 0.1778782062 0 0.4462326816 -0.737544542 -1.3854933873 0 1.3805947566 0.3537385444 -0.9069013651 0 -1.1658295306 -3.840029745 -0.6349117595 0 1.3821104622 1.6141569525 -1.5151572187 0 2.2782238347 0.1283948688 0.1406374279 0 0.43747986 -3.9903763269 0.71898213 0 2.2384676564 2.6267294356 -1.088365265 0 3.1461004792 1.1250403544 0.5841695761 0 3.1111704156 2.3677940278 -0.0369445809 0 -1.1920870173 0.5846671872 -1.7575243908 0 -1.6026883579 -1.0945230052 -1.9427759536 0 -2.6700695582 -1.8575319017 1.4318212383 0 -3.0997209482 -2.0730944542 -0.2746151107 0 -4.6746337428 1.2649601078 -0.8349097985 0 -4.3329801335 -0.4522868209 -1.011663055 0 -3.4038055782 0.7386773991 -1.9340236222 0 -4.2861856548 -0.372372362 1.5420518485 0 -4.3193650731 1.3817957964 1.6543173356 0 -2.982868554 0.486136699 2.3858207404 0 -1.6662436753 2.2641448538 -0.7216099902 0 -3.0598767091 2.8245118877 0.2006816398 0 -1.6138831981 2.2501082663 1.0421673655 0 0.6654404384 -0.9349694464 -2.4408249134 0 0.6787840674 -1.6598844129 -0.8540016966 0 -0.2277006859 -0.8456020642 1.3233165658 0 -1.8697513063 -3.9721594698 -1.4416006974 0 0.7047190795 1.817561239 -2.3379029802 0 2.2976778085 -0.8391728194 0.6309631071 0 1.3397805762 -4.3283540957 1.2054388929 0 2.2271607221 3.598210858 -1.5671691949 0 3.831840078 0.9366514702 1.4011173459 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF24/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 tebuconazole CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 623 A 602 A 602 949 623 82 82 1873.6669826584 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550208083 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.253915 0.000000 8.533680 2.972445 0.000000 8.000968 2.934392 1.361432 0.000000 9.311099 4.801717 2.191351 2.254357 0.000000 7.194771 1.437144 2.510649 3.128714 4.498801 0.000000 7.685453 2.406068 3.881038 4.575060 5.963516 1.578587 0.000000 6.879302 2.479462 2.959174 3.654201 4.380529 1.559247 2.589000 0.000000 8.491688 2.420046 1.460589 2.453659 3.619583 1.550518 2.561459 2.549354 0.000000 8.776475 3.784494 4.457982 5.462837 6.382659 2.578357 1.541611 2.981843 3.151958 0.000000 8.517627 2.957746 4.319576 4.876959 6.510184 2.572915 1.543146 3.950429 2.929415 2.502133 0.000000 6.656415 2.781955 5.052126 5.513905 7.020070 2.548998 1.543162 3.125500 3.907929 2.507475 2.491267 0.000000 6.079892 2.887393 3.227545 3.463713 3.992267 2.653696 3.939849 1.543331 3.451045 4.518660 5.186118 4.206962 0.000000 4.565642 3.010806 4.361703 4.244062 5.160558 3.354108 4.408531 2.580359 4.468313 5.252841 5.596503 4.171054 1.514259 0.000000 9.285128 4.180832 1.342507 2.206435 1.328450 3.552475 4.891548 3.510053 2.539177 5.154806 5.467608 6.075110 3.575966 4.913853 0.000000 4.028216 3.820937 5.531219 5.555529 6.451825 4.046962 4.687347 3.167359 5.386997 5.388227 5.986075 4.041524 2.534399 1.399511 6.083994 0.000000 4.028677 3.228634 4.670131 4.129880 5.283862 4.038638 5.180740 3.671394 4.977344 6.259182 6.106917 4.938545 2.536753 1.397804 5.311438 2.398367 0.000000 8.517803 4.124201 2.101407 1.324310 1.358414 4.226221 5.737068 4.386406 3.502021 6.471418 6.145377 6.664429 3.874249 4.733318 2.103862 6.106922 4.548307 0.000000 2.735453 4.626457 6.683561 