Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF138 octanol EM64L-G16RevC.01 29-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-2614617/Gau-34487.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614617/" chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF138/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 CONF138 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 1.7342 1.408 0.9665 1.3367 1.4439 1.3329 1.3099 1.3125 1.3451 1.5629 1.5431 1.5642 1.531 1.532 1.5344 1.5315 1.0922 1.0941 1.0878 1.0906 1.0908 1.0921 1.0924 1.0905 1.0908 1.092 1.0913 1.0925 1.09 1.5023 1.094 1.0913 1.3919 1.3929 1.0786 1.3873 1.0837 1.3866 1.0837 1.0789 1.3855 1.0818 1.3859 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 20 110.5056 120.2439 109.4931 130.2067 103.0047 102.7499 105.8148 110.4275 111.3682 111.2526 111.7584 106.3025 111.2936 110.8789 110.5253 108.4923 108.1378 107.3796 113.9559 110.2355 109.3993 107.8921 109.0912 105.9488 115.1484 107.377 106.4679 111.2282 110.2123 105.8921 112.6667 109.7358 113.0569 106.8724 107.6177 106.5271 112.2622 112.7561 109.7785 108.3959 107.2588 106.0616 113.0715 109.4599 112.3549 106.6757 107.8285 107.1294 110.9653 111.0787 109.6081 109.268 109.1849 106.6241 121.22 120.6093 118.1385 110.2367 123.1683 126.5928 121.367 119.7887 118.8436 121.4118 119.722 118.8654 114.5131 121.9626 123.524 119.1121 120.2613 120.6263 119.0702 120.2601 120.6692 119.5621 119.5378 120.8998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 157.245 -82.2565 35.6077 -178.0249 -0.4825 -67.0174 168.5079 55.4475 116.0166 -8.4581 -121.5185 0.3167 -179.1773 177.5365 -1.9575 0.5075 -179.7037 -0.0047 179.4678 -0.3266 179.8883 170.4433 -68.6922 50.2659 50.4838 171.3483 -69.6936 -68.171 52.6935 171.6516 44.2037 -77.2685 166.6091 161.3905 39.9183 -76.2042 -76.7286 161.7992 45.6767 20.7535 143.1861 -99.6813 -97.3624 25.0703 142.2028 141.0792 -96.4882 20.6444 -65.3286 175.725 56.9636 172.4166 53.4702 -65.2912 56.2496 -62.6968 178.5418 52.5628 -70.2225 171.7647 175.0697 52.2844 -65.7284 -68.2743 168.9404 50.9275 58.0365 176.8068 -64.3074 -64.0149 54.7554 173.6412 179.0966 -62.1331 56.7527 177.1902 55.4269 -62.1407 -60.0474 178.1893 60.6218 54.616 -67.1473 175.2851 -92.4535 85.4432 30.3628 -151.7406 146.6274 -35.4759 178.2402 -2.0654 0.293 179.9874 -178.1588 2.1753 -0.1986 -179.8645 -0.2047 179.6256 -179.9019 -0.0716 0.018 -179.7321 179.6867 -0.0634 179.8016 0.0153 -0.028 -179.8143 -179.7101 0.0762 0.039 179.8253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1801.4922803070 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= 1.04D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 9.61D-07 NBFU= 601 Berny optimization. local minimum Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00202 0.00273 0.00346 0.00354 0.00370 0.00562 0.00875 0.00969 0.01375 0.01599 0.01688 0.02205 0.02223 0.02230 0.02250 0.02268 0.02271 0.02274 0.02278 0.02612 0.02641 0.03507 0.03782 0.04280 0.04510 0.04614 0.04804 0.05146 0.05258 0.05321 0.05398 0.05456 0.05472 0.05593 0.05643 0.05673 0.05774 0.05858 0.07385 0.08195 0.09187 0.09424 0.09811 0.10699 0.12435 0.12731 0.13618 0.14985 0.15240 0.15553 0.15969 0.15985 0.15996 0.15998 0.16000 0.16001 0.16004 0.16012 0.16031 0.16032 0.16073 0.16162 0.16419 0.16460 0.16701 0.19440 0.21515 0.21992 0.22000 0.22930 0.23202 0.23466 0.24470 0.24774 0.25003 0.26878 0.27312 0.27823 0.28739 0.29496 0.29778 0.30608 0.30814 0.31821 0.33314 0.33637 0.34398 0.34431 0.34537 0.34565 0.34592 0.34613 0.34651 0.34669 0.34750 0.34907 0.34937 0.34989 0.35232 0.35549 0.35574 0.35724 0.35772 0.35941 0.36153 0.36193 0.37014 0.38257 0.41876 0.42286 0.43137 0.43419 0.46936 0.47618 0.47889 0.49724 0.52487 0.52729 0.54222 0.58653 0.60335 0.66604 -5.25186950e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 3.34657 2.71186 1.83101 2.57403 2.75544 2.53733 2.49938 2.50817 2.56820 2.97781 2.92743 2.97327 2.91210 2.91190 2.91620 2.91078 2.06242 2.06866 2.05504 2.05805 2.06436 2.06752 2.06752 2.06399 2.06393 2.06735 2.06468 2.06786 2.06210 2.85335 2.06725 2.06410 2.64425 2.64487 2.03731 2.63441 2.05109 2.63399 2.05083 2.03964 2.62770 2.04678 2.62790 2.04681 1.91596 2.09734 1.90643 2.27897 1.79863 1.79866 1.84455 1.91811 1.93580 1.94789 1.95653 1.86212 1.94139 1.92786 1.92243 1.89795 1.89193 1.88081 1.99481 1.91425 1.89885 1.88482 1.90613 1.86030 2.01250 1.87030 1.85202 1.93185 1.91855 1.87199 1.95654 1.90808 1.96466 1.87477 1.88463 1.87111 1.94596 1.95589 1.91360 1.89562 1.88369 1.86599 1.96354 1.90673 1.94530 1.87467 1.88627 1.88440 1.93993 1.93232 1.90246 1.90834 1.91301 1.86626 2.11138 2.10795 2.06314 1.92583 2.14590 2.21145 2.11874 2.08801 2.07642 2.11852 2.08748 2.07718 1.99518 2.12839 2.15961 2.07317 2.10646 2.10355 2.07339 2.10592 2.10387 2.08192 2.08186 2.11940 2.67808 -1.50099 0.55381 -3.12112 -0.00809 -1.18366 2.94039 0.94453 1.99344 -0.16570 -2.16156 0.00466 -3.13410 3.11375 -0.02502 0.00912 -3.13636 0.00085 3.13949 -0.00648 3.13907 2.95014 -1.22368 0.85199 0.86557 2.97494 -1.23258 -1.22219 0.88718 2.96285 0.77628 -1.34296 2.91162 2.81676 0.69752 -1.33108 -1.32374 2.84021 0.81160 0.38716 2.51351 -1.70486 -1.67014 0.45622 2.52103 2.47578 -1.68105 0.38376 -1.18056 3.02575 0.94835 2.97578 0.89890 -1.17849 0.93554 -1.14135 3.06444 0.88011 -1.24897 2.96507 3.01517 0.88609 -1.18305 -1.22067 2.93344 0.86429 1.00199 3.08224 -1.11997 -1.12575 0.95449 3.03547 3.10619 -1.09675 0.98423 3.08447 0.95987 -1.08833 -1.06335 3.09524 1.04704 0.95310 -1.17149 3.06349 -1.58399 1.51608 0.55452 -2.62859 2.59502 -0.58809 3.10312 -0.04246 0.00201 3.13961 -3.10242 0.04254 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0.00027 0.00027 0.00028 0.00027 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.34653 2.71184 1.83101 2.57404 2.75545 2.53734 2.49940 2.50818 2.56821 2.97781 2.92746 2.97328 2.91209 2.91190 2.91620 2.91076 2.06242 2.06865 2.05504 2.05805 2.06436 2.06752 2.06751 2.06398 2.06393 2.06734 2.06468 2.06785 2.06210 2.85334 2.06725 2.06410 2.64425 2.64486 2.03731 2.63439 2.05109 2.63398 2.05083 2.03963 2.62770 2.04678 2.62789 2.04682 1.91595 2.09735 1.90642 2.27898 1.79863 1.79866 1.84455 1.91814 1.93579 1.94788 1.95652 1.86211 1.94138 1.92785 1.92242 1.89795 1.89194 1.88082 1.99480 1.91424 1.89883 1.88483 1.90614 1.86032 2.01248 1.87030 1.85201 1.93184 1.91854 1.87203 1.95654 1.90807 1.96464 1.87478 1.88465 1.87112 1.94595 1.95588 1.91360 1.89563 1.88370 1.86601 1.96352 1.90672 1.94530 1.87468 1.88628 1.88442 1.93994 1.93232 1.90245 1.90834 1.91301 1.86627 2.11137 2.10796 2.06314 1.92584 2.14589 2.21145 2.11874 2.08801 2.07642 2.11852 2.08748 2.07718 1.99518 2.12839 2.15961 2.07318 2.10646 2.10354 2.07341 2.10591 2.10386 2.08192 2.08187 2.11939 2.67808 -1.50098 0.55382 -3.12120 -0.00796 -1.18367 2.94040 0.94450 1.99317 -0.16595 -2.16185 0.00458 -3.13412 3.11390 -0.02479 0.00898 -3.13639 0.00085 3.13941 -0.00639 3.13905 2.95019 -1.22365 0.85203 0.86559 2.97494 -1.23257 -1.22216 0.88719 2.96287 0.77628 -1.34295 2.91163 2.81678 0.69755 -1.33106 -1.32373 2.84022 0.81161 0.38704 2.51338 -1.70495 -1.67025 0.45609 2.52094 2.47568 -1.68117 0.38369 -1.18055 3.02575 0.94836 2.97580 0.89892 -1.17847 0.93553 -1.14135 3.06444 0.88010 -1.24897 2.96506 3.01514 0.88607 -1.18308 -1.22068 2.93343 0.86428 1.00206 3.08230 -1.11990 -1.12568 0.95456 3.03555 3.10625 -1.09669 0.98430 3.08444 0.95984 -1.08837 -1.06339 3.09520 1.04699 0.95309 -1.17151 3.06347 -1.58372 1.51635 0.55479 -2.62832 2.59530 -0.58782 3.10312 -0.04246 0.00201 3.13962 -3.10242 0.04254 -0.00123 -3.13945 -0.00227 3.13654 -3.13990 -0.00109 0.00073 -3.13779 3.13898 0.00045 3.14008 0.00175 0.00126 -3.13707 -3.13932 -0.00099 -0.00079 3.13754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000767 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.195952e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.7709 1.4351 0.9689 1.3621 1.4581 1.3427 1.3226 1.3273 1.359 1.5758 1.5491 1.5734 1.541 1.5409 1.5432 1.5403 1.0914 1.0947 1.0875 1.0891 1.0924 1.0941 1.0941 1.0922 1.0922 1.094 1.0926 1.0943 1.0912 1.5099 1.0939 1.0923 1.3993 1.3996 1.0781 1.3941 1.0854 1.3938 1.0853 1.0793 1.3905 1.0831 1.3906 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 20 109.7767 120.1689 109.2305 130.5755 103.0538 103.0555 105.6849 109.8996 110.9132 111.6056 112.1009 106.6914 111.2335 110.4581 110.1468 108.7445 108.3996 107.7625 114.2944 109.6783 108.7961 107.9925 109.2132 106.5876 115.3077 107.1604 106.1127 110.6866 109.9246 107.257 112.1016 109.3251 112.5666 107.4167 107.9816 107.2065 111.4951 112.0645 109.6415 108.6111 107.9272 106.9134 112.5025 109.2476 111.4577 107.4105 108.0755 107.9684 111.15 110.714 109.0027 109.3399 109.6076 106.9287 120.9732 120.7764 118.2091 110.3421 122.9512 126.7065 121.3951 119.6341 118.9704 121.3822 119.6037 119.0138 114.3155 121.9477 123.7364 118.7838 120.6912 120.5248 118.7967 120.6601 120.5429 119.285 119.2819 121.4328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 153.4429 -86.0003 31.7308 -178.8271 -0.4633 -67.8186 168.4719 54.1176 114.2156 -9.4939 -123.8482 0.2671 -179.5708 178.4046 -1.4334 0.5223 -179.7 0.0489 179.8793 -0.3714 179.8555 169.0306 -70.1116 48.8154 49.5937 170.4515 -70.6216 -70.0261 50.8317 169.7586 44.4775 -76.9457 166.8237 161.3884 39.9651 -76.2655 -75.8446 162.7321 46.5015 22.1827 144.0138 -97.6811 -95.6918 26.1393 144.4444 141.8516 -96.3173 21.9878 -67.6409 173.3626 54.3365 170.4999 51.5033 -67.5228 53.6023 -65.3943 175.5796 50.4268 -71.5605 169.8862 172.7568 50.7695 -67.7838 -69.9391 168.0736 49.5203 57.4099 176.5993 -64.1696 -64.5009 54.6884 173.9196 177.9715 -62.8391 56.3921 176.7271 54.9966 -62.3566 -60.9252 177.3443 59.991 54.6088 -67.1217 175.5251 -90.7562 86.8648 31.7719 -150.6071 148.6839 -33.6951 177.7959 -2.4328 0.1153 179.8866 -177.7558 2.4375 -0.0705 -179.8771 -0.1302 179.7107 -179.903 -0.0621 0.042 -179.7823 179.8498 0.0254 179.9133 0.1001 0.0722 -179.741 -179.8701 -0.0569 -0.0455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0507259838 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 8.737367 0.000000 9.843683 2.731844 0.000000 9.835492 2.781149 1.336672 0.000000 11.877680 4.376268 2.170206 2.233179 0.000000 8.227300 1.407996 2.539934 3.130576 4.564221 0.000000 9.071937 2.371618 3.450169 4.297711 5.184231 1.562908 0.000000 6.698402 2.424880 3.705540 4.103938 5.839669 1.543054 2.563600 0.000000 8.710877 2.456430 1.443932 2.411619 3.583247 1.564189 2.588789 2.486514 0.000000 8.814343 3.734240 4.290636 5.332842 6.095852 2.554337 1.531026 2.943682 3.144421 0.000000 10.542565 2.947577 3.264254 4.217580 4.434416 2.548843 1.532049 3.912427 2.977956 2.485792 0.000000 9.117355 2.754045 4.691463 5.278973 6.305721 2.545342 1.534409 3.126595 3.936086 2.482154 2.471022 0.000000 6.022054 2.847489 4.070985 4.003885 6.079238 2.577916 3.924974 1.531519 3.166820 4.464039 5.119418 4.345032 0.000000 4.520198 4.287527 5.461860 5.414095 7.490281 3.895369 5.047887 2.499748 4.441358 5.271269 6.386888 5.321506 1.502257 0.000000 11.111659 3.785285 1.332945 2.180029 1.312528 3.622348 4.129294 4.912049 2.519252 4.877251 3.449288 5.408356 5.395774 6.773972 0.000000 3.988060 5.321770 5.928446 5.951693 7.927268 4.720219 5.880718 3.360098 4.881494 5.850340 7.171312 6.381432 2.522271 1.391914 7.181725 0.000000 3.987125 4.918948 6.569232 6.478418 8.583975 4.699245 5.633779 3.290061 5.549243 5.873891 7.056933 5.534890 2.515486 1.392855 7.884121 2.388746 0.000000 11.107609 3.810383 2.071352 1.309886 1.345084 4.256885 5.198087 5.369037 3.454078 6.258616 4.762372 6.174056 5.307118 6.711139 2.076352 7.211415 7.765517 0.000000 2.701514 6.617510 7.304532 7.331424 9.302414 6.005108 7.049540 4.561592 6.220450 6.870461 8.407670 7.433151 3.803066 2.423265 8.544138 1.387287 2.771251 8.583337 0.000000 2.701523 6.294444 7.837702 7.768752 9.872638 5.987584 6.841733 4.508887 6.761160 6.889244 8.308216 6.712184 3.798320 2.423979 9.147147 2.772294 1.386554 9.057856 2.410963 0.000000 1.734228 7.019075 8.144311 8.126730 10.180695 6.534038 7.459248 5.020541 7.034939 7.326247 8.904573 7.565528 4.287845 2.785980 9.426695 