6.525817 7.592031 5.133788 5.626204 4.476496 6.524316 6.456040 6.783839 4.703123 3.823445 2.436260 7.322147 1.393127 2.784547 7.091978 0.000000 2.735546 4.147404 5.984052 5.352142 6.617889 5.128972 6.049662 4.851406 6.188441 7.208204 6.893935 5.502892 3.825974 2.436229 6.688110 2.785331 1.393999 5.789844 2.424096 0.000000 1.771348 4.746530 6.856742 6.420936 7.644482 5.578641 6.227219 5.158492 6.852320 7.275676 7.187088 5.381080 4.308550 2.794304 7.562233 2.396399 2.395881 6.938759 1.390735 1.389762 0.000000 6.607901 2.999801 4.024350 4.694560 5.445067 2.178857 2.585480 1.089267 3.420885 2.791490 4.106347 2.668256 2.137929 2.719481 4.564963 2.782999 3.981741 5.451568 4.048024 4.959375 4.965678 0.000000 7.889663 3.349172 2.875438 3.873730 4.096416 2.163393 3.053867 1.093574 2.558824 2.957909 4.343324 3.873992 2.153155 3.474259 3.072322 4.053249 4.571391 4.430938 5.415923 5.819185 6.151447 1.738560 0.000000 8.852703 2.611302 2.057996 2.663160 4.170245 2.178327 2.813689 3.495508 1.087982 3.594621 2.576798 4.153426 4.347755 5.173705 3.234876 6.095693 5.486043 3.835887 7.110111 6.591061 7.309814 4.280268 3.620689 0.000000 9.310040 3.369966 2.057180 3.309602 3.918427 2.190970 2.789814 2.836387 1.088306 2.807397 3.206913 4.262200 3.948611 5.134446 2.644203 5.934777 5.825915 4.144273 7.158686 7.069361 7.638923 3.591905 2.445704 1.772849 0.000000 9.290403 4.563469 5.464722 6.433271 7.438100 3.521308 2.163424 4.008488 4.091496 1.094098 2.677088 2.744334 5.525979 6.123830 6.197792 6.104820 7.112363 7.494454 7.050505 7.949670 7.903906 3.666353 4.028818 4.348138 3.733214 0.000000 9.591895 4.166957 4.101396 5.259635 5.950021 2.838571 2.203948 3.289852 2.838163 1.093545 2.801448 3.483705 4.802291 5.771100 4.652912 6.098029 6.735949 6.186315 7.257420 7.808411 8.019870 3.390692 2.955323 3.272705 2.165914 1.759803 0.000000 8.504896 4.119731 4.741887 5.765069 6.448013 2.881870 2.204139 2.682390 3.644455 1.092276 3.476627 2.752060 4.159677 4.908528 5.259352 4.883329 6.079648 6.645138 6.009586 7.027933 6.978384 2.224089 2.569966 4.313651 3.279049 1.760690 1.769890 0.000000 9.447897 3.536753 4.098317 4.800674 6.248547 2.937268 2.204930 4.304049 2.709890 2.700652 1.093298 3.462905 5.576706 6.215868 5.147858 6.739615 6.730988 6.006697 7.647536 7.641902 8.045037 4.623481 4.457206 2.197653 2.756888 2.912335 2.555393 3.754481 0.000000 8.890626 3.856892 5.399460 5.963944 7.587617 3.513658 2.168759 4.748802 3.987449 2.790278 1.093890 2.630139 6.036802 6.332952 6.515583 6.527357 6.884070 7.236205 7.216463 7.546146 7.684102 4.696376 5.143109 3.641830 4.140601 2.517165 3.235969 3.758729 1.758070 0.000000 8.068946 2.587523 4.307204 4.556709 6.458033 2.754261 2.191626 4.253841 3.113078 3.467728 1.092292 2.818293 5.242036 5.468031 5.580517 5.961803 5.731311 5.875058 6.626798 6.420156 6.822590 4.514855 4.810419 2.549655 3.693405 3.720449 3.774432 4.347645 1.774153 1.767350 0.000000 6.155803 3.116407 5.253606 5.733751 7.022018 2.800747 2.206876 2.790199 4.284844 2.809738 3.471743 1.092192 3.730072 3.601001 6.125266 3.216312 4.567682 6.754257 3.938623 5.114809 4.827338 2.029431 3.574344 4.757431 4.589805 3.172005 3.817671 2.610770 4.351952 3.669145 3.814569 0.000000 7.315696 3.802736 5.969928 6.500802 7.993062 3.501548 2.166457 4.079808 4.712173 2.692613 2.723838 1.094099 5.243758 5.200889 6.978664 4.913279 5.980633 7.677424 5.456484 6.445884 6.192486 3.512850 4.698579 4.856870 4.920777 2.472264 3.718599 3.004323 3.677387 2.404329 3.201369 1.762625 0.000000 6.004648 2.469599 5.191844 5.385738 7.135363 2.822942 2.190797 3.579243 4.174583 3.471942 2.719500 1.091123 4.366198 4.044995 6.332703 3.990028 4.523596 6.576944 4.418328 4.912533 4.848140 3.284795 4.482920 4.259116 4.757280 3.723188 4.349097 3.787606 3.777365 2.906600 2.605978 1.764610 1.768880 0.000000 6.501557 3.958688 3.882791 4.246599 4.236460 3.531533 4.699850 2.133250 4.204454 4.989827 6.044720 4.949477 1.095789 2.127237 3.879980 2.805089 3.224246 4.401347 4.121803 4.421301 4.761143 2.495316 2.327642 5.193663 4.490460 5.994585 5.221082 4.429075 6.379532 6.854625 6.214999 4.315876 5.915171 5.241304 0.000000 6.516908 2.938628 2.585163 2.586499 3.041479 2.873297 4.376441 2.193302 3.234799 5.051512 5.405333 4.866232 1.089621 2.133076 2.864199 3.413377 2.597202 2.822003 4.567559 3.988959 4.775592 3.058517 2.590401 4.059418 3.844936 6.100341 5.157609 4.856654 5.661244 6.365923 5.339434 4.573258 5.932938 4.913229 1.744617 0.000000 6.360929 0.969068 2.515137 2.120829 4.103365 1.977295 3.246682 2.790360 2.459629 4.517866 3.696628 3.741184 2.793477 2.999817 3.698830 4.086421 2.937185 3.270671 4.894413 3.976469 4.829522 3.530905 3.552452 2.645929 3.508365 5.374721 4.739214 4.817453 4.091832 4.670394 3.239351 3.990195 4.769829 3.403523 3.869683 2.495092 0.000000 9.938575 4.799893 2.130004 3.234105 2.156243 3.885826 5.023011 3.670224 2.871476 4.955016 5.673796 6.277664 3.978651 5.437283 1.078754 6.464282 6.043486 3.160975 7.781232 7.432628 8.183987 4.617760 2.933137 3.656325 2.545806 5.971839 4.317620 4.978733 5.263060 6.652079 5.980350 6.281026 7.092830 6.704565 4.080462 3.490977 4.485138 0.000000 4.872831 4.230554 5.740048 6.008653 6.721509 4.103468 4.538404 3.012056 5.457515 4.943435 5.969423 3.895601 2.739063 2.155771 6.197376 1.084962 3.387088 6.568722 2.137401 3.870198 3.374637 2.335539 3.736374 6.253505 5.819633 5.612646 5.682388 4.266976 6.690216 6.431884 6.138775 2.904015 4.650865 4.121637 2.754734 3.780908 4.622378 6.399384 0.000000 4.875596 3.216786 4.142626 3.367367 4.541320 4.078430 5.403286 3.897045 4.700244 6.516861 6.172781 5.429910 2.739393 2.151536 4.754310 3.385694 1.084889 3.660351 3.869376 2.140127 3.375279 4.462135 4.679978 5.133901 5.610218 7.428949 6.842041 6.447921 6.662976 7.054446 5.720152 5.212745 6.504700 5.001305 3.479836 2.345102 2.618574 5.610579 4.290678 0.000000 8.501842 4.755744 3.141907 2.104696 2.153963 5.093386 6.610856 5.243901 4.485981 7.450852 6.970100 7.421182 4.517219 5.136695 3.146972 6.535815 4.677295 1.079359 7.378507 5.778259 7.037026 6.271147 5.387675 4.715412 5.194798 8.462941 7.219394 7.617916 6.885826 8.051909 6.577075 7.497382 8.457542 7.212971 5.026434 3.434959 3.821054 4.175499 7.122559 3.663601 0.000000 2.873326 5.467270 7.601257 7.531723 8.567626 5.872404 6.144846 5.177356 7.328982 6.847840 7.324990 5.046242 4.690787 3.417489 8.228542 2.157147 3.867665 8.125029 1.083124 3.404303 2.153366 4.561681 6.068820 7.920981 7.887336 7.322228 7.729849 