2.390514 2.389718 9.407527 1.385528 1.385934 0.000000 6.522914 2.830913 4.618302 5.002977 6.699206 2.177094 2.658776 1.092196 3.434572 2.964967 4.152081 2.687750 2.136878 2.715550 5.770071 3.752675 3.030770 6.238465 4.750053 4.196589 4.919688 0.000000 6.470798 3.347411 3.976576 4.580787 6.144075 2.167865 2.930103 1.094120 2.579814 2.754544 4.241863 3.736124 2.153782 2.692014 5.092769 3.117276 3.622362 5.818580 4.241577 4.627864 4.871938 1.745482 0.000000 9.129525 3.314011 2.050985 3.274837 3.890194 2.205057 2.628184 3.046138 1.087828 2.723871 2.838052 4.138263 3.990224 5.105066 2.633745 5.398294 6.204852 4.104201 6.659035 7.333066 7.517670 3.884272 2.815212 0.000000 7.982872 3.039740 2.041332 2.635226 4.092112 2.194250 3.442985 2.457749 1.090557 3.783626 4.041590 4.691258 2.736191 3.840526 3.173940 4.053683 5.096394 3.770486 5.392886 6.221370 6.332130 3.535254 2.354905 1.738502 0.000000 7.892756 4.066255 4.940400 5.861491 6.903212 2.873176 2.195682 2.665167 3.635926 1.090789 3.458898 2.721913 4.161105 4.689163 5.703324 5.244660 5.156237 6.916059 6.127215 6.049454 6.477626 2.441314 2.344524 3.358104 4.028335 0.000000 9.644791 4.523723 5.084543 6.173906 6.683771 3.500071 2.160063 3.978918 4.086613 1.092072 2.661088 2.731327 5.506057 6.282333 5.474349 6.878206 6.776767 6.985703 7.836650 7.745352 8.221582 3.846291 3.814992 3.557313 4.809564 1.753261 0.000000 8.964178 4.128049 3.975694 5.148945 5.739628 2.813845 2.201681 3.230627 2.819613 1.092393 2.806671 3.464608 4.648124 5.449432 4.451202 5.801241 6.255740 6.020660 6.843878 7.235270 7.486559 3.555417 2.767781 2.087642 3.367823 1.761941 1.750620 0.000000 10.921358 2.620469 3.084628 3.768880 3.935255 2.760452 2.191379 4.245003 3.207007 3.457619 1.090470 2.800990 5.214568 6.596475 3.220323 7.475611 7.246313 4.163149 8.764391 8.566791 9.238753 4.522491 4.775968 3.359593 4.269892 4.338230 3.702888 3.789691 0.000000 10.828251 3.521388 2.921992 4.086110 3.947080 2.907818 2.197729 4.258493 2.745382 2.699036 1.090845 3.444844 5.433582 6.693218 2.827124 7.297014 7.527196 4.512623 8.551519 8.749380 9.197296 4.697643 4.374570 2.305410 3.793747 3.753782 2.905395 2.577734 1.769139 0.000000 11.195186 3.856245 4.330092 5.279383 5.309669 3.493325 2.161476 4.715813 4.024932 2.763366 1.092032 2.621552 6.014291 7.201948 4.369528 8.014259 7.753965 5.739770 9.189945 8.960391 9.606025 4.763884 5.001523 3.755195 5.069642 3.728343 2.487784 3.224225 1.757347 1.744029 0.000000 8.201832 3.080967 5.242323 5.732115 7.036065 2.809789 2.204037 2.814101 4.307200 2.791425 3.454901 1.091308 3.947216 4.677924 6.129094 5.786577 4.692640 6.762393 6.717793 5.791702 6.707970 2.041964 3.438438 4.584778 4.854673 2.584938 3.165015 3.799532 3.802959 4.339764 3.659289 0.000000 9.831756 3.780969 5.471849 6.175357 6.949587 3.492684 2.159828 4.071957 4.737641 2.662471 2.709532 1.092484 5.375710 6.267181 6.014946 7.276138 6.413803 6.975637 8.262552 7.505566 8.353185 3.566602 4.520359 4.740057 5.552266 2.961610 2.453011 3.695232 3.183047 3.663999 2.399934 1.751774 0.000000 9.603530 2.487355 4.710244 5.077025 6.102060 2.848511 2.194240 3.609082 4.242090 3.454251 2.707309 1.089978 4.555607 5.653253 5.398082 6.821589 5.817519 5.870020 7.921578 7.065969 8.015656 3.248338 4.413405 4.627245 5.030590 3.766108 3.707687 4.343964 2.595375 3.765956 2.901137 1.762776 1.755852 0.000000 6.478734 3.070461 3.547003 3.356965 5.453908 2.811961 4.321075 2.178923 2.845908 4.872818 5.299555 5.011548 1.094044 2.130352 4.861738 2.653854 3.361897 4.634769 4.022046 4.525004 4.773307 3.058344 2.550044 3.734513 2.162458 4.730866 5.949621 4.838116 5.333396 5.429659 6.293606 4.793246 6.045477 5.176121 0.000000 6.470617 2.562281 4.316563 4.006132 6.148909 2.839445 4.136531 2.158310 3.671726 4.963303 5.241679 4.272389 1.091319 2.127264 5.626084 3.346190 2.663156 5.245250 4.510102 4.024719 4.766050 2.465037 3.054883 4.608020 3.442575 4.730135 5.935127 5.302240 5.141553 5.709010 6.109788 3.880953 5.346548 4.233344 1.752446 0.000000 8.739378 0.966549 2.442206 2.076265 3.970631 1.967259 3.211144 2.789197 2.482605 4.479897 3.649226 3.718688 2.745861 4.231944 3.580731 5.179791 4.991248 3.166108 6.515132 6.364494 7.008256 3.398144 3.660780 3.501009 2.843074 4.796062 5.336679 4.707483 3.217478 4.035810 4.632494 3.983173 4.745466 3.411418 2.673253 2.402397 0.000000 11.514401 4.385640 2.124470 3.207915 2.138708 3.970284 4.135698 5.261517 2.862381 4.624993 3.280424 5.501834 5.975543 7.291259 1.078628 7.637050 8.398349 3.133135 8.961323 9.623396 9.862082 6.063467 5.285923 2.543699 3.593700 5.544468 5.072623 4.077844 3.303816 2.395139 4.045860 6.285295 5.944670 5.633809 5.518946 6.310760 4.369159 0.000000 4.834418 5.313409 5.402735 5.476764 7.325332 4.613114 5.842326 3.467666 4.423560 5.775680 6.993655 6.585962 2.731023 2.147229 6.585683 1.083697 3.375928 6.678517 2.132957 3.855925 3.367855 4.120239 3.064667 4.879114 3.462755 5.313821 6.832016 5.535271 7.309004 6.963533 7.895058 6.146912 7.481779 7.040756 2.456931 3.675611 5.079748 7.018934 0.000000 4.834005 4.563955 6.596745 6.457556 8.547332 4.573719 5.388502 3.344616 5.659813 5.818603 6.781502 5.030249 2.718259 2.147383 7.893474 3.375358 1.083719 7.709726 3.854909 2.132554 3.367474 2.864254 3.935627 6.368831 5.391675 5.157093 6.648396 6.360617 6.882040 7.388855 7.414545 4.153430 5.901874 5.180137 3.695176 2.479193 4.727748 8.433044 4.278624 0.000000 11.577814 4.472080 3.111065 2.091929 2.139240 5.117944 6.116153 6.143496 4.435930 7.252316 5.697155 6.961519 5.878840 7.241686 3.118725 7.759753 8.242937 1.078929 9.104278 9.523162 9.895748 6.983142 6.668594 5.152997 4.649664 7.871226 7.986052 7.062944 4.990404 5.525728 6.645513 7.513703 7.791922 6.539917 5.178283 5.681664 3.723316 4.146305 7.255898 8.152638 0.000000 2.851356 7.455205 7.839741 7.903336 9.780292 6.757606 7.801403 5.372345 6.776084 7.505224 9.109884 8.308147 4.667805 3.400890 9.019479 2.146500 3.853042 9.110189 1.081800 3.392454 2.148752 5.652522 4.904355 7.124969 5.868061 6.781948 8.463577 7.349069 9.510035 9.148779 9.904858 7.636767 9.112205 8.842673 4.713743 5.445975 7.309085 9.393671 2.455297 4.936700 9.633996 0.000000 2.851995 6.939366 8.707217 8.614122 10.728229 6.729509 7.464656 5.292277 7.641687 7.535408 8.945681 7.132964 4.660657 3.401650 10.015935 3.854172 2.145900 9.893357 3.392759 1.081888 2.149639 4.810403 5.490323 8.217958 7.179496 6.656268 8.312352 7.987786 9.183748 9.475291 9.522959 6.140746 7.860927 7.441564 5.464719 4.720936 7.068701 10.493773 4.937809 2.454959 10.328886 4.288492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5558361 0.1148055 0.1032223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.808519 0.000000 9.933049 2.756900 0.000000 9.947412 2.807885 1.362120 0.000000 12.000399 4.401494 2.191687 2.253120 0.000000 8.286094 1.435055 2.561854 3.173450 4.597655 0.000000 9.141050 2.401081 3.468816 4.337452 5.199892 1.575789 0.000000 6.750291 2.443881 3.740872 4.158531 5.891199 1.549132 2.584691 0.000000 8.771804 2.479288 1.458118 2.444943 3.620389 1.573389 2.612337 2.505090 0.000000 8.859436 3.772067 4.337808 5.400696 6.147994 2.572308 1.541016 2.961240 3.191891 0.000000 10.612505 2.982911 3.250659 4.229751 4.409778 2.560257 1.540913 3.932939 2.979124 2.505049 0.000000 9.210193 2.756453 4.699355 5.298200 6.296227 2.557273 1.543185 3.155758 3.958128 2.501478 2.491325 0.000000 6.072887 2.867800 4.114746 4.063808 6.146184 2.595348 3.956085 1.540317 3.185813 4.491706 5.149675 4.378545 0.000000 4.563582 4.315969 5.513228 5.482361 7.568228 3.919013 5.086099 2.516105 4.467477 5.300194 6.424432 5.370564 1.509927 0.000000 11.211026 3.809243 1.342698 2.205218 1.327267 3.643855 4.136748 4.950536 2.544772 4.919845 3.414361 5.400489 5.447667 6.834867 0.000000 4.028206 5.348686 5.974234 6.024648 8.010529 4.729820 5.900174 3.362936 4.893774 5.856479 7.185849 6.417876 2.532293 1.399276 7.239508 0.000000 4.028138 4.956778 6.629892 6.547863 8.663740 4.741526 5.695279 3.325577 5.591624 5.924157 7.122019 5.609791 2.530115 1.399605 7.952653 2.401736 0.000000 11.239175 3.838303 2.102025 1.322616 1.359034 4.301967 5.231211 5.430091 3.496635 6.325006 4.762540 6.180027 5.380233 6.795121 2.103224 7.305194 7.847585 0.000000 2.734745 6.652378 7.356493 7.410936 9.392605 6.022183 7.075408 4.572770 6.239693 6.877806 8.429208 7.480283 3.820445 2.435933 8.607737 1.394069 2.787417 8.684455 0.000000 2.734789 6.338032 7.903154 7.846243 9.960787 6.030988 6.903123 4.544550 6.805774 6.935345 8.373734 6.791858 3.818728 2.435874 9.221154 2.787203 1.393847 9.149775 2.425737 0.000000 1.770931 7.054103 8.199020 8.202044 10.266791 6.559109 7.497397 5.038623 7.062435 7.346161 8.942871 7.625052 4.302015 2.792654 9.491612 2.396612 2.396670 9.501438 1.390518 1.390622 0.000000 6.588319 2.834593 4.643231 5.045103 6.733725 2.174758 2.670022 1.091384 3.448958 2.969614 4.169925 2.713123 2.145283 2.739909 5.794538 3.765058 3.080958 6.283502 4.772822 4.247831 4.951763 0.000000 6.520041 3.366205 4.009715 4.637257 6.198352 2.165856 2.942807 1.094686 2.595241 2.767046 4.248592 3.765955 2.163491 2.710217 5.131199 3.114879 3.662163 5.883368 4.247380 4.666958 4.889655 1.752598 0.000000 9.176340 3.337512 2.060201 3.306543 3.927201 2.206137 2.646584 3.056312 1.087483 2.772796 2.833202 4.162520 4.001645 5.122304 2.657870 5.395117 6.242767 4.146046 6.661761 7.371235 7.533474 3.893966 2.820449 0.000000 8.048796 3.041049 2.047832 2.648526 4.129053 2.197619 3.471408 2.478333 1.089074 3.846355 4.044819 4.717585 2.742897 3.862413 3.203124 4.071360 5.130244 3.802616 5.419684 6.261758 6.362610 3.555092 2.390767 1.752540 0.000000 7.956631 4.097456 5.012926 5.951230 6.978121 2.900859 2.198835 2.701598 3.712441 1.092413 3.472140 2.712760 4.206129 4.738603 5.770933 5.283667 5.214950 7.003788 6.165659 6.105464 6.518285 2.448448 2.401681 3.439685 4.133136 0.000000 9.717910 4.558665 5.101515 6.216237 6.693224 3.515046 2.165098 4.009108 4.113479 1.094087 2.659178 2.768410 5.544786 6.330188 5.475304 6.898828 6.855935 7.017992 7.862528 7.823747 8.268575 3.877549 3.838791 3.580485 4.856834 1.762351 0.000000 8.942922 4.151184 4.021759 5.211315 5.814305 2.802976 2.205850 3.198023 2.847209 1.094082 2.838111 3.479577 4.626241 5.419892 4.514333 5.743650 6.247849 6.095998 6.784604 7.219902 7.441347 3.515073 2.718506 2.130137 3.403937 1.768706 1.761317 0.000000 10.975347 2.624970 3.003480 3.713602 3.842575 2.740509 2.191055 4.239497 3.153028 3.469909 1.092214 2.825816 5.214665 6.607841 3.117036 7.463128 7.291060 4.095188 8.762647 8.614608 9.257434 4.525036 4.754756 3.305773 4.211215 4.343261 3.709044 3.801025 0.000000 10.869414 3.573328 2.934823 4.130723 3.971937 2.918693 2.198110 4.266645 2.751223 2.696397 1.092184 3.458489 5.457370 6.716014 2.831118 7.292094 7.574910 4.557818 8.548645 8.792945 9.210763 4.699716 4.361405 2.293883 3.800100 3.756255 2.868156 2.594003 1.774038 0.000000 11.276287 3.873554 4.317940 5.282321 5.269850 3.505023 2.168987 4.742062 4.038585 2.798672 1.093993 2.630029 6.045958 7.245263 4.332086 8.038595 7.824267 5.723179 9.222672 9.033953 9.654838 4.786130 5.023520 3.774727 5.089003 3.746121 2.509378 3.288898 1.767862 1.756391 0.000000 8.293077 3.058906 5.245127 5.742887 7.026730 2.805217 2.205842 2.829343 4.320537 2.806724 3.470560 1.092580 3.963048 4.715687 6.121682 5.816555 4.758317 6.763852 6.761612 5.865903 6.764306 2.058788 3.464359 4.603596 4.874236 2.573536 3.214463 3.798177 3.816161 4.345843 3.672935 0.000000 9.920950 3.789039 5.482010 6.196973 6.937593 3.506172 2.166141 4.099751 4.764244 2.678190 2.733585 1.094263 5.408801 6.314769 6.006508 7.309492 6.488418 6.981098 8.305773 7.585035 8.410648 3.589884 4.549655 4.770801 5.585920 2.939089 2.492493 3.720639 3.224080 3.678255 2.416756 1.762558 0.000000 9.706980 2.463541 4.681174 5.055136 6.047503 2.843675 2.191847 3.628872 4.233580 3.467251 2.712004 1.091215 4.580753 5.699812 5.349813 6.855888 5.895782 5.830689 7.971110 7.153011 8.081485 3.273274 4.431093 4.621888 5.020943 3.757390 3.736322 4.349714 2.608268 3.770484 2.889459 1.767573 1.767736 0.000000 6.530537 3.085819 3.587434 3.417047 5.526523 2.821395 4.344269 