6.326081 8.237504 7.625449 7.242620 4.201583 5.628203 4.835249 4.873599 5.527535 5.841980 8.608772 2.466287 4.952487 8.444242 0.000000 2.874824 4.733342 6.483790 5.655559 6.989337 5.861842 6.817325 5.743108 6.789908 8.066223 7.500771 6.315881 4.693663 3.416920 7.206858 3.868442 2.157733 6.021843 3.404809 1.083113 2.153034 5.944809 6.696372 7.076951 7.740361 8.801574 8.626410 7.969751 8.224096 8.167277 6.900207 6.041286 7.245745 5.613369 5.318794 4.665761 4.434225 8.042737 4.953298 2.469887 5.828287 4.297629 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014439 0.1761269 0.1396530 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= 602 RedAO= T EigKep= 1.79D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.66D-07 NBFU= 600 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95680345303 -1322.95680345 1 1.318005318971e+03 -6.846476116222e+03 2.331906796037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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 5.0285 246.57 0.0148 0.000 81 83 0.12230 81 84 0.30375 82 83 0.57723 82 84 -0.21216 -1322.77201107 2 Singlet-A 5.4786 226.31 0.1982 0.000 81 83 -0.19580 82 83 0.26315 82 84 0.59081 82 85 0.15940 3 Singlet-A 5.5492 223.43 0.0156 0.000 82 84 -0.17071 82 85 0.66829 4 Singlet-A 5.7173 216.86 0.0004 0.000 82 86 0.51074 82 87 0.44143 5 Singlet-A 5.9555 208.19 0.0043 0.000 82 86 -0.38484 82 87 0.48805 82 88 0.30085 6 Singlet-A 6.0591 204.62 0.0938 0.000 79 83 -0.17579 80 83 0.51988 80 84 -0.10708 81 84 0.34427 82 83 -0.17257 7 Singlet-A 6.1404 201.92 0.0677 0.000 79 84 0.13163 80 83 -0.18408 80 84 -0.38928 80 85 -0.11797 81 83 0.41412 81 84 0.21955 81 85 0.14504 82 83 -0.11114 82 84 0.10529 8 Singlet-A 6.2256 199.15 0.0193 0.000 77 85 0.10484 78 85 0.12998 79 85 0.10394 80 84 0.20930 80 85 -0.33005 81 85 0.44014 82 86 0.12100 82 88 0.25892 9 Singlet-A 6.2371 198.79 0.0231 0.000 80 83 -0.15842 80 85 0.10516 81 85 -0.25034 82 86 0.23114 82 87 -0.11286 82 88 0.52208 82 90 0.12324 10 Singlet-A 6.2998 196.81 0.0344 0.000 77 85 -0.22226 78 85 -0.27778 80 83 0.10214 80 85 0.37467 81 83 0.18866 81 85 0.36440 PT59966.900S Mon Aug 30 15:59:07 2021 GINC-COPERNICIO PAULAPLA 30-Aug-2021 0 Electronic spectrum tebuconazole CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9568035 RMSD=1.665e-09 PG=C01 [X(C16H22Cl1N3O1)] 0 4.2023992624 3.6475779817 0.5189757013 0 -0.7849711459 -0.0741413784 1.1405845161 0 -1.2929779299 -2.8772217638 0.2919971044 0 -0.2599332234 -2.9609773308 1.1747771354 0 -0.0813530445 -4.5688870649 -0.3952103952 0 -1.7241021015 -0.4108571454 0.1061575531 0 -2.8741505496 0.6660340106 0.2042978287 0 -1.0565286011 -0.3958532074 -1.302874462 0 -2.2938155127 -1.8201853382 0.4116530662 0 -3.8687177708 0.5367831446 -0.9664688989 0 -3.6563631491 0.5211509617 1.5265877726 0 -2.2579435135 2.0805799246 0.1778782062 0 0.4462326816 -0.737544542 -1.3854933873 0 1.3805947566 0.3537385444 -0.9069013651 0 -1.1658295306 -3.840029745 -0.6349117595 0 1.3821104622 1.6141569525 -1.5151572187 0 2.2782238347 0.1283948688 0.1406374279 0 0.43747986 -3.9903763269 0.71898213 0 2.2384676564 2.6267294356 -1.088365265 0 3.1461004792 1.1250403544 0.5841695761 0 3.1111704156 2.3677940278 -0.0369445809 0 -1.1920870173 