2.182033 2.854231 4.899216 5.316831 5.034905 1.093939 2.137901 4.915104 2.668216 3.372541 4.713567 4.042663 4.543027 4.788359 3.061662 2.554551 3.735510 2.153119 4.783576 5.978241 4.818712 5.311966 5.445785 6.313653 4.800370 6.069901 5.184306 0.000000 6.532758 2.568247 4.351294 4.053906 6.203493 2.850406 4.158685 2.159004 3.683137 4.981138 5.269221 4.290477 1.092275 2.140058 5.667225 3.368921 2.677236 5.305761 4.541157 4.049337 4.790621 2.461395 3.058477 4.613871 3.435274 4.752524 5.965372 5.278725 5.145328 5.736107 6.130882 3.875673 5.364589 4.248138 1.756595 0.000000 8.856592 0.968931 2.421924 2.062313 3.951919 1.984731 3.224739 2.830686 2.472920 4.508749 3.643139 3.723990 2.807107 4.302885 3.558068 5.246177 5.073196 3.155158 6.591684 6.453261 7.088047 3.432369 3.693800 3.489137 2.819933 4.839051 5.355254 4.713635 3.166503 4.045074 4.614194 3.980971 4.750756 3.389559 2.720571 2.464972 0.000000 11.601306 4.405678 2.130694 3.233129 2.152789 3.982491 4.132399 5.291201 2.884782 4.659636 3.230928 5.487229 6.018475 7.343022 1.078097 7.682016 8.460578 3.159212 9.011459 9.689794 9.916135 6.079660 5.315917 2.569713 3.628437 5.605055 5.060872 4.146022 3.196468 2.377403 4.000396 6.274023 5.929280 5.580888 5.562794 6.342426 4.343014 0.000000 4.876490 5.331028 5.438136 5.546281 7.406287 4.606257 5.842174 3.455786 4.419002 5.764397 6.984462 6.602836 2.736063 2.153598 6.635592 1.085392 3.389048 6.772527 2.141794 3.872559 3.377292 4.116550 3.042574 4.855294 3.468428 5.344271 6.827188 5.461712 7.269296 6.936190 7.896922 6.158236 7.495052 7.051766 2.470824 3.694880 5.131270 7.053974 0.000000 4.876686 4.604008 6.658141 6.519668 8.619936 4.627087 5.466272 3.389973 5.709215 5.886273 6.866107 5.121129 2.731735 2.153454 7.961134 3.388663 1.085254 7.780858 3.872638 2.141949 3.377497 2.928241 3.985067 6.418215 5.425237 5.221953 6.749189 6.374036 6.949692 7.457583 7.501944 4.233748 5.994013 5.276937 3.701663 2.485042 4.809714 8.497355 4.291236 0.000000 11.723425 4.499841 3.142626 2.103572 2.154348 5.165836 6.150246 6.208414 4.479048 7.318147 5.700345 6.965459 5.959149 7.334571 3.146153 7.868345 8.330070 1.079329 9.221527 9.622369 10.002237 7.031447 6.737703 5.194936 4.681540 7.957285 8.018556 7.136549 4.932128 5.574774 6.626508 7.512414 7.793756 6.499412 5.266971 5.751216 3.722509 4.173209 7.368069 8.224417 0.000000 2.872758 7.492102 7.893711 7.989772 9.878680 6.771861 7.820281 5.381660 6.793693 7.503389 9.121906 8.349227 4.689390 3.417476 9.086491 2.158222 3.870518 9.221452 1.083109 3.405764 2.153271 5.671431 4.905875 7.122555 5.898592 6.816507 8.475718 7.280481 9.498338 9.134803 9.929063 7.675863 9.147787 8.885859 4.741957 5.482321 7.386320 9.445216 2.472685 4.955726 9.764740 0.000000 2.873120 6.992325 8.779994 8.694959 10.819840 6.785453 7.542161 5.338864 7.696490 7.596272 9.030576 7.231489 4.686762 3.417313 10.096469 3.870324 2.157710 9.986840 3.405888 1.083127 2.153571 4.875499 5.540036 8.268479 7.226377 6.719418 8.411479 7.987593 9.254964 9.536518 9.616347 6.234784 7.961245 7.551768 5.486099 4.750610 7.166276 10.568110 4.955669 2.472612 10.427471 4.298283 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530900 0.1127076 0.1016837 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= 614 614 614 614 614 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 1787.4390509660 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 -0.0505325577 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 1786.3601665067 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 -0.0503787041 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 1788.1214936116 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 -0.0506916589 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 1788.5109172615 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 -0.0506651611 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 1789.1618902394 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 -0.0506571909 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 1789.0267436215 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 -0.0507051548 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 1788.9750532651 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 -0.0506753990 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 1788.9139632637 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 -0.0506770781 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 1788.9380859600 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 -0.0506804416 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 1788.9311232618 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 -0.0506808930 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 1788.9065158139 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 -0.0506810111 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 1788.9021620574 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 -0.0506800339 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 1788.8869421192 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 -0.0506781648 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 1788.8862649029 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 -0.0506773630 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 1788.8801788067 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 -0.0506764918 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 1788.8790104888 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 -0.0506764470 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 1788.8803407133 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 -0.0506765836 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 1788.8814814733 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 -0.0506771081 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= 1.01D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.34326151267 -1322.59257287928 -0.249311366610 -1322.92375218718 -0.331179307900 -1322.94047219827 -0.016720011090 -1322.95094579567 -0.010473597405 -1322.95137296887 -0.000427173195 -1322.95142123103 -0.000048262158 -1322.95142372504 -0.000002494018 -1322.95142397048 -0.000000245437 -1322.95142401350 -0.000000043024 -1322.95142401564 -0.000000002135 -1322.95142401618 -0.000000000546 -1322.95142401605 0.000000000133 -1322.95142401601 0.000000000041 -1322.95142402 14 1.318579444853e+03 -6.702036113373e+03 2.259068975949e+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. -1.71200029e-01 6.55750829e-01 -1.22692012e+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 0.010861540 0.010511503 -0.004174220 -0.000990979 -0.002356507 0.014488946 -0.003299735 0.007984102 -0.008685451 0.014927951 0.004664993 0.010720722 -0.007188602 -0.014066671 0.001729543 0.000771432 0.004332879 -0.011078061 -0.002866496 0.001079057 -0.000400382 0.000775166 0.004124801 -0.000873970 0.002919408 0.002508369 -0.008187377 -0.000554224 0.002907307 -0.005592935 -0.004516833 -0.004027947 -0.000319237 -0.001268646 0.004688687 0.004053466 0.002285502 -0.002790956 0.001490491 -0.001089552 -0.001818655 0.001276662 -0.011025257 0.003313067 -0.012595703 -0.000211579 -0.003841676 -0.002853104 -0.002407937 0.001214796 0.003973153 0.004946719 -0.011562620 0.011929617 0.002477559 -0.001531080 -0.004319377 -0.000027167 0.004002611 0.003198060 -0.005579812 -0.005349853 0.002068971 -0.000356677 -0.000735381 0.000556415 -0.000209814 -0.000879365 -0.000417417 -0.000934249 0.000257667 0.000961318 0.000037664 -0.000130936 0.001462054 0.000819812 0.000851385 0.000622907 -0.001649961 0.000191862 0.000480163 0.000711228 -0.001201111 -0.000425325 0.001360254 -0.000563952 0.001099463 0.001295421 -0.000648964 -0.001009614 -0.001144052 0.001398646 0.000168571 0.001320403 0.000131692 -0.000240732 -0.001339204 0.000196285 -0.000894222 0.000862213 -0.001590635 0.000630971 -0.000466434 -0.000265796 -0.000361450 -0.001051577 -0.000006245 0.000888775 0.000918132 -0.001653551 0.000106968 0.000222656 0.000670151 0.000244112 -0.000343385 -0.001188039 -0.000457157 -0.000833533 -0.000065213 0.000893110 0.000315298 -0.000148699 0.000454348 0.000933888 0.000316409 -0.000808883 0.000593461 0.001077583 0.000195814 0.014927951 0.004325527 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1322.95465904911 -1322.95466646538 -0.000007416274 -1322.95466653123 -0.000000065851 -1322.95466653610 -0.000000004869 -1322.95466653830 -0.000000002202 -1322.95466653824 0.000000000067 -1322.95466653837 -0.000000000137 -1322.95466653823 0.000000000147 -1322.95466654 8 1.317997441175e+03 -6.676380170197e+03 2.246602152074e+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) PT212921.800S Sun Aug 29 12:54:20 2021 -2.58932560e-01 6.49558997e-01 -1.27073919e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1322.9546665 6.534E-9 5.684E-6 -2.0942133,-10.3271078,12.4213211,-14.9559458,7.8956079,8.0532785 C01 [X(C16H22Cl1N3O1)] -0.6972543 0.2118506 -1.2540761 -0.000006710 -0.000012640 -0.000001929 0.000002120 -0.000000243 -0.000007059 0.000012390 -0.000007354 -0.000007681 -0.000008959 0.000009963 0.000007021 -0.000008002 0.000010044 0.000003369 0.000000561 -0.000005518 0.000018412 -0.000007470 0.000008792 -0.000005111 0.000010590 0.000010949 -0.000006755 -0.000000360 0.000002129 -0.000017086 0.000004581 0.000005212 -0.000002911 -0.000008582 -0.000004382 0.000001925 -0.000001791 0.000006138 0.000013768 0.000004426 -0.000001899 -0.000001291 -0.000000135 -0.000001405 0.000000101 -0.000011190 -0.000002652 0.000012863 0.000003075 0.000002598 -0.000002538 0.000007909 -0.000000020 -0.000007660 0.000003838 -0.000011909 -0.000004616 -0.000007337 -0.000007634 0.000001282 -0.000003906 -0.000011928 -0.000003629 0.000009880 0.000004460 -0.000007546 -0.000000705 -0.000003175 0.000002346 -0.000002381 -0.000003567 0.000002085 -0.000007011 0.000000604 0.000006873 -0.000002962 0.000000977 0.000008198 -0.000002883 -0.000001838 0.000002892 0.000000338 0.000001482 0.000004949 -0.000002469 -0.000000424 0.000005588 0.000001669 0.000003984 0.000001687 0.000001379 0.000005019 0.000004445 0.000003943 0.000003363 0.000003508 0.000003117 -0.000000131 -0.000003441 0.000004979 -0.000000298 0.000001212 0.000003604 0.000002202 -0.000002629 -0.000001681 0.000000774 -0.000002749 0.000000398 0.000001658 -0.000003618 -0.000001243 -0.000000316 0.000000058 -0.000000305 0.000002430 0.000000331 -0.000000567 -0.000001157 -0.000002290 0.000004441 -0.000001435 -0.000003206 -0.000002318 0.000001690 -0.000000065 0.000000315 -0.000002514 -0.000004212 0.000005412 -0.000002032 -0.000004890 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 CONF138 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 CONF138 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/CONF138/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 1.7709 1.4351 0.9689 1.3621 1.4581 1.3427 1.3226 1.3273 1.359 1.5758 1.5491 1.5734 1.541 1.5409 1.5432 1.5403 1.0914 1.0947 1.0875 1.0891 1.0924 1.0941 1.0941 1.0922 1.0922 1.094 1.0926 1.0943 1.0912 1.5099 1.0939 1.0923 1.3993 1.3996 1.0781 1.3941 1.0854 1.3938 1.0853 1.0793 1.3905 1.0831 1.3906 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 20 109.7767 120.1689 109.2305 130.5755 103.0538 103.0555 105.6849 109.8996 110.9132 111.6056 112.1009 106.6914 111.2335 110.4581 110.1468 108.7445 108.3996 107.7625 114.2944 109.6783 108.7961 107.9925 109.2132 106.5876 115.3077 107.1604 106.1127 110.6866 109.9246 107.257 112.1016 109.3251 112.5666 107.4167 107.9816 107.2065 111.4951 112.0645 109.6415 108.6111 107.9272 106.9134 112.5025 109.2476 111.4577 107.4105 108.0755 107.9684 111.15 110.714 109.0027 109.3399 109.6076 106.9287 120.9732 120.7764 118.2091 110.3421 122.9512 126.7065 121.3951 119.6341 118.9704 121.3822 119.6037 119.0138 114.3155 121.9477 123.7364 118.7838 120.6912 120.5248 118.7967 120.6601 120.5429 119.285 119.2819 121.4328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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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-70.6216 -70.0261 50.8317 169.7586 44.4775 -76.9457 166.8237 161.3884 39.9651 -76.2655 -75.8446 162.7321 46.5015 22.1827 144.0138 -97.6811 -95.6918 26.1393 144.4444 141.8516 -96.3173 21.9878 -67.6409 173.3626 54.3365 170.4999 51.5033 -67.5228 53.6023 -65.3943 175.5796 50.4268 -71.5605 169.8862 172.7568 50.7695 -67.7838 -69.9391 168.0736 49.5203 57.4099 176.5993 -64.1696 -64.5009 54.6884 173.9196 177.9715 -62.8391 56.3921 176.7271 54.9966 -62.3566 -60.9252 177.3443 59.991 54.6088 -67.1217 175.5251 -90.7562 86.8648 31.7719 -150.6071 148.6839 -33.6951 177.7959 -2.4328 0.1153 179.8866 -177.7558 2.4375 -0.0705 -179.8771 -0.1302 179.7107 -179.903 -0.0621 0.042 -179.7823 179.8498 0.0254 179.9133 0.1001 0.0722 -179.741 -179.8701 -0.0569 -0.0455 179.7677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00081 0.00181 0.00220 0.00311 0.00355 0.00433 0.00512 0.00709 0.00841 0.01521 0.01578 0.01713 0.01735 0.01893 0.02026 0.02228 0.02496 0.02572 0.02617 0.02868 0.02908 0.03597 0.03836 0.03987 0.04212 0.04373 0.04432 0.04464 0.04522 0.04548 0.04597 0.04683 0.04711 0.04793 0.04944 0.05309 0.05582 0.05803 0.06908 0.07303 0.07377 0.07659 0.08432 0.08578 0.08928 0.10800 0.10920 0.11181 0.11479 0.11690 0.11784 0.11831 0.11849 0.12401 0.12558 0.13167 0.13468 0.14065 0.14399 0.14641 0.14877 0.15046 0.15331 0.15631 0.16680 0.17904 0.18039 0.18473 0.18693 0.18742 0.19305 0.19481 0.20182 0.21177 0.21750 0.23555 0.23873 0.24788 0.25748 0.26189 0.26424 0.27240 0.27467 0.29179 0.30129 0.30897 0.31707 0.32168 0.32868 0.32923 0.33033 0.33112 0.33119 0.33252 0.33321 0.33560 0.33789 0.34013 0.34114 0.34220 0.34406 0.34721 0.35145 0.35284 0.35537 0.35622 0.35921 0.36078 0.36237 0.36888 0.37342 0.38151 0.40911 0.41048 0.41669 0.42841 0.46114 0.46166 0.46183 0.49504 0.50164 0.50823 0.56468 Angle between quadratic step and forces= 71.34 degrees. 1 2 0.00016019 0.00000004 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 3.34657 2.71186 1.83101 2.57403 2.75544 2.53733 2.49938 2.50817 2.56820 2.97781 2.92743 2.97327 2.91210 2.91190 2.91620 2.91078 2.06242 2.06866 2.05504 2.05805 2.06436 2.06752 2.06752 2.06399 2.06393 2.06735 2.06468 2.06786 2.06210 2.85335 2.06725 2.06410 2.64425 2.64487 2.03731 2.63441 2.05109 2.63399 2.05083 2.03964 2.62770 2.04678 2.62790 2.04681 1.91596 2.09734 1.90643 2.27897 1.79863 1.79866 1.84455 1.91811 1.93580 1.94789 1.95653 1.86212 1.94139 1.92786 1.92243 1.89795 1.89193 1.88081 1.99481 1.91425 1.89885 1.88482 1.90613 1.86030 2.01250 1.87030 1.85202 1.93185 1.91855 1.87199 1.95654 1.90808 1.96466 1.87477 1.88463 1.87111 1.94596 1.95589 1.91360 1.89562 1.88369 1.86599 1.96354 1.90673 1.94530 1.87467 1.88627 1.88440 1.93993 1.93232 1.90246 1.90834 1.91301 1.86626 2.11138 2.10795 2.06314 1.92583 2.14590 2.21145 2.11874 2.08801 2.07642 2.11852 2.08748 2.07718 1.99518 2.12839 2.15961 2.07317 2.10646 2.10355 2.07339 2.10592 2.10387 2.08192 2.08186 2.11940 2.67808 -1.50099 0.55381 -3.12112 -0.00809 -1.18366 2.94039 0.94453 1.99344 -0.16570 -2.16156 0.00466 -3.13410 3.11375 -0.02502 0.00912 -3.13636 0.00085 3.13949 -0.00648 3.13907 2.95014 -1.22368 0.85199 0.86557 2.97494 -1.23258 -1.22219 0.88718 2.96285 0.77628 -1.34296 2.91162 2.81676 0.69752 -1.33108 -1.32374 2.84021 0.81160 0.38716 2.51351 -1.70486 -1.67014 0.45622 2.52103 2.47578 -1.68105 0.38376 -1.18056 3.02575 0.94835 2.97578 0.89890 -1.17849 0.93554 -1.14135 3.06444 0.88011 -1.24897 2.96507 3.01517 0.88609 -1.18305 -1.22067 2.93344 0.86429 1.00199 3.08224 -1.11997 -1.12575 0.95449 3.03547 3.10619 -1.09675 0.98423 3.08447 0.95987 -1.08833 -1.06335 3.09524 1.04704 0.95310 -1.17149 3.06349 -1.58399 1.51608 0.55452 -2.62859 2.59502 -0.58809 3.10312 -0.04246 0.00201 3.13961 -3.10242 0.04254 -0.00123 -3.13945 -0.00227 3.13654 -3.13990 -0.00108 0.00073 -3.13779 3.13897 0.00044 3.14008 0.00175 0.00126 -3.13707 -3.13932 -0.00099 -0.00079 3.13754 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -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 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00029 0.00025 0.00027 0.00029 0.00025 0.00027 0.00027 0.00024 0.00026 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 -0.00008 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00003 0.00002 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00007 -0.00005 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00010 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00002 -0.00000 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00012 0.00011 0.00012 -0.00025 0.00013 0.00002 0.00004 -0.00006 -0.00045 -0.00044 -0.00053 -0.00009 0.00003 0.00034 0.00046 -0.00012 -0.00004 0.00002 -0.00011 0.00006 -0.00001 0.00009 0.00008 0.00009 0.00006 0.00005 0.00006 0.00009 0.00008 0.00009 0.00001 0.00003 0.00001 0.00003 0.00006 0.00003 0.00000 0.00003 0.00000 -0.00019 -0.00022 -0.00012 -0.00020 -0.00024 -0.00014 -0.00016 -0.00020 -0.00010 0.00004 0.00005 0.00006 0.00006 0.00007 0.00009 0.00003 0.00004 0.00006 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00029 0.00025 0.00027 0.00029 0.00025 0.00027 0.00027 0.00024 0.00026 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 -0.00008 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00003 0.00002 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 3.34651 2.71181 1.83101 2.57403 2.75546 2.53734 2.49940 2.50816 2.56820 2.97785 2.92747 2.97333 2.91209 2.91191 2.91620 2.91077 2.06241 2.06864 2.05503 2.05804 2.06435 2.06752 2.06751 2.06398 2.06392 2.06733 2.06467 2.06785 2.06208 2.85333 2.06724 2.06410 2.64424 2.64486 2.03731 2.63439 2.05109 2.63397 2.05083 2.03963 2.62770 2.04678 2.62789 2.04682 1.91597 2.09736 1.90643 2.27897 1.79863 1.79866 1.84457 1.91813 1.93579 1.94786 1.95652 1.86211 1.94139 1.92784 1.92242 1.89795 1.89194 1.88083 1.99480 1.91421 1.89883 1.88483 1.90615 1.86035 2.01247 1.87029 1.85200 1.93185 1.91851 1.87208 1.95654 1.90806 1.96463 1.87478 1.88467 1.87112 1.94594 1.95587 1.91359 1.89564 1.88371 1.86601 1.96349 1.90671 1.94530 1.87467 1.88631 1.88443 1.93994 1.93231 1.90244 1.90835 1.91301 1.86628 2.11138 2.10795 2.06313 1.92584 2.14588 2.21146 2.11875 2.08801 2.07642 2.11852 2.08748 2.07718 1.99518 2.12838 2.15962 2.07318 2.10647 2.10354 2.07341 2.10593 2.10385 2.08193 2.08187 2.11938 2.67820 -1.50088 0.55393 -3.12138 -0.00796 -1.18364 2.94043 0.94447 1.99298 -0.16614 -2.16209 0.00457 -3.13407 3.11409 -0.02455 0.00900 -3.13640 0.00087 3.13937 -0.00642 3.13906 2.95023 -1.22360 0.85208 0.86564 2.97499 -1.23252 -1.22210 0.88726 2.96294 0.77629 -1.34293 2.91163 2.81679 0.69758 -1.33105 -1.32374 2.84024 0.81161 0.38697 2.51329 -1.70498 -1.67034 0.45598 2.52089 2.47561 -1.68125 0.38366 -1.18052 3.02579 0.94841 2.97585 0.89897 -1.17841 0.93557 -1.14131 3.06450 0.88010 -1.24897 2.96508 3.01515 0.88608 -1.18306 -1.22067 2.93345 0.86430 1.00228 3.08249 -1.11970 -1.12546 0.95475 3.03574 3.10646 -1.09651 0.98448 3.08445 0.95985 -1.08836 -1.06341 3.09518 1.04696 0.95311 -1.17149 3.06348 -1.58396 1.51610 0.55455 -2.62857 2.59508 -0.58804 3.10311 -0.04247 0.00201 3.13961 -3.10241 0.04256 -0.00122 -3.13944 -0.00227 3.13654 -3.13990 -0.00109 0.00073 -3.13779 3.13897 0.00044 3.14008 0.00175 0.00127 -3.13707 -3.13933 -0.00100 -0.00080 3.13753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000780 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.941043e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.7709 1.4351 0.9689 1.3621 1.4581 1.3427 1.3226 1.3273 1.359 1.5758 1.5491 1.5734 1.541 1.5409 1.5432 1.5403 1.0914 1.0947 1.0875 1.0891 1.0924 1.0941 1.0941 1.0922 1.0922 1.094 1.0926 1.0943 1.0912 1.5099 1.0939 1.0923 1.3993 1.3996 1.0781 1.3941 1.0854 1.3938 1.0853 1.0793 1.3905 1.0831 1.3906 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 20 109.7767 120.1689 109.2305 130.5755 103.0538 103.0555 105.6849 109.8996 110.9132 111.6056 112.1009 106.6914 111.2335 110.4581 110.1468 108.7445 108.3996 107.7625 114.2944 109.6783 108.7961 107.9925 109.2132 106.5876 115.3077 107.1604 106.1127 110.6866 109.9246 107.257 112.1016 109.3251 112.5666 107.4167 107.9816 107.2065 111.4951 112.0645 109.6415 108.6111 107.9272 106.9134 112.5025 109.2476 111.4577 107.4105 108.0755 107.9684 111.15 110.714 109.0027 109.3399 109.6076 106.9287 120.9732 120.7764 118.2091 110.3421 122.9512 126.7065 121.3951 119.6341 118.9704 121.3822 119.6037 119.0138 114.3155 121.9477 123.7364 118.7838 120.6912 120.5248 118.7967 120.6601 120.5429 119.285 119.2819 121.4328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 153.4429 -86.0003 31.7308 -178.8271 -0.4633 -67.8186 168.4719 54.1176 114.2156 -9.4939 -123.8482 0.2671 -179.5708 178.4046 -1.4334 0.5223 -179.7 0.0489 179.8793 -0.3714 179.8555 169.0306 -70.1116 48.8154 49.5937 170.4515 -70.6216 -70.0261 50.8317 169.7586 44.4775 -76.9457 166.8237 161.3884 39.9651 -76.2655 -75.8446 162.7321 46.5015 22.1827 144.0138 -97.6811 -95.6918 26.1393 144.4444 141.8516 -96.3173 21.9878 -67.6409 173.3626 54.3365 170.4999 51.5033 -67.5228 53.6023 -65.3943 175.5796 50.4268 -71.5605 169.8862 172.7568 50.7695 -67.7838 -69.9391 168.0736 49.5203 57.4099 176.5993 -64.1696 -64.5009 54.6884 173.9196 177.9715 -62.8391 56.3921 176.7271 54.9966 -62.3566 -60.9252 177.3443 59.991 54.6088 -67.1217 175.5251 -90.7562 86.8648 31.7719 -150.6071 148.6839 -33.6951 177.7959 -2.4328 0.1153 179.8866 -177.7558 2.4375 -0.0705 -179.8771 -0.1302 179.7107 -179.903 -0.0621 0.042 -179.7823 179.8498 0.0254 179.9133 0.1001 0.0722 -179.741 -179.8701 -0.0569 -0.0455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1788.8814814733 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 -0.0506771081 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.808519 0.000000 9.933049 2.756900 0.000000 9.947412 2.807885 1.362120 0.000000 12.000399 4.401494 2.191687 2.253120 0.000000 8.286094 1.435055 2.561854 3.173450 4.597655 0.000000 9.141050 2.401081 3.468816 4.337452 5.199892 1.575789 0.000000 6.750291 2.443881 3.740872 4.158531 5.891199 1.549132 2.584691 0.000000 8.771804 2.479288 1.458118 2.444943 3.620389 1.573389 2.612337 2.505090 0.000000 8.859436 3.772067 4.337808 5.400696 6.147994 2.572308 1.541016 2.961240 3.191891 0.000000 10.612505 2.982911 3.250659 4.229751 4.409778 2.560257 1.540913 3.932939 2.979124 2.505049 0.000000 9.210193 2.756453 4.699355 5.298200 6.296227 2.557273 1.543185 3.155758 3.958128 2.501478 2.491325 0.000000 6.072887 2.867800 4.114746 4.063808 6.146184 2.595348 3.956085 1.540317 3.185813 4.491706 5.149675 4.378545 0.000000 4.563582 4.315969 5.513228 5.482361 7.568228 3.919013 5.086099 2.516105 4.467477 5.300194 6.424432 5.370564 1.509927 0.000000 11.211026 3.809243 1.342698 2.205218 1.327267 3.643855 4.136748 4.950536 2.544772 4.919845 3.414361 5.400489 5.447667 6.834867 0.000000 4.028206 5.348686 5.974234 6.024648 8.010529 4.729820 5.900174 3.362936 4.893774 5.856479 7.185849 6.417876 2.532293 1.399276 7.239508 0.000000 4.028138 4.956778 6.629892 6.547863 8.663740 4.741526 5.695279 3.325577 5.591624 5.924157 7.122019 5.609791 2.530115 1.399605 7.952653 2.401736 0.000000 11.239175 3.838303 2.102025 1.322616 1.359034 4.301967 5.231211 5.430091 3.496635 6.325006 4.762540 6.180027 5.380233 6.795121 2.103224 7.305194 7.847585 0.000000 2.734745 6.652378 7.356493 7.410936 9.392605 6.022183 7.075408 4.572770 6.239693 6.877806 8.429208 7.480283 3.820445 2.435933 8.607737 1.394069 2.787417 8.684455 0.000000 2.734789 6.338032 7.903154 7.846243 9.960787 6.030988 6.903123 4.544550 6.805774 6.935345 8.373734 6.791858 3.818728 2.435874 9.221154 2.787203 1.393847 9.149775 2.425737 0.000000 1.770931 7.054103 8.199020 8.202044 10.266791 6.559109 7.497397 5.038623 7.062435 7.346161 8.942871 7.625052 4.302015 2.792654 9.491612 2.396612 2.396670 9.501438 1.390518 1.390622 0.000000 6.588319 2.834593 4.643231 5.045103 6.733725 2.174758 2.670022 1.091384 3.448958 2.969614 4.169925 2.713123 2.145283 2.739909 5.794538 3.765058 3.080958 6.283502 4.772822 4.247831 4.951763 0.000000 6.520041 3.366205 4.009715 4.637257 6.198352 2.165856 2.942807 1.094686 2.595241 2.767046 4.248592 3.765955 2.163491 2.710217 5.131199 3.114879 3.662163 5.883368 4.247380 4.666958 4.889655 1.752598 0.000000 9.176340 3.337512 