0.5846671872 -1.7575243908 0 -1.6026883579 -1.0945230052 -1.9427759536 0 -2.6700695582 -1.8575319017 1.4318212383 0 -3.0997209482 -2.0730944542 -0.2746151107 0 -4.6746337428 1.2649601078 -0.8349097985 0 -4.3329801335 -0.4522868209 -1.011663055 0 -3.4038055782 0.7386773991 -1.9340236222 0 -4.2861856548 -0.372372362 1.5420518485 0 -4.3193650731 1.3817957964 1.6543173356 0 -2.982868554 0.486136699 2.3858207404 0 -1.6662436753 2.2641448538 -0.7216099902 0 -3.0598767091 2.8245118877 0.2006816398 0 -1.6138831981 2.2501082663 1.0421673655 0 0.6654404384 -0.9349694464 -2.4408249134 0 0.6787840674 -1.6598844129 -0.8540016966 0 -0.2277006859 -0.8456020642 1.3233165658 0 -1.8697513063 -3.9721594698 -1.4416006974 0 0.7047190795 1.817561239 -2.3379029802 0 2.2976778085 -0.8391728194 0.6309631071 0 1.3397805762 -4.3283540957 1.2054388929 0 2.2271607221 3.598210858 -1.5671691949 0 3.831840078 0.9366514702 1.4011173459 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF24/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 tebuconazole CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1151 A 1025 A 1025 1477 1151 82 82 1873.6669826584 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0550208083 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.253915 0.000000 8.533680 2.972445 0.000000 8.000968 2.934392 1.361432 0.000000 9.311099 4.801717 2.191351 2.254357 0.000000 7.194771 1.437144 2.510649 3.128714 4.498801 0.000000 7.685453 2.406068 3.881038 4.575060 5.963516 1.578587 0.000000 6.879302 2.479462 2.959174 3.654201 4.380529 1.559247 2.589000 0.000000 8.491688 2.420046 1.460589 2.453659 3.619583 1.550518 2.561459 2.549354 0.000000 8.776475 3.784494 4.457982 5.462837 6.382659 2.578357 1.541611 2.981843 3.151958 0.000000 8.517627 2.957746 4.319576 4.876959 6.510184 2.572915 1.543146 3.950429 2.929415 2.502133 0.000000 6.656415 2.781955 5.052126 5.513905 7.020070 2.548998 1.543162 3.125500 3.907929 2.507475 2.491267 0.000000 6.079892 2.887393 3.227545 3.463713 3.992267 2.653696 3.939849 1.543331 3.451045 4.518660 5.186118 4.206962 0.000000 4.565642 3.010806 4.361703 4.244062 5.160558 3.354108 4.408531 2.580359 4.468313 5.252841 5.596503 4.171054 1.514259 0.000000 9.285128 4.180832 1.342507 2.206435 1.328450 3.552475 4.891548 3.510053 2.539177 5.154806 5.467608 6.075110 3.575966 4.913853 0.000000 4.028216 3.820937 5.531219 5.555529 6.451825 4.046962 4.687347 3.167359 5.386997 5.388227 5.986075 4.041524 2.534399 1.399511 6.083994 0.000000 4.028677 3.228634 4.670131 4.129880 5.283862 4.038638 5.180740 3.671394 4.977344 6.259182 6.106917 4.938545 2.536753 1.397804 5.311438 2.398367 0.000000 8.517803 4.124201 2.101407 1.324310 1.358414 4.226221 5.737068 4.386406 3.502021 6.471418 6.145377 6.664429 3.874249 4.733318 2.103862 6.106922 4.548307 0.000000 2.735453 4.626457 6.683561 6.525817 7.592031 5.133788 5.626204 4.476496 6.524316 6.456040 6.783839 4.703123 3.823445 2.436260 7.322147 1.393127 2.784547 7.091978 0.000000 2.735546 4.147404 5.984052 5.352142 6.617889 5.128972 6.049662 4.851406 6.188441 7.208204 6.893935 5.502892 3.825974 2.436229 6.688110 2.785331 1.393999 5.789844 2.424096 0.000000 1.771348 4.746530 6.856742 6.420936 7.644482 5.578641 6.227219 5.158492 