2.060201 3.306543 3.927201 2.206137 2.646584 3.056312 1.087483 2.772796 2.833202 4.162520 4.001645 5.122304 2.657870 5.395117 6.242767 4.146046 6.661761 7.371235 7.533474 3.893966 2.820449 0.000000 8.048796 3.041049 2.047832 2.648526 4.129053 2.197619 3.471408 2.478333 1.089074 3.846355 4.044819 4.717585 2.742897 3.862413 3.203124 4.071360 5.130244 3.802616 5.419684 6.261758 6.362610 3.555092 2.390767 1.752540 0.000000 7.956631 4.097456 5.012926 5.951230 6.978121 2.900859 2.198835 2.701598 3.712441 1.092413 3.472140 2.712760 4.206129 4.738603 5.770933 5.283667 5.214950 7.003788 6.165659 6.105464 6.518285 2.448448 2.401681 3.439685 4.133136 0.000000 9.717910 4.558665 5.101515 6.216237 6.693224 3.515046 2.165098 4.009108 4.113479 1.094087 2.659178 2.768410 5.544786 6.330188 5.475304 6.898828 6.855935 7.017992 7.862528 7.823747 8.268575 3.877549 3.838791 3.580485 4.856834 1.762351 0.000000 8.942922 4.151184 4.021759 5.211315 5.814305 2.802976 2.205850 3.198023 2.847209 1.094082 2.838111 3.479577 4.626241 5.419892 4.514333 5.743650 6.247849 6.095998 6.784604 7.219902 7.441347 3.515073 2.718506 2.130137 3.403937 1.768706 1.761317 0.000000 10.975347 2.624970 3.003480 3.713602 3.842575 2.740509 2.191055 4.239497 3.153028 3.469909 1.092214 2.825816 5.214665 6.607841 3.117036 7.463128 7.291060 4.095188 8.762647 8.614608 9.257434 4.525036 4.754756 3.305773 4.211215 4.343261 3.709044 3.801025 0.000000 10.869414 3.573328 2.934823 4.130723 3.971937 2.918693 2.198110 4.266645 2.751223 2.696397 1.092184 3.458489 5.457370 6.716014 2.831118 7.292094 7.574910 4.557818 8.548645 8.792945 9.210763 4.699716 4.361405 2.293883 3.800100 3.756255 2.868156 2.594003 1.774038 0.000000 11.276287 3.873554 4.317940 5.282321 5.269850 3.505023 2.168987 4.742062 4.038585 2.798672 1.093993 2.630029 6.045958 7.245263 4.332086 8.038595 7.824267 5.723179 9.222672 9.033953 9.654838 4.786130 5.023520 3.774727 5.089003 3.746121 2.509378 3.288898 1.767862 1.756391 0.000000 8.293077 3.058906 5.245127 5.742887 7.026730 2.805217 2.205842 2.829343 4.320537 2.806724 3.470560 1.092580 3.963048 4.715687 6.121682 5.816555 4.758317 6.763852 6.761612 5.865903 6.764306 2.058788 3.464359 4.603596 4.874236 2.573536 3.214463 3.798177 3.816161 4.345843 3.672935 0.000000 9.920950 3.789039 5.482010 6.196973 6.937593 3.506172 2.166141 4.099751 4.764244 2.678190 2.733585 1.094263 5.408801 6.314769 6.006508 7.309492 6.488418 6.981098 8.305773 7.585035 8.410648 3.589884 4.549655 4.770801 5.585920 2.939089 2.492493 3.720639 3.224080 3.678255 2.416756 1.762558 0.000000 9.706980 2.463541 4.681174 5.055136 6.047503 2.843675 2.191847 3.628872 4.233580 3.467251 2.712004 1.091215 4.580753 5.699812 5.349813 6.855888 5.895782 5.830689 7.971110 7.153011 8.081485 3.273274 4.431093 4.621888 5.020943 3.757390 3.736322 4.349714 2.608268 3.770484 2.889459 1.767573 1.767736 0.000000 6.530537 3.085819 3.587434 3.417047 5.526523 2.821395 4.344269 2.182033 2.854231 4.899216 5.316831 5.034905 1.093939 2.137901 4.915104 2.668216 3.372541 4.713567 4.042663 4.543027 4.788359 3.061662 2.554551 3.735510 2.153119 4.783576 5.978241 4.818712 5.311966 5.445785 6.313653 4.800370 6.069901 5.184306 0.000000 6.532758 2.568247 4.351294 4.053906 6.203493 2.850406 4.158685 2.159004 3.683137 4.981138 5.269221 4.290477 1.092275 2.140058 5.667225 3.368921 2.677236 5.305761 4.541157 4.049337 4.790621 2.461395 3.058477 4.613871 3.435274 4.752524 5.965372 5.278725 5.145328 5.736107 6.130882 3.875673 5.364589 4.248138 1.756595 0.000000 8.856592 0.968931 2.421924 2.062313 3.951919 1.984731 3.224739 2.830686 2.472920 4.508749 3.643139 3.723990 2.807107 4.302885 3.558068 5.246177 5.073196 3.155158 6.591684 6.453261 7.088047 3.432369 3.693800 3.489137 2.819933 4.839051 5.355254 4.713635 3.166503 4.045074 4.614194 3.980971 4.750756 3.389559 2.720571 2.464972 0.000000 11.601306 4.405678 2.130694 3.233129 2.152789 3.982491 4.132399 5.291201 2.884782 4.659636 3.230928 5.487229 6.018475 7.343022 1.078097 7.682016 8.460578 3.159212 9.011459 9.689794 9.916135 6.079660 5.315917 2.569713 3.628437 5.605055 5.060872 4.146022 3.196468 2.377403 4.000396 6.274023 5.929280 5.580888 5.562794 6.342426 4.343014 0.000000 4.876490 5.331028 5.438136 5.546281 7.406287 4.606257 5.842174 3.455786 4.419002 5.764397 6.984462 6.602836 2.736063 2.153598 6.635592 1.085392 3.389048 6.772527 2.141794 3.872559 3.377292 4.116550 3.042574 4.855294 3.468428 5.344271 6.827188 5.461712 7.269296 6.936190 7.896922 6.158236 7.495052 7.051766 2.470824 3.694880 5.131270 7.053974 0.000000 4.876686 4.604008 6.658141 6.519668 8.619936 4.627087 5.466272 3.389973 5.709215 5.886273 6.866107 5.121129 2.731735 2.153454 7.961134 3.388663 1.085254 7.780858 3.872638 2.141949 3.377497 2.928241 3.985067 6.418215 5.425237 5.221953 6.749189 6.374036 6.949692 7.457583 7.501944 4.233748 5.994013 5.276937 3.701663 2.485042 4.809714 8.497355 4.291236 0.000000 11.723425 4.499841 3.142626 2.103572 2.154348 5.165836 6.150246 6.208414 4.479048 7.318147 5.700345 6.965459 5.959149 7.334571 3.146153 7.868345 8.330070 1.079329 9.221527 9.622369 10.002237 7.031447 6.737703 5.194936 4.681540 7.957285 8.018556 7.136549 4.932128 5.574774 6.626508 7.512414 7.793756 6.499412 5.266971 5.751216 3.722509 4.173209 7.368069 8.224417 0.000000 2.872758 7.492102 7.893711 7.989772 9.878680 6.771861 7.820281 5.381660 6.793693 7.503389 9.121906 8.349227 4.689390 3.417476 9.086491 2.158222 3.870518 9.221452 1.083109 3.405764 2.153271 5.671431 4.905875 7.122555 5.898592 6.816507 8.475718 7.280481 9.498338 9.134803 9.929063 7.675863 9.147787 8.885859 4.741957 5.482321 7.386320 9.445216 2.472685 4.955726 9.764740 0.000000 2.873120 6.992325 8.779994 8.694959 10.819840 6.785453 7.542161 5.338864 7.696490 7.596272 9.030576 7.231489 4.686762 3.417313 10.096469 3.870324 2.157710 9.986840 3.405888 1.083127 2.153571 4.875499 5.540036 8.268479 7.226377 6.719418 8.411479 7.987593 9.254964 9.536518 9.616347 6.234784 7.961245 7.551768 5.486099 4.750610 7.166276 10.568110 4.955669 2.472612 10.427471 4.298283 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530900 0.1127076 0.1016837 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= 1.01D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95466653849 -1322.95466654 1 1.317997443394e+03 -6.676380174862e+03 2.246602154520e+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. 13326 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= 800000000 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= 4.26D-14 1.00D-09 XBig12= 2.51D+02 7.71D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 5.12D+01 1.08D+00. 129 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.49D-01 6.78D-02. 129 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.84D-03 3.19D-03. 129 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 4.81D-06 2.07D-04. 109 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 9.02D-09 8.89D-06. 33 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.21D-11 2.51D-07. 4 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.15D-14 7.24D-09. 1 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 6.17D-17 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 792 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.490 17.386 264.042 -5.003 9.971 268.969 384.453 19.760 286.620 -5.092 13.668 310.460 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT149754.100S Sun Aug 29 15:30:41 2021 -2.58932260e-01 6.49559653e-01 -1.27073956e+00 3.66490202e+02 1.73864613e+01 2.64042133e+02 -5.00317537e+00 9.97078248e+00 2.68969158e+02 -0.0011 0.0010 0.0016 4.8933 6.6773 8.3480 19.4958 26.3418 31.1923 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 19.0285 26.0812 31.1063 46.3206 81.1940 91.6493 110.3422 136.8280 140.9220 182.1937 230.5704 232.4605 255.3301 265.1157 278.8783 302.2128 310.9861 332.2459 349.3465 362.3475 377.4016 386.4716 398.1166 405.4642 418.1162 423.7792 436.0715 440.7213 494.2341 530.7729 544.3056 587.8877 644.8242 655.1844 666.1091 689.1386 715.2228 738.9930 780.9954 790.6438 821.8841 827.1609 835.1352 861.4976 883.0588 889.0754 899.9164 943.3982 946.2866 951.2416 955.4193 963.7205 976.7979 984.1556 1003.3661 1026.1326 1026.5515 1035.1336 1045.0187 1071.3569 1091.4090 1095.7144 1122.2357 1139.7419 1150.5081 1195.7583 1204.4312 1215.5602 1227.6688 1232.6609 1241.1667 1245.8866 1254.0167 1292.9426 1304.9359 1316.9152 1323.2393 1334.2290 1348.9361 1367.1887 1380.5280 1399.2967 1402.9008 1404.0350 1415.0617 1433.4891 1434.7068 1473.6056 1480.7812 1485.7861 1488.9658 1489.9129 1494.8332 1502.8685 1505.2364 1514.5040 1516.1139 1526.0433 1533.1781 1611.4828 1628.3414 3023.5557 3027.4311 3033.3813 3038.1815 3043.5972 3077.6965 3080.4409 3085.2387 3089.1471 3096.0998 3096.6409 3100.5367 3108.4284 3110.9061 3155.5843 3163.8306 3166.4614 3195.6402 3196.7816 3249.5107 3267.7832 3700.6357 3.8797 5.8181 5.6876 6.4183 5.0276 3.1012 4.5899 4.3466 4.1846 4.1506 2.1325 1.6391 2.7258 2.3395 1.9724 2.9256 2.0497 2.5429 1.8427 2.9008 2.7983 3.1650 2.7035 5.1969 2.9104 1.5793 1.9569 1.7939 2.5412 2.8314 2.4766 3.8203 6.8713 4.3856 4.1418 3.3276 3.7597 3.6039 3.7119 1.5645 2.2368 2.5573 1.2534 2.5441 2.1503 1.4361 1.4155 1.8463 1.6945 2.0389 6.5738 1.3967 1.2057 1.3644 2.6323 4.0773 2.4620 2.5100 1.6249 2.2753 2.9005 1.9907 3.0821 1.4284 1.9317 1.5233 1.1291 1.6999 2.8070 2.0639 2.2735 3.0466 2.4454 2.5635 1.3838 2.7835 1.2994 2.3418 1.4834 1.5793 2.2437 1.4138 1.2864 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0.797 1.392 0.839 28 0.801 1.381 0.824 29 0.850 1.263 0.673 30 0.886 1.182 0.585 31 0.899 1.152 0.556 32 0.945 1.058 0.471 0.173125e+24 23.238359 53.508299 0.750623e+08 7.875422 18.133829 0.100000e+01 0.000000 0.000000 0.211577e+09 8.325469 19.170102 0.109010e+08 7.037468 16.204368 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1322.9546665 5.938E-9 5.682E-6 0.3617508 0.3820031 -1322.5726634 -1322.5717192 -1322.6434375 -2.0942105,-10.3271134,12.4213239,-14.9559471,7.8956106,8.0532847 C01 [X(C16H22Cl1N3O1)] -0.6972545 0.2118513 -1.2540765 -0.6269565 -0.4820578 0.2012808 -0.4986671 -0.5983578 0.164722 0.2139394 0.171531 -0.2102391 -0.694754 0.0177987 -0.1444577 -0.1270048 -0.9721613 0.2336292 -0.0263174 0.2181739 -1.1265957 -0.0880297 -0.0056269 0.0615129 -0.2062499 -0.7980188 0.1341585 0.1295679 0.2492347 -0.1835362 -0.5651117 -0.3936677 -0.0771538 -0.1663487 -0.4606232 -0.077813 -0.152097 -0.3249649 -0.2713668 -0.5597487 -0.0764292 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0.0484525 0.0474617 0.1158637 0.6842564 0.0367345 0.0649417 0.0657602 0.3334822 0.1422946 0.0081271 -0.0537371 -0.0085494 0.138129 0.0429586 -0.0462778 0.0615252 0.1241312 0.1274489 -0.0600834 0.0053236 -0.0572842 -0.0409182 -0.1066859 0.0114844 -0.0984229 0.0659143 0.0634293 -0.0096429 0.1272765 -0.0169423 0.1066283 -0.0244496 0.1228294 -0.0327583 -0.0082213 0.1204197 0.0016218 -0.0596977 0.0068345 0.0928053 0.0593582 -0.0627126 0.0583092 0.0863797 0.0830663 -0.0127597 0.1066149 -0.0221867 0.1292807 -0.0213793 0.105917 -0.0239315 0.037477 0.1372697 -0.0577527 0.0027117 -0.0563394 0.0100173 -0.0850272 0.0116146 -0.0773892 0.1019964 302.9168091|51.9083029|326.0854654|-16.6831239|-3.5672458|270.4992188 -0.000006712 -0.000012646 -0.000001931 0.000002125 -0.000000249 -0.000007062 0.000012363 -0.000007363 -0.000007694 -0.000008974 0.000010001 0.000006972 -0.000008025 0.000010016 0.000003367 0.000000551 -0.000005505 0.000018428 -0.000007460 0.000008787 -0.000005114 0.000010575 0.000010945 -0.000006757 -0.000000361 0.000002082 -0.000017081 0.000004582 0.000005210 -0.000002906 -0.000008578 -0.000004380 0.000001924 -0.000001792 0.000006136 0.000013766 0.000004461 -0.000001878 -0.000001301 -0.000000167 -0.000001444 0.000000120 -0.000011145 -0.000002574 0.000012850 0.000003065 0.000002567 -0.000002545 0.000007899 -0.000000014 -0.000007649 0.000003849 -0.000011942 -0.000004582 -0.000007331 -0.000007615 0.000001296 -0.000003882 -0.000011918 -0.000003655 0.000009886 0.000004483 -0.000007535 -0.000000705 -0.000003175 0.000002345 -0.000002381 -0.000003566 0.000002081 -0.000007007 0.000000605 0.000006880 -0.000002967 0.000000980 0.000008200 -0.000002881 -0.000001836 0.000002892 0.000000336 0.000001483 0.000004948 -0.000002469 -0.000000425 0.000005586 0.000001669 0.000003984 0.000001686 0.000001378 0.000005019 0.000004446 0.000003940 0.000003364 0.000003509 0.000003117 -0.000000131 -0.000003441 0.000004977 -0.000000297 0.000001212 0.000003604 0.000002203 -0.000002629 -0.000001681 0.000000777 -0.000002749 0.000000397 0.000001659 -0.000003617 -0.000001246 -0.000000307 0.000000058 -0.000000301 0.000002424 0.000000340 -0.000000566 -0.000001157 -0.000002293 0.000004439 -0.000001434 -0.000003202 -0.000002314 0.000001680 -0.000000054 0.000000319 -0.000002516 -0.000004221 0.000005411 -0.000002033 -0.000004890 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 29-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/CONF138/ #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 CONF138 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 1788.8814814733 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 -0.0506771081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.808519 0.000000 9.933049 2.756900 0.000000 9.947412 2.807885 1.362120 0.000000 12.000399 4.401494 2.191687 2.253120 0.000000 8.286094 1.435055 2.561854 3.173450 4.597655 0.000000 9.141050 2.401081 3.468816 4.337452 5.199892 1.575789 0.000000 6.750291 2.443881 3.740872 4.158531 5.891199 1.549132 2.584691 0.000000 8.771804 2.479288 1.458118 2.444943 3.620389 1.573389 2.612337 2.505090 0.000000 8.859436 3.772067 4.337808 5.400696 6.147994 2.572308 1.541016 2.961240 3.191891 0.000000 10.612505 2.982911 3.250659 4.229751 4.409778 2.560257 1.540913 3.932939 2.979124 2.505049 0.000000 9.210193 2.756453 4.699355 5.298200 6.296227 2.557273 1.543185 3.155758 3.958128 2.501478 2.491325 0.000000 6.072887 2.867800 4.114746 4.063808 6.146184 2.595348 3.956085 1.540317 3.185813 4.491706 5.149675 4.378545 0.000000 4.563582 4.315969 5.513228 5.482361 7.568228 3.919013 5.086099 2.516105 4.467477 5.300194 6.424432 5.370564 1.509927 0.000000 11.211026 3.809243 1.342698 2.205218 1.327267 3.643855 4.136748 4.950536 2.544772 4.919845 3.414361 5.400489 5.447667 6.834867 0.000000 4.028206 5.348686 5.974234 6.024648 8.010529 4.729820 5.900174 3.362936 4.893774 5.856479 7.185849 6.417876 2.532293 1.399276 7.239508 0.000000 4.028138 4.956778 6.629892 6.547863 8.663740 4.741526 5.695279 3.325577 5.591624 5.924157 7.122019 5.609791 2.530115 1.399605 7.952653 2.401736 0.000000 11.239175 3.838303 2.102025 1.322616 1.359034 4.301967 5.231211 5.430091 3.496635 6.325006 4.762540 6.180027 5.380233 6.795121 2.103224 7.305194 7.847585 0.000000 2.734745 6.652378 7.356493 7.410936 9.392605 6.022183 7.075408 4.572770 6.239693 6.877806 8.429208 7.480283 3.820445 2.435933 8.607737 1.394069 2.787417 8.684455 0.000000 2.734789 6.338032 7.903154 7.846243 9.960787 6.030988 6.903123 4.544550 6.805774 6.935345 8.373734 6.791858 3.818728 2.435874 9.221154 2.787203 1.393847 9.149775 2.425737 0.000000 1.770931 7.054103 8.199020 8.202044 10.266791 6.559109 7.497397 5.038623 7.062435 7.346161 8.942871 7.625052 4.302015 2.792654 9.491612 2.396612 2.396670 9.501438 1.390518 1.390622 0.000000 6.588319 2.834593 4.643231 5.045103 6.733725 2.174758 2.670022 1.091384 3.448958 2.969614 4.169925 2.713123 2.145283 2.739909 5.794538 3.765058 3.080958 6.283502 4.772822 4.247831 4.951763 0.000000 6.520041 3.366205 4.009715 4.637257 6.198352 2.165856 2.942807 1.094686 2.595241 2.767046 4.248592 3.765955 2.163491 2.710217 5.131199 3.114879 3.662163 5.883368 4.247380 4.666958 4.889655 1.752598 0.000000 9.176340 3.337512 2.060201 3.306543 3.927201 2.206137 2.646584 3.056312 1.087483 2.772796 2.833202 4.162520 4.001645 5.122304 2.657870 5.395117 6.242767 4.146046 6.661761 7.371235 7.533474 3.893966 2.820449 0.000000 8.048796 3.041049 2.047832 2.648526 4.129053 2.197619 3.471408 2.478333 1.089074 3.846355 4.044819 4.717585 2.742897 3.862413 3.203124 4.071360 5.130244 3.802616 5.419684 6.261758 6.362610 3.555092 2.390767 1.752540 0.000000 7.956631 4.097456 5.012926 5.951230 6.978121 2.900859 2.198835 2.701598 3.712441 1.092413 3.472140 2.712760 4.206129 4.738603 5.770933 5.283667 5.214950 7.003788 6.165659 6.105464 6.518285 2.448448 2.401681 3.439685 4.133136 0.000000 9.717910 4.558665 5.101515 6.216237 6.693224 3.515046 2.165098 4.009108 4.113479 1.094087 2.659178 2.768410 5.544786 6.330188 5.475304 6.898828 6.855935 7.017992 7.862528 7.823747 8.268575 3.877549 3.838791 3.580485 4.856834 1.762351 0.000000 8.942922 4.151184 4.021759 5.211315 5.814305 2.802976 2.205850 3.198023 2.847209 1.094082 2.838111 3.479577 4.626241 5.419892 4.514333 5.743650 6.247849 6.095998 6.784604 7.219902 7.441347 3.515073 2.718506 2.130137 3.403937 1.768706 1.761317 0.000000 10.975347 2.624970 3.003480 3.713602 3.842575 2.740509 2.191055 4.239497 3.153028 3.469909 1.092214 2.825816 5.214665 6.607841 3.117036 7.463128 7.291060 4.095188 8.762647 8.614608 9.257434 4.525036 4.754756 3.305773 4.211215 4.343261 3.709044 3.801025 0.000000 10.869414 3.573328 2.934823 4.130723 3.971937 2.918693 2.198110 4.266645 2.751223 2.696397 1.092184 3.458489 5.457370 6.716014 2.831118 7.292094 7.574910 4.557818 8.548645 8.792945 9.210763 4.699716 4.361405 2.293883 3.800100 3.756255 2.868156 2.594003 1.774038 0.000000 11.276287 3.873554 4.317940 5.282321 5.269850 3.505023 2.168987 4.742062 4.038585 2.798672 1.093993 2.630029 6.045958 7.245263 4.332086 8.038595 7.824267 5.723179 9.222672 9.033953 9.654838 4.786130 5.023520 3.774727 5.089003 3.746121 2.509378 3.288898 1.767862 1.756391 0.000000 8.293077 3.058906 5.245127 5.742887 7.026730 2.805217 2.205842 2.829343 4.320537 2.806724 3.470560 1.092580 3.963048 4.715687 6.121682 5.816555 4.758317 6.763852 6.761612 5.865903 6.764306 2.058788 3.464359 4.603596 4.874236 2.573536 3.214463 3.798177 3.816161 4.345843 3.672935 0.000000 9.920950 3.789039 5.482010 6.196973 6.937593 3.506172 2.166141 4.099751 4.764244 2.678190 2.733585 1.094263 5.408801 6.314769 6.006508 7.309492 6.488418 6.981098 8.305773 7.585035 8.410648 3.589884 4.549655 4.770801 5.585920 2.939089 2.492493 3.720639 3.224080 3.678255 2.416756 1.762558 0.000000 9.706980 2.463541 4.681174 5.055136 6.047503 2.843675 2.191847 3.628872 4.233580 3.467251 2.712004 1.091215 4.580753 5.699812 5.349813 6.855888 5.895782 5.830689 7.971110 7.153011 8.081485 3.273274 4.431093 4.621888 5.020943 3.757390 3.736322 4.349714 2.608268 3.770484 2.889459 1.767573 1.767736 0.000000 6.530537 3.085819 3.587434 3.417047 5.526523 2.821395 4.344269 2.182033 2.854231 4.899216 5.316831 5.034905 1.093939 2.137901 4.915104 2.668216 3.372541 4.713567 4.042663 4.543027 4.788359 3.061662 2.554551 3.735510 2.153119 4.783576 5.978241 4.818712 5.311966 5.445785 6.313653 4.800370 6.069901 5.184306 0.000000 6.532758 2.568247 4.351294 4.053906 6.203493 2.850406 4.158685 2.159004 3.683137 4.981138 5.269221 4.290477 1.092275 2.140058 5.667225 3.368921 2.677236 5.305761 4.541157 4.049337 4.790621 2.461395 3.058477 4.613871 3.435274 4.752524 5.965372 5.278725 5.145328 5.736107 6.130882 3.875673 5.364589 4.248138 1.756595 0.000000 8.856592 0.968931 2.421924 2.062313 3.951919 1.984731 3.224739 2.830686 2.472920 4.508749 3.643139 3.723990 2.807107 4.302885 3.558068 5.246177 5.073196 3.155158 6.591684 6.453261 7.088047 3.432369 3.693800 3.489137 2.819933 4.839051 5.355254 4.713635 3.166503 4.045074 4.614194 3.980971 4.750756 3.389559 2.720571 2.464972 0.000000 11.601306 4.405678 2.130694 3.233129 2.152789 3.982491 4.132399 5.291201 2.884782 4.659636 3.230928 5.487229 6.018475 7.343022 1.078097 7.682016 8.460578 3.159212 9.011459 9.689794 9.916135 6.079660 5.315917 2.569713 3.628437 5.605055 5.060872 4.146022 3.196468 2.377403 4.000396 6.274023 5.929280 5.580888 5.562794 6.342426 4.343014 0.000000 4.876490 5.331028 5.438136 5.546281 7.406287 4.606257 5.842174 3.455786 4.419002 5.764397 6.984462 6.602836 2.736063 2.153598 6.635592 1.085392 3.389048 6.772527 2.141794 3.872559 3.377292 4.116550 3.042574 4.855294 3.468428 5.344271 6.827188 5.461712 7.269296 6.936190 7.896922 6.158236 7.495052 7.051766 2.470824 3.694880 5.131270 7.053974 0.000000 4.876686 4.604008 6.658141 6.519668 8.619936 4.627087 5.466272 3.389973 5.709215 5.886273 6.866107 5.121129 2.731735 2.153454 7.961134 3.388663 1.085254 7.780858 3.872638 2.141949 3.377497 2.928241 3.985067 6.418215 5.425237 5.221953 6.749189 6.374036 6.949692 7.457583 7.501944 4.233748 5.994013 5.276937 3.701663 2.485042 4.809714 8.497355 4.291236 0.000000 11.723425 4.499841 3.142626 2.103572 2.154348 5.165836 6.150246 6.208414 4.479048 7.318147 5.700345 6.965459 5.959149 7.334571 3.146153 7.868345 8.330070 1.079329 9.221527 9.622369 10.002237 7.031447 6.737703 5.194936 4.681540 7.957285 8.018556 7.136549 4.932128 5.574774 6.626508 7.512414 7.793756 6.499412 5.266971 5.751216 3.722509 4.173209 7.368069 8.224417 0.000000 2.872758 7.492102 7.893711 7.989772 9.878680 6.771861 7.820281 5.381660 6.793693 7.503389 9.121906 8.349227 4.689390 3.417476 9.086491 2.158222 3.870518 9.221452 1.083109 3.405764 2.153271 5.671431 4.905875 7.122555 5.898592 6.816507 8.475718 7.280481 9.498338 9.134803 9.929063 7.675863 9.147787 8.885859 4.741957 5.482321 7.386320 9.445216 2.472685 4.955726 9.764740 0.000000 2.873120 6.992325 8.779994 8.694959 10.819840 6.785453 7.542161 5.338864 7.696490 7.596272 9.030576 7.231489 4.686762 3.417313 10.096469 3.870324 2.157710 9.986840 3.405888 1.083127 2.153571 4.875499 5.540036 8.268479 7.226377 6.719418 8.411479 7.987593 9.254964 9.536518 9.616347 6.234784 7.961245 7.551768 5.486099 4.750610 7.166276 10.568110 4.955669 2.472612 10.427471 4.298283 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530900 0.1127076 0.1016837 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= 1.01D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95466653824 -1322.95466654 1 1.317997441585e+03 -6.676380175526e+03 2.246602156994e+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. PT1472.400S Sun Aug 29 15:32:27 2021 GINC-COPERNICIO PAULAPLA 29-Aug-2021 0 Wavefunction tebuconazole CONF138 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9546665 RMSD=6.303e-09 Dipole=-0.6972543,0.2118499,-1.2540757 Quadrupole=-2.0942174,-10.3271008,12.4213182,-14.9559449,7.895606,8.0532745 PG=C01 [X(C16H22Cl1N3O1)] 0 5.0244521847 4.1506424791 -1.0396737099 0 -1.6679899103 -0.9232207273 1.6168541171 0 -1.721247119 -3.0796991386 -0.0999049583 0 -0.9576966173 -3.5502670058 0.9252423837 0 -2.5426248612 -5.0549042964 0.3769535202 0 -1.6863885768 -0.5399438964 0.234051072 0 -3.1053167014 0.0998106186 -0.0118537867 0 -0.5478140182 0.4719858996 -0.0478259588 0 -1.4277181423 -1.7820019982 -0.6965051226 0 -3.1708597695 0.8025872846 -1.381721906 0 -4.2008115577 -0.9824852535 0.0423509329 0 -3.4165958404 1.1400764263 1.0846740582 0 0.8057380904 0.0949941203 0.5833236792 0 1.8801944933 1.0839231294 0.1993396025 0 -2.6550340404 -3.9929207674 -0.411203682 0 2.6683274397 0.8848943904 -0.9396100884 0 2.0805771189 2.2499848879 0.9470307196 0 -1.4938080656 -4.7324666986 1.1788203275 0 3.6318532092 1.8147016964 -1.3275609621 0 3.0374415557 3.19372709 0.5774755557 0 3.8026205696 2.9617298721 -0.560289429 0 -0.8311798096 1.4574981659 0.3257907529 0 -0.424870551 0.5718880707 -1.130988618 0 -2.0154603293 -1.7077986485 -1.6084654526 0 -0.3793053722 -1.8142558365 -0.9895467863 0 -2.5317958788 1.687716998 -1.420577684 0 -4.1970975124 1.1310326451 -1.5714192398 0 -2.8845634981 0.1428353326 -2.2062081458 0 -4.114527949 -1.5945195212 0.9428513877 0 -4.1720151534 -1.6394404338 -0.8296855515 0 -5.1864765971 -0.5079209984 0.0509056012 0 -2.6630790807 1.929428956 1.138216087 0 -4.3764853244 1.6179922037 0.8664515783 0 -3.4887608678 0.6735984764 2.0685143136 0 1.1104498573 -0.9091874599 0.2743362729 0 0.6979875363 0.0743828648 1.6700759226 0 -1.0519211471 -1.660075045 1.7446512609 0 -3.3762135703 -3.8489550369 -1.1995358814 0 2.533580672 -0.0122824251 -1.5354236255 0 1.4831514547 2.4263002367 1.8357212676 0 -1.1152228992 -5.375907839 1.9583129354 0 4.2388675966 1.6468734461 -2.2087489268 0 3.1851340663 4.0904769986 1.1667045735 Gaussian 16 29-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/CONF138/ #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 CONF138 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 1788.8814814733 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 -0.0506771081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.808519 0.000000 9.933049 2.756900 0.000000 9.947412 2.807885 1.362120 0.000000 12.000399 4.401494 2.191687 2.253120 0.000000 8.286094 1.435055 2.561854 3.173450 4.597655 0.000000 9.141050 2.401081 3.468816 4.337452 5.199892 1.575789 0.000000 6.750291 2.443881 3.740872 4.158531 5.891199 1.549132 2.584691 0.000000 8.771804 2.479288 1.458118 2.444943 3.620389 1.573389 2.612337 2.505090 0.000000 8.859436 3.772067 4.337808 5.400696 6.147994 2.572308 1.541016 2.961240 3.191891 0.000000 10.612505 2.982911 3.250659 4.229751 4.409778 2.560257 1.540913 3.932939 2.979124 2.505049 0.000000 9.210193 2.756453 4.699355 5.298200 6.296227 2.557273 1.543185 3.155758 3.958128 2.501478 2.491325 0.000000 6.072887 2.867800 4.114746 4.063808 6.146184 2.595348 3.956085 1.540317 3.185813 4.491706 5.149675 4.378545 0.000000 4.563582 4.315969 5.513228 5.482361 7.568228 3.919013 5.086099 2.516105 4.467477 5.300194 6.424432 5.370564 1.509927 0.000000 11.211026 3.809243 1.342698 2.205218 1.327267 3.643855 4.136748 4.950536 2.544772 4.919845 3.414361 5.400489 5.447667 6.834867 0.000000 4.028206 5.348686 5.974234 6.024648 8.010529 4.729820 5.900174 3.362936 4.893774 5.856479 7.185849 6.417876 2.532293 1.399276 7.239508 0.000000 4.028138 4.956778 6.629892 6.547863 8.663740 4.741526 5.695279 3.325577 5.591624 5.924157 7.122019 5.609791 2.530115 1.399605 7.952653 2.401736 0.000000 11.239175 3.838303 2.102025 1.322616 1.359034 4.301967 5.231211 5.430091 3.496635 6.325006 4.762540 6.180027 5.380233 6.795121 2.103224 7.305194 7.847585 0.000000 2.734745 6.652378 7.356493 7.410936 9.392605 6.022183 7.075408 4.572770 6.239693 6.877806 8.429208 7.480283 3.820445 2.435933 8.607737 1.394069 2.787417 8.684455 0.000000 2.734789 6.338032 7.903154 7.846243 9.960787 6.030988 6.903123 4.544550 6.805774 6.935345 8.373734 6.791858 3.818728 2.435874 9.221154 2.787203 1.393847 9.149775 2.425737 0.000000 1.770931 7.054103 8.199020 8.202044 10.266791 6.559109 7.497397 5.038623 7.062435 7.346161 8.942871 7.625052 4.302015 2.792654 9.491612 2.396612 2.396670 9.501438 1.390518 1.390622 0.000000 6.588319 2.834593 4.643231 5.045103 6.733725 2.174758 2.670022 1.091384 3.448958 2.969614 4.169925 2.713123 2.145283 2.739909 5.794538 3.765058 3.080958 6.283502 4.772822 4.247831 4.951763 0.000000 6.520041 3.366205 4.009715 4.637257 6.198352 2.165856 2.942807 1.094686 2.595241 2.767046 4.248592 3.765955 2.163491 2.710217 5.131199 3.114879 3.662163 5.883368 4.247380 4.666958 4.889655 1.752598 0.000000 9.176340 3.337512 2.060201 3.306543 3.927201 2.206137 2.646584 3.056312 1.087483 2.772796 2.833202 4.162520 4.001645 5.122304 2.657870 5.395117 6.242767 4.146046 6.661761 7.371235 7.533474 3.893966 2.820449 0.000000 8.048796 3.041049 2.047832 2.648526 4.129053 2.197619 3.471408 2.478333 1.089074 3.846355 4.044819 4.717585 2.742897 3.862413 3.203124 4.071360 5.130244 3.802616 5.419684 6.261758 6.362610 3.555092 2.390767 1.752540 0.000000 7.956631 4.097456 5.012926 5.951230 6.978121 2.900859 2.198835 2.701598 3.712441 1.092413 3.472140 2.712760 4.206129 4.738603 5.770933 5.283667 5.214950 7.003788 6.165659 6.105464 6.518285 2.448448 2.401681 3.439685 4.133136 0.000000 9.717910 4.558665 5.101515 6.216237 6.693224 3.515046 2.165098 4.009108 4.113479 1.094087 2.659178 2.768410 5.544786 6.330188 5.475304 6.898828 6.855935 7.017992 7.862528 7.823747 8.268575 3.877549 3.838791 3.580485 4.856834 1.762351 0.000000 8.942922 4.151184 4.021759 5.211315 5.814305 2.802976 2.205850 3.198023 2.847209 1.094082 2.838111 3.479577 4.626241 5.419892 4.514333 5.743650 6.247849 6.095998 6.784604 7.219902 7.441347 3.515073 2.718506 2.130137 3.403937 1.768706 1.761317 0.000000 10.975347 2.624970 3.003480 3.713602 3.842575 2.740509 2.191055 4.239497 3.153028 3.469909 1.092214 2.825816 5.214665 6.607841 3.117036 7.463128 7.291060 4.095188 8.762647 8.614608 9.257434 4.525036 4.754756 3.305773 4.211215 4.343261 3.709044 3.801025 0.000000 10.869414 3.573328 2.934823 4.130723 3.971937 2.918693 2.198110 4.266645 2.751223 2.696397 1.092184 3.458489 5.457370 6.716014 2.831118 7.292094 7.574910 4.557818 8.548645 8.792945 9.210763 4.699716 4.361405 2.293883 3.800100 3.756255 2.868156 2.594003 1.774038 0.000000 11.276287 3.873554 4.317940 5.282321 5.269850 3.505023 2.168987 4.742062 4.038585 2.798672 1.093993 2.630029 6.045958 7.245263 4.332086 8.038595 7.824267 5.723179 9.222672 9.033953 9.654838 4.786130 5.023520 3.774727 5.089003 3.746121 2.509378 3.288898 1.767862 1.756391 0.000000 8.293077 3.058906 5.245127 5.742887 7.026730 2.805217 2.205842 2.829343 4.320537 2.806724 3.470560 1.092580 3.963048 4.715687 6.121682 5.816555 4.758317 6.763852 6.761612 5.865903 6.764306 2.058788 3.464359 4.603596 4.874236 2.573536 3.214463 3.798177 3.816161 4.345843 3.672935 0.000000 9.920950 3.789039 5.482010 6.196973 6.937593 3.506172 2.166141 4.099751 4.764244 2.678190 2.733585 1.094263 5.408801 6.314769 6.006508 7.309492 6.488418 6.981098 8.305773 7.585035 8.410648 3.589884 4.549655 4.770801 5.585920 2.939089 2.492493 3.720639 3.224080 3.678255 2.416756 1.762558 0.000000 9.706980 2.463541 4.681174 5.055136 6.047503 2.843675 2.191847 3.628872 4.233580 3.467251 2.712004 1.091215 4.580753 5.699812 5.349813 6.855888 5.895782 5.830689 7.971110 7.153011 8.081485 3.273274 4.431093 4.621888 5.020943 3.757390 3.736322 4.349714 2.608268 3.770484 2.889459 1.767573 1.767736 0.000000 6.530537 3.085819 3.587434 3.417047 5.526523 2.821395 4.344269 2.182033 2.854231 4.899216 5.316831 5.034905 1.093939 2.137901 4.915104 2.668216 3.372541 4.713567 4.042663 4.543027 4.788359 3.061662 2.554551 3.735510 2.153119 4.783576 5.978241 4.818712 5.311966 5.445785 6.313653 4.800370 6.069901 5.184306 0.000000 6.532758 2.568247 4.351294 4.053906 6.203493 2.850406 4.158685 2.159004 3.683137 4.981138 5.269221 4.290477 1.092275 2.140058 5.667225 3.368921 2.677236 5.305761 4.541157 4.049337 4.790621 2.461395 3.058477 4.613871 3.435274 4.752524 5.965372 5.278725 5.145328 5.736107 6.130882 3.875673 5.364589 4.248138 1.756595 0.000000 8.856592 0.968931 2.421924 2.062313 3.951919 1.984731 3.224739 2.830686 2.472920 4.508749 3.643139 3.723990 2.807107 4.302885 3.558068 5.246177 5.073196 3.155158 6.591684 6.453261 7.088047 3.432369 3.693800 3.489137 2.819933 4.839051 5.355254 4.713635 3.166503 4.045074 4.614194 3.980971 4.750756 3.389559 2.720571 2.464972 0.000000 11.601306 4.405678 2.130694 3.233129 2.152789 3.982491 4.132399 5.291201 2.884782 4.659636 3.230928 5.487229 6.018475 7.343022 1.078097 7.682016 8.460578 3.159212 9.011459 9.689794 9.916135 6.079660 5.315917 2.569713 3.628437 5.605055 5.060872 4.146022 3.196468 2.377403 4.000396 6.274023 5.929280 5.580888 5.562794 6.342426 4.343014 0.000000 4.876490 5.331028 5.438136 5.546281 7.406287 4.606257 5.842174 3.455786 4.419002 5.764397 6.984462 6.602836 2.736063 2.153598 6.635592 1.085392 3.389048 6.772527 2.141794 3.872559 3.377292 4.116550 3.042574 4.855294 3.468428 5.344271 6.827188 5.461712 7.269296 6.936190 7.896922 6.158236 7.495052 7.051766 2.470824 3.694880 5.131270 7.053974 0.000000 4.876686 4.604008 6.658141 6.519668 8.619936 4.627087 5.466272 3.389973 5.709215 5.886273 6.866107 5.121129 2.731735 2.153454 7.961134 3.388663 1.085254 7.780858 3.872638 2.141949 3.377497 2.928241 3.985067 6.418215 5.425237 5.221953 6.749189 6.374036 6.949692 7.457583 7.501944 4.233748 5.994013 5.276937 3.701663 2.485042 4.809714 8.497355 4.291236 0.000000 11.723425 4.499841 3.142626 2.103572 2.154348 5.165836 6.150246 6.208414 4.479048 7.318147 5.700345 6.965459 5.959149 7.334571 3.146153 7.868345 8.330070 1.079329 9.221527 9.622369 10.002237 7.031447 6.737703 5.194936 4.681540 7.957285 8.018556 7.136549 4.932128 5.574774 6.626508 7.512414 7.793756 6.499412 5.266971 5.751216 3.722509 4.173209 7.368069 8.224417 0.000000 2.872758 7.492102 7.893711 7.989772 9.878680 6.771861 7.820281 5.381660 6.793693 7.503389 9.121906 8.349227 4.689390 3.417476 9.086491 2.158222 3.870518 9.221452 1.083109 3.405764 2.153271 5.671431 4.905875 7.122555 5.898592 6.816507 8.475718 7.280481 9.498338 9.134803 9.929063 7.675863 9.147787 8.885859 4.741957 5.482321 7.386320 9.445216 2.472685 4.955726 9.764740 0.000000 2.873120 6.992325 8.779994 8.694959 10.819840 6.785453 7.542161 5.338864 7.696490 7.596272 9.030576 7.231489 4.686762 3.417313 10.096469 3.870324 2.157710 9.986840 3.405888 1.083127 2.153571 4.875499 5.540036 8.268479 7.226377 6.719418 8.411479 7.987593 9.254964 9.536518 9.616347 6.234784 7.961245 7.551768 5.486099 4.750610 7.166276 10.568110 4.955669 2.472612 10.427471 4.298283 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530900 0.1127076 0.1016837 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= 1.01D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 614 614 614 614 614 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95466653824 -1322.95466654 1 1.317997441584e+03 -6.676380175526e+03 2.246602156994e+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 5.0765 244.23 0.0105 0.000 81 84 0.34477 82 83 0.61036 -1322.76810996 2 Singlet-A 5.5771 222.31 0.2789 0.000 81 83 -0.24985 82 84 0.65380 3 Singlet-A 5.7425 215.91 0.0017 0.000 82 85 0.57749 82 86 0.29134 82 87 -0.24155 4 Singlet-A 5.8182 213.10 0.0001 0.000 82 85 -0.38212 82 86 0.41783 82 87 -0.37657 5 Singlet-A 6.0569 204.70 0.0064 0.000 82 86 0.36186 82 87 0.47102 82 88 -0.36215 6 Singlet-A 6.1705 200.93 0.0412 0.000 79 83 0.22005 80 83 0.58080 81 83 0.13396 81 84 -0.22913 82 83 0.16603 7 Singlet-A 6.2518 198.32 0.1707 0.000 79 84 0.19268 80 84 0.54865 80 85 0.18185 81 83 0.24024 81 84 0.20139 8 Singlet-A 6.2821 197.36 0.0995 0.000 79 85 0.23042 80 84 -0.23580 80 85 0.56845 81 85 0.15575 9 Singlet-A 6.2961 196.92 0.0116 0.000 77 85 0.14697 78 85 0.63410 79 85 0.19935 10 Singlet-A 6.3353 195.71 0.2285 0.000 79 83 -0.17876 80 83 0.34678 80 84 -0.17723 81 84 0.44768 82 83 -0.25290 PT57287S Sun Aug 29 16:32:22 2021 GINC-COPERNICIO PAULAPLA 29-Aug-2021 0 Electronic spectrum tebuconazole CONF138 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9546665 RMSD=5.720e-09 PG=C01[X(C16H22Cl1N3O1)] 0 5.0244521847 4.1506424791 -1.0396737099 0 -1.6679899103 -0.9232207273 1.6168541171 0 -1.721247119 -3.0796991386 -0.0999049583 0 -0.9576966173 -3.5502670058 0.9252423837 0 -2.5426248612 -5.0549042964 0.3769535202 0 -1.6863885768 -0.5399438964 0.234051072 0 -3.1053167014 0.0998106186 -0.0118537867 0 -0.5478140182 0.4719858996 -0.0478259588 0 -1.4277181423 -1.7820019982 -0.6965051226 0 -3.1708597695 0.8025872846 -1.381721906 0 -4.2008115577 -0.9824852535 0.0423509329 0 -3.4165958404 1.1400764263 1.0846740582 0 0.8057380904 0.0949941203 0.5833236792 0 1.8801944933 1.0839231294 0.1993396025 0 -2.6550340404 -3.9929207674 -0.411203682 0 2.6683274397 0.8848943904 -0.9396100884 0 2.0805771189 2.2499848879 0.9470307196 0 -1.4938080656 -4.7324666986 1.1788203275 0 3.6318532092 1.8147016964 -1.3275609621 0 3.0374415557 3.19372709 0.5774755557 0 3.8026205696 2.9617298721 -0.560289429 0 -0.8311798096 1.4574981659 0.3257907529 0 -0.424870551 0.5718880707 -1.130988618 0 -2.0154603293 -1.7077986485 -1.6084654526 0 -0.3793053722 -1.8142558365 -0.9895467863 0 -2.5317958788 1.687716998 -1.420577684 0 -4.1970975124 1.1310326451 -1.5714192398 0 -2.8845634981 0.1428353326 -2.2062081458 0 -4.114527949 -1.5945195212 0.9428513877 0 -4.1720151534 -1.6394404338 -0.8296855515 0 -5.1864765971 -0.5079209984 0.0509056012 0 -2.6630790807 1.929428956 1.138216087 0 -4.3764853244 1.6179922037 0.8664515783 0 -3.4887608678 0.6735984764 2.0685143136 0 1.1104498573 -0.9091874599 0.2743362729 0 0.6979875363 0.0743828648 1.6700759226 0 -1.0519211471 -1.660075045 1.7446512609 0 -3.3762135703 -3.8489550369 -1.1995358814 0 