6.852320 7.275676 7.187088 5.381080 4.308550 2.794304 7.562233 2.396399 2.395881 6.938759 1.390735 1.389762 0.000000 6.607901 2.999801 4.024350 4.694560 5.445067 2.178857 2.585480 1.089267 3.420885 2.791490 4.106347 2.668256 2.137929 2.719481 4.564963 2.782999 3.981741 5.451568 4.048024 4.959375 4.965678 0.000000 7.889663 3.349172 2.875438 3.873730 4.096416 2.163393 3.053867 1.093574 2.558824 2.957909 4.343324 3.873992 2.153155 3.474259 3.072322 4.053249 4.571391 4.430938 5.415923 5.819185 6.151447 1.738560 0.000000 8.852703 2.611302 2.057996 2.663160 4.170245 2.178327 2.813689 3.495508 1.087982 3.594621 2.576798 4.153426 4.347755 5.173705 3.234876 6.095693 5.486043 3.835887 7.110111 6.591061 7.309814 4.280268 3.620689 0.000000 9.310040 3.369966 2.057180 3.309602 3.918427 2.190970 2.789814 2.836387 1.088306 2.807397 3.206913 4.262200 3.948611 5.134446 2.644203 5.934777 5.825915 4.144273 7.158686 7.069361 7.638923 3.591905 2.445704 1.772849 0.000000 9.290403 4.563469 5.464722 6.433271 7.438100 3.521308 2.163424 4.008488 4.091496 1.094098 2.677088 2.744334 5.525979 6.123830 6.197792 6.104820 7.112363 7.494454 7.050505 7.949670 7.903906 3.666353 4.028818 4.348138 3.733214 0.000000 9.591895 4.166957 4.101396 5.259635 5.950021 2.838571 2.203948 3.289852 2.838163 1.093545 2.801448 3.483705 4.802291 5.771100 4.652912 6.098029 6.735949 6.186315 7.257420 7.808411 8.019870 3.390692 2.955323 3.272705 2.165914 1.759803 0.000000 8.504896 4.119731 4.741887 5.765069 6.448013 2.881870 2.204139 2.682390 3.644455 1.092276 3.476627 2.752060 4.159677 4.908528 5.259352 4.883329 6.079648 6.645138 6.009586 7.027933 6.978384 2.224089 2.569966 4.313651 3.279049 1.760690 1.769890 0.000000 9.447897 3.536753 4.098317 4.800674 6.248547 2.937268 2.204930 4.304049 2.709890 2.700652 1.093298 3.462905 5.576706 6.215868 5.147858 6.739615 6.730988 6.006697 7.647536 7.641902 8.045037 4.623481 4.457206 2.197653 2.756888 2.912335 2.555393 3.754481 0.000000 8.890626 3.856892 5.399460 5.963944 7.587617 3.513658 2.168759 4.748802 3.987449 2.790278 1.093890 2.630139 6.036802 6.332952 6.515583 6.527357 6.884070 7.236205 7.216463 7.546146 7.684102 4.696376 5.143109 3.641830 4.140601 2.517165 3.235969 3.758729 1.758070 0.000000 8.068946 2.587523 4.307204 4.556709 6.458033 2.754261 2.191626 4.253841 3.113078 3.467728 1.092292 2.818293 5.242036 5.468031 5.580517 5.961803 5.731311 5.875058 6.626798 6.420156 6.822590 4.514855 4.810419 2.549655 3.693405 3.720449 3.774432 4.347645 1.774153 1.767350 0.000000 6.155803 3.116407 5.253606 5.733751 7.022018 2.800747 2.206876 2.790199 4.284844 2.809738 3.471743 1.092192 3.730072 3.601001 6.125266 3.216312 4.567682 6.754257 3.938623 5.114809 4.827338 2.029431 3.574344 4.757431 4.589805 3.172005 3.817671 2.610770 4.351952 3.669145 3.814569 0.000000 7.315696 3.802736 5.969928 6.500802 7.993062 3.501548 2.166457 4.079808 4.712173 2.692613 2.723838 1.094099 5.243758 5.200889 6.978664 4.913279 5.980633 7.677424 5.456484 6.445884 6.192486 3.512850 4.698579 4.856870 4.920777 2.472264 3.718599 3.004323 3.677387 2.404329 3.201369 1.762625 0.000000 6.004648 2.469599 5.191844 5.385738 7.135363 2.822942 2.190797 3.579243 4.174583 3.471942 2.719500 1.091123 4.366198 4.044995 