2.533580672 -0.0122824251 -1.5354236255 0 1.4831514547 2.4263002367 1.8357212676 0 -1.1152228992 -5.375907839 1.9583129354 0 4.2388675966 1.6468734461 -2.2087489268 0 3.1851340663 4.0904769986 1.1667045735 Gaussian 16 29-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/CONF138/ #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 CONF138 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 1788.8814814733 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 -0.0506771081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.808519 0.000000 9.933049 2.756900 0.000000 9.947412 2.807885 1.362120 0.000000 12.000399 4.401494 2.191687 2.253120 0.000000 8.286094 1.435055 2.561854 3.173450 4.597655 0.000000 9.141050 2.401081 3.468816 4.337452 5.199892 1.575789 0.000000 6.750291 2.443881 3.740872 4.158531 5.891199 1.549132 2.584691 0.000000 8.771804 2.479288 1.458118 2.444943 3.620389 1.573389 2.612337 2.505090 0.000000 8.859436 3.772067 4.337808 5.400696 6.147994 2.572308 1.541016 2.961240 3.191891 0.000000 10.612505 2.982911 3.250659 4.229751 4.409778 2.560257 1.540913 3.932939 2.979124 2.505049 0.000000 9.210193 2.756453 4.699355 5.298200 6.296227 2.557273 1.543185 3.155758 3.958128 2.501478 2.491325 0.000000 6.072887 2.867800 4.114746 4.063808 6.146184 2.595348 3.956085 1.540317 3.185813 4.491706 5.149675 4.378545 0.000000 4.563582 4.315969 5.513228 5.482361 7.568228 3.919013 5.086099 2.516105 4.467477 5.300194 6.424432 5.370564 1.509927 0.000000 11.211026 3.809243 1.342698 2.205218 1.327267 3.643855 4.136748 4.950536 2.544772 4.919845 3.414361 5.400489 5.447667 6.834867 0.000000 4.028206 5.348686 5.974234 6.024648 8.010529 4.729820 5.900174 3.362936 4.893774 5.856479 7.185849 6.417876 2.532293 1.399276 7.239508 0.000000 4.028138 4.956778 6.629892 6.547863 8.663740 4.741526 5.695279 3.325577 5.591624 5.924157 7.122019 5.609791 2.530115 1.399605 7.952653 2.401736 0.000000 11.239175 3.838303 2.102025 1.322616 1.359034 4.301967 5.231211 5.430091 3.496635 6.325006 4.762540 6.180027 5.380233 6.795121 2.103224 7.305194 7.847585 0.000000 2.734745 6.652378 7.356493 7.410936 9.392605 6.022183 7.075408 4.572770 6.239693 6.877806 8.429208 7.480283 3.820445 2.435933 8.607737 1.394069 2.787417 8.684455 0.000000 2.734789 6.338032 7.903154 7.846243 9.960787 6.030988 6.903123 4.544550 6.805774 6.935345 8.373734 6.791858 3.818728 2.435874 9.221154 2.787203 1.393847 9.149775 2.425737 0.000000 1.770931 7.054103 8.199020 8.202044 10.266791 6.559109 7.497397 5.038623 7.062435 7.346161 8.942871 7.625052 4.302015 2.792654 9.491612 2.396612 2.396670 9.501438 1.390518 1.390622 0.000000 6.588319 2.834593 4.643231 5.045103 6.733725 2.174758 2.670022 1.091384 3.448958 2.969614 4.169925 2.713123 2.145283 2.739909 5.794538 3.765058 3.080958 6.283502 4.772822 4.247831 4.951763 0.000000 6.520041 3.366205 4.009715 4.637257 6.198352 2.165856 2.942807 1.094686 2.595241 2.767046 4.248592 3.765955 2.163491 2.710217 5.131199 3.114879 3.662163 5.883368 4.247380 4.666958 4.889655 1.752598 0.000000 9.176340 3.337512 2.060201 3.306543 3.927201 2.206137 2.646584 3.056312 1.087483 2.772796 2.833202 4.162520 4.001645 5.122304 2.657870 5.395117 6.242767 4.146046 6.661761 7.371235 7.533474 3.893966 2.820449 0.000000 8.048796 3.041049 2.047832 2.648526 4.129053 2.197619 3.471408 2.478333 1.089074 3.846355 4.044819 4.717585 2.742897 3.862413 3.203124 4.071360 5.130244 3.802616 5.419684 6.261758 6.362610 3.555092 2.390767 1.752540 0.000000 7.956631 4.097456 5.012926 5.951230 6.978121 2.900859 2.198835 2.701598 3.712441 1.092413 3.472140 2.712760 4.206129 4.738603 5.770933 5.283667 5.214950 7.003788 6.165659 6.105464 6.518285 2.448448 2.401681 3.439685 4.133136 0.000000 9.717910 4.558665 5.101515 6.216237 6.693224 3.515046 2.165098 4.009108 4.113479 1.094087 2.659178 2.768410 5.544786 6.330188 5.475304 6.898828 6.855935 7.017992 7.862528 7.823747 8.268575 3.877549 3.838791 3.580485 4.856834 1.762351 0.000000 8.942922 4.151184 4.021759 5.211315 5.814305 2.802976 2.205850 3.198023 2.847209 1.094082 2.838111 3.479577 4.626241 5.419892 4.514333 5.743650 6.247849 6.095998 6.784604 7.219902 7.441347 3.515073 2.718506 2.130137 3.403937 1.768706 1.761317 0.000000 10.975347 2.624970 3.003480 3.713602 3.842575 2.740509 2.191055 4.239497 3.153028 3.469909 1.092214 2.825816 5.214665 6.607841 3.117036 7.463128 7.291060 4.095188 8.762647 8.614608 9.257434 4.525036 4.754756 3.305773 4.211215 4.343261 3.709044 3.801025 0.000000 10.869414 3.573328 2.934823 4.130723 3.971937 2.918693 2.198110 4.266645 2.751223 2.696397 1.092184 3.458489 5.457370 6.716014 2.831118 7.292094 7.574910 4.557818 8.548645 8.792945 9.210763 4.699716 4.361405 2.293883 3.800100 3.756255 2.868156 2.594003 1.774038 0.000000 11.276287 3.873554 4.317940 5.282321 5.269850 3.505023 2.168987 4.742062 4.038585 2.798672 1.093993 2.630029 6.045958 7.245263 4.332086 8.038595 7.824267 5.723179 9.222672 9.033953 9.654838 4.786130 5.023520 3.774727 5.089003 3.746121 2.509378 3.288898 1.767862 1.756391 0.000000 8.293077 3.058906 5.245127 5.742887 7.026730 2.805217 2.205842 2.829343 4.320537 2.806724 3.470560 1.092580 3.963048 4.715687 6.121682 5.816555 4.758317 6.763852 6.761612 5.865903 6.764306 2.058788 3.464359 4.603596 4.874236 2.573536 3.214463 3.798177 3.816161 4.345843 3.672935 0.000000 9.920950 3.789039 5.482010 6.196973 6.937593 3.506172 2.166141 4.099751 4.764244 2.678190 2.733585 1.094263 5.408801 6.314769 6.006508 7.309492 6.488418 6.981098 8.305773 7.585035 8.410648 3.589884 4.549655 4.770801 5.585920 2.939089 2.492493 3.720639 3.224080 3.678255 2.416756 1.762558 0.000000 9.706980 2.463541 4.681174 5.055136 6.047503 2.843675 2.191847 3.628872 4.233580 3.467251 2.712004 1.091215 4.580753 5.699812 5.349813 6.855888 5.895782 5.830689 7.971110 7.153011 8.081485 3.273274 4.431093 4.621888 5.020943 3.757390 3.736322 4.349714 2.608268 3.770484 2.889459 1.767573 1.767736 0.000000 6.530537 3.085819 3.587434 3.417047 5.526523 2.821395 4.344269 2.182033 2.854231 4.899216 5.316831 5.034905 1.093939 2.137901 4.915104 2.668216 3.372541 4.713567 4.042663 4.543027 4.788359 3.061662 2.554551 3.735510 2.153119 4.783576 5.978241 4.818712 5.311966 5.445785 6.313653 4.800370 6.069901 5.184306 0.000000 6.532758 2.568247 4.351294 4.053906 6.203493 2.850406 4.158685 2.159004 3.683137 4.981138 5.269221 4.290477 1.092275 2.140058 5.667225 3.368921 2.677236 5.305761 4.541157 4.049337 4.790621 2.461395 3.058477 4.613871 3.435274 4.752524 5.965372 5.278725 5.145328 5.736107 6.130882 3.875673 5.364589 4.248138 1.756595 0.000000 8.856592 0.968931 2.421924 2.062313 3.951919 1.984731 3.224739 2.830686 2.472920 4.508749 3.643139 3.723990 2.807107 4.302885 3.558068 5.246177 5.073196 3.155158 6.591684 6.453261 7.088047 3.432369 3.693800 3.489137 2.819933 4.839051 5.355254 4.713635 3.166503 4.045074 4.614194 3.980971 4.750756 3.389559 2.720571 2.464972 0.000000 11.601306 4.405678 2.130694 3.233129 2.152789 3.982491 4.132399 5.291201 2.884782 4.659636 3.230928 5.487229 6.018475 7.343022 1.078097 7.682016 8.460578 3.159212 9.011459 9.689794 9.916135 6.079660 5.315917 2.569713 3.628437 5.605055 5.060872 4.146022 3.196468 2.377403 4.000396 6.274023 5.929280 5.580888 5.562794 6.342426 4.343014 0.000000 4.876490 5.331028 5.438136 5.546281 7.406287 4.606257 5.842174 3.455786 4.419002 5.764397 6.984462 6.602836 2.736063 2.153598 6.635592 1.085392 3.389048 6.772527 2.141794 3.872559 3.377292 4.116550 3.042574 4.855294 3.468428 5.344271 6.827188 5.461712 7.269296 6.936190 7.896922 6.158236 7.495052 7.051766 2.470824 3.694880 5.131270 7.053974 0.000000 4.876686 4.604008 6.658141 6.519668 8.619936 4.627087 5.466272 3.389973 5.709215 5.886273 6.866107 5.121129 2.731735 2.153454 7.961134 3.388663 1.085254 7.780858 3.872638 2.141949 3.377497 2.928241 3.985067 6.418215 5.425237 5.221953 6.749189 6.374036 6.949692 7.457583 7.501944 4.233748 5.994013 5.276937 3.701663 2.485042 4.809714 8.497355 4.291236 0.000000 11.723425 4.499841 3.142626 2.103572 2.154348 5.165836 6.150246 6.208414 4.479048 7.318147 5.700345 6.965459 5.959149 7.334571 3.146153 7.868345 8.330070 1.079329 9.221527 9.622369 10.002237 7.031447 6.737703 5.194936 4.681540 7.957285 8.018556 7.136549 4.932128 5.574774 6.626508 7.512414 7.793756 6.499412 5.266971 5.751216 3.722509 4.173209 7.368069 8.224417 0.000000 2.872758 7.492102 7.893711 7.989772 9.878680 6.771861 7.820281 5.381660 6.793693 7.503389 9.121906 8.349227 4.689390 3.417476 9.086491 2.158222 3.870518 9.221452 1.083109 3.405764 2.153271 5.671431 4.905875 7.122555 5.898592 6.816507 8.475718 7.280481 9.498338 9.134803 9.929063 7.675863 9.147787 8.885859 4.741957 5.482321 7.386320 9.445216 2.472685 4.955726 9.764740 0.000000 2.873120 6.992325 8.779994 8.694959 10.819840 6.785453 7.542161 5.338864 7.696490 7.596272 9.030576 7.231489 4.686762 3.417313 10.096469 3.870324 2.157710 9.986840 3.405888 1.083127 2.153571 4.875499 5.540036 8.268479 7.226377 6.719418 8.411479 7.987593 9.254964 9.536518 9.616347 6.234784 7.961245 7.551768 5.486099 4.750610 7.166276 10.568110 4.955669 2.472612 10.427471 4.298283 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530900 0.1127076 0.1016837 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= 1.27D-06 NBF= 1025 NBsUse= 1022 1.00D-06 EigRej= 9.93D-07 NBFU= 1022 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= 1121 1120 1120 1120 1121 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.96065518718 -1323.01482443289 -0.054169245711 -1323.01478143622 0.000042996673 -1323.01509462488 -0.000313188664 -1323.01512686235 -0.000032237469 -1323.01513051453 -0.000003652174 -1323.01513086608 -0.000000351549 -1323.01513089468 -0.000000028599 -1323.01513089855 -0.000000003873 -1323.01513089893 -0.000000000381 -1323.01513089918 -0.000000000248 -1323.01513089882 0.000000000356 -1323.01513090 12 1.317734985739e+03 -6.676469961458e+03 2.246893934411e+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. PT49870.500S Sun Aug 29 17:24:29 2021 GINC-COPERNICIO PAULAPLA 29-Aug-2021 0 Single Point tebuconazoleCONF138 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.0151309 RMSD=3.171e-09 Dipole=-0.7100366,0.1936733,-1.2135957 Quadrupole=-2.1178418,-10.2694983,12.3873401,-14.9405812,7.832391,7.95489 PG=C01 [X(C16H22Cl1N3O1)] 0 5.0244521847 4.1506424791 -1.0396737099 0 -1.6679899103 -0.9232207273 1.6168541171 0 -1.721247119 -3.0796991386 -0.0999049583 0 -0.9576966173 -3.5502670058 0.9252423837 0 -2.5426248612 -5.0549042964 0.3769535202 0 -1.6863885768 -0.5399438964 0.234051072 0 -3.1053167014 0.0998106186 -0.0118537867 0 -0.5478140182 0.4719858996 -0.0478259588 0 -1.4277181423 -1.7820019982 -0.6965051226 0 -3.1708597695 0.8025872846 -1.381721906 0 -4.2008115577 -0.9824852535 0.0423509329 0 -3.4165958404 1.1400764263 1.0846740582 0 0.8057380904 0.0949941203 0.5833236792 0 1.8801944933 1.0839231294 0.1993396025 0 -2.6550340404 -3.9929207674 -0.411203682 0 2.6683274397 0.8848943904 -0.9396100884 0 2.0805771189 2.2499848879 0.9470307196 0 -1.4938080656 -4.7324666986 1.1788203275 0 3.6318532092 1.8147016964 -1.3275609621 0 3.0374415557 3.19372709 0.5774755557 0 3.8026205696 2.9617298721 -0.560289429 0 -0.8311798096 1.4574981659 0.3257907529 0 -0.424870551 0.5718880707 -1.130988618 0 -2.0154603293 -1.7077986485 -1.6084654526 0 -0.3793053722 -1.8142558365 -0.9895467863 0 -2.5317958788 1.687716998 -1.420577684 0 -4.1970975124 1.1310326451 -1.5714192398 0 -2.8845634981 0.1428353326 -2.2062081458 0 -4.114527949 -1.5945195212 0.9428513877 0 -4.1720151534 -1.6394404338 -0.8296855515 0 -5.1864765971 -0.5079209984 0.0509056012 0 -2.6630790807 1.929428956 1.138216087 0 -4.3764853244 1.6179922037 0.8664515783 0 -3.4887608678 0.6735984764 2.0685143136 0 1.1104498573 -0.9091874599 0.2743362729 0 0.6979875363 0.0743828648 1.6700759226 0 -1.0519211471 -1.660075045 1.7446512609 0 -3.3762135703 -3.8489550369 -1.1995358814 0 2.533580672 -0.0122824251 -1.5354236255 0 1.4831514547 2.4263002367 1.8357212676 0 -1.1152228992 -5.375907839 1.9583129354 0 4.2388675966 1.6468734461 -2.2087489268 0 3.1851340663 4.0904769986 1.1667045735