6.332703 3.990028 4.523596 6.576944 4.418328 4.912533 4.848140 3.284795 4.482920 4.259116 4.757280 3.723188 4.349097 3.787606 3.777365 2.906600 2.605978 1.764610 1.768880 0.000000 6.501557 3.958688 3.882791 4.246599 4.236460 3.531533 4.699850 2.133250 4.204454 4.989827 6.044720 4.949477 1.095789 2.127237 3.879980 2.805089 3.224246 4.401347 4.121803 4.421301 4.761143 2.495316 2.327642 5.193663 4.490460 5.994585 5.221082 4.429075 6.379532 6.854625 6.214999 4.315876 5.915171 5.241304 0.000000 6.516908 2.938628 2.585163 2.586499 3.041479 2.873297 4.376441 2.193302 3.234799 5.051512 5.405333 4.866232 1.089621 2.133076 2.864199 3.413377 2.597202 2.822003 4.567559 3.988959 4.775592 3.058517 2.590401 4.059418 3.844936 6.100341 5.157609 4.856654 5.661244 6.365923 5.339434 4.573258 5.932938 4.913229 1.744617 0.000000 6.360929 0.969068 2.515137 2.120829 4.103365 1.977295 3.246682 2.790360 2.459629 4.517866 3.696628 3.741184 2.793477 2.999817 3.698830 4.086421 2.937185 3.270671 4.894413 3.976469 4.829522 3.530905 3.552452 2.645929 3.508365 5.374721 4.739214 4.817453 4.091832 4.670394 3.239351 3.990195 4.769829 3.403523 3.869683 2.495092 0.000000 9.938575 4.799893 2.130004 3.234105 2.156243 3.885826 5.023011 3.670224 2.871476 4.955016 5.673796 6.277664 3.978651 5.437283 1.078754 6.464282 6.043486 3.160975 7.781232 7.432628 8.183987 4.617760 2.933137 3.656325 2.545806 5.971839 4.317620 4.978733 5.263060 6.652079 5.980350 6.281026 7.092830 6.704565 4.080462 3.490977 4.485138 0.000000 4.872831 4.230554 5.740048 6.008653 6.721509 4.103468 4.538404 3.012056 5.457515 4.943435 5.969423 3.895601 2.739063 2.155771 6.197376 1.084962 3.387088 6.568722 2.137401 3.870198 3.374637 2.335539 3.736374 6.253505 5.819633 5.612646 5.682388 4.266976 6.690216 6.431884 6.138775 2.904015 4.650865 4.121637 2.754734 3.780908 4.622378 6.399384 0.000000 4.875596 3.216786 4.142626 3.367367 4.541320 4.078430 5.403286 3.897045 4.700244 6.516861 6.172781 5.429910 2.739393 2.151536 4.754310 3.385694 1.084889 3.660351 3.869376 2.140127 3.375279 4.462135 4.679978 5.133901 5.610218 7.428949 6.842041 6.447921 6.662976 7.054446 5.720152 5.212745 6.504700 5.001305 3.479836 2.345102 2.618574 5.610579 4.290678 0.000000 8.501842 4.755744 3.141907 2.104696 2.153963 5.093386 6.610856 5.243901 4.485981 7.450852 6.970100 7.421182 4.517219 5.136695 3.146972 6.535815 4.677295 1.079359 7.378507 5.778259 7.037026 6.271147 5.387675 4.715412 5.194798 8.462941 7.219394 7.617916 6.885826 8.051909 6.577075 7.497382 8.457542 7.212971 5.026434 3.434959 3.821054 4.175499 7.122559 3.663601 0.000000 2.873326 5.467270 7.601257 7.531723 8.567626 5.872404 6.144846 5.177356 7.328982 6.847840 7.324990 5.046242 4.690787 3.417489 8.228542 2.157147 3.867665 8.125029 1.083124 3.404303 2.153366 4.561681 6.068820 7.920981 7.887336 7.322228 7.729849 6.326081 8.237504 7.625449 7.242620 4.201583 5.628203 4.835249 4.873599 5.527535 5.841980 8.608772 2.466287 4.952487 8.444242 0.000000 2.874824 4.733342 6.483790 5.655559 6.989337 5.861842 6.817325 5.743108 6.789908 8.066223 7.500771 6.315881 4.693663 3.416920 7.206858 3.868442 2.157733 6.021843 3.404809 1.083113 2.153034 5.944809 6.696372 7.076951 7.740361 8.801574 8.626410 7.969751 8.224096 8.167277 6.900207 6.041286 7.245745 5.613369 5.318794 4.665761 4.434225 8.042737 4.953298 2.469887 5.828287 4.297629 0.000000 C16H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014439 0.1761269 0.1396530 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= 1025 RedAO= T EigKep= 1.05D-06 NBF= 1025 NBsUse= 1023 1.00D-06 EigRej= 6.77D-07 NBFU= 1023 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= 1138 1138 1138 1138 1138 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.96274630667 -1323.01702283066 -0.054276523994 -1323.01697193789 0.000050892777 -1323.01729664795 -0.000324710060 -1323.01732746910 -0.000030821151 -1323.01733125645 -0.000003787353 -1323.01733163576 -0.000000379312 -1323.01733166247 -0.000000026711 -1323.01733166677 -0.000000004296 -1323.01733166715 -0.000000000382 -1323.01733166723 -0.000000000075 -1323.01733166685 0.000000000376 -1323.01733167 12 1.317749815940e+03 -6.846554454411e+03 2.332180109043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603350057 LenY= 6602024105 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. PT57390.800S Mon Aug 30 16:59:02 2021 GINC-COPERNICIO PAULAPLA 30-Aug-2021 0 Single Point tebuconazoleCONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.0173317 RMSD=4.348e-09 Dipole=-2.2864274,-0.6663135,-1.1127794 Quadrupole=5.8700157,-10.2891707,4.419155,-2.0262828,5.0118485,-4.4961306 PG=C01 [X(C16H22Cl1N3O1)] 0 4.2023992624 3.6475779817 0.5189757013 0 -0.7849711459 -0.0741413784 1.1405845161 0 -1.2929779299 -2.8772217638 0.2919971044 0 -0.2599332234 -2.9609773308 1.1747771354 0 -0.0813530445 -4.5688870649 -0.3952103952 0 -1.7241021015 -0.4108571454 0.1061575531 0 -2.8741505496 0.6660340106 0.2042978287 0 -1.0565286011 -0.3958532074 -1.302874462 0 -2.2938155127 -1.8201853382 0.4116530662 0 -3.8687177708 0.5367831446 -0.9664688989 0 -3.6563631491 0.5211509617 1.5265877726 0 -2.2579435135 2.0805799246 0.1778782062 0 0.4462326816 -0.737544542 -1.3854933873 0 1.3805947566 0.3537385444 -0.9069013651 0 -1.1658295306 -3.840029745 -0.6349117595 0 1.3821104622 1.6141569525 -1.5151572187 0 2.2782238347 0.1283948688 0.1406374279 0 0.43747986 -3.9903763269 0.71898213 0 2.2384676564 2.6267294356 -1.088365265 0 3.1461004792 1.1250403544 0.5841695761 0 3.1111704156 2.3677940278 -0.0369445809 0 -1.1920870173 0.5846671872 -1.7575243908 0 -1.6026883579 -1.0945230052 -1.9427759536 0 -2.6700695582 -1.8575319017 1.4318212383 0 -3.0997209482 -2.0730944542 -0.2746151107 0 -4.6746337428 1.2649601078 -0.8349097985 0 -4.3329801335 -0.4522868209 -1.011663055 0 -3.4038055782 0.7386773991 -1.9340236222 0 -4.2861856548 -0.372372362 1.5420518485 0 -4.3193650731 1.3817957964 1.6543173356 0 -2.982868554 0.486136699 2.3858207404 0 -1.6662436753 2.2641448538 -0.7216099902 0 -3.0598767091 2.8245118877 0.2006816398 0 -1.6138831981 2.2501082663 1.0421673655 0 0.6654404384 -0.9349694464 -2.4408249134 0 0.6787840674 -1.6598844129 -0.8540016966 0 -0.2277006859 -0.8456020642 1.3233165658 0 -1.8697513063 -3.9721594698 -1.4416006974 0 0.7047190795 1.817561239 -2.3379029802 0 2.2976778085 -0.8391728194 0.6309631071 0 1.3397805762 -4.3283540957 1.2054388929 0 2.2271607221 3.598210858 -1.5671691949 0 3.831840078 0.9366514702 1.4011173459