Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization flutriafol CONF8 octanol EM64L-G16RevC.01 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 78 78 562 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H13F2N3O)] C1[X(C16H13F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 288.1875063999998 0 1 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499855/Gau-21882.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499855/" chk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF8/opt-b3l #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 flutriafol CONF8 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 19 19 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 18.9984033 18.9984033 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 1 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 -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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3453 1.3422 1.4038 0.9726 1.3362 1.4477 1.3328 1.3098 1.3126 1.344 1.5446 1.5315 1.5281 1.0912 1.0864 1.3943 1.3911 1.3901 1.3941 1.3853 1.0816 1.3882 1.0802 1.3799 1.3878 1.0796 1.3808 1.0822 1.3786 1.0821 1.3859 1.0823 1.3857 1.0818 1.0789 1.0817 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 107.7841 121.3025 109.4613 129.2057 103.0689 102.8168 108.5486 109.533 106.2958 113.5804 108.995 109.6256 112.0722 109.2153 107.0609 108.0329 113.0308 107.2805 118.0264 123.8296 118.1362 122.6579 121.0884 116.2425 121.4494 120.1654 118.3852 121.2933 121.5687 117.1378 119.4403 117.1393 123.4204 121.5946 119.6261 118.7783 118.6003 120.7559 120.6434 118.747 120.5793 120.6736 118.9394 119.705 121.3556 120.2695 119.4826 120.2477 110.1993 122.9885 126.8117 119.1063 119.1243 121.7694 119.531 119.7527 120.7163 114.4519 121.8892 123.6589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 34 53.2386 -71.286 170.3539 -178.1717 -0.0032 47.8282 -71.847 172.3028 -129.9432 110.3816 -5.4685 0.269 -179.9743 178.2494 -1.9939 -0.2654 179.819 -0.4001 179.8549 0.4216 -179.6645 -67.602 52.7628 171.3077 54.4884 174.8533 -66.6019 177.0244 -62.6108 55.9341 -36.0248 145.009 -157.5677 23.4662 80.2451 -98.7211 178.3488 -0.3901 -64.8342 116.427 60.0497 -118.6891 -179.2441 0.8514 -0.218 179.8775 179.6632 -0.1811 0.6981 -179.1462 1.7992 -178.2533 -179.4049 0.5425 178.3295 -1.2976 -0.4867 179.8862 -0.3112 179.9086 179.595 -0.1852 -0.6339 179.4886 179.217 -0.6605 179.7498 -0.3102 -0.1988 179.7413 0.1003 -179.7431 179.7306 -0.1128 -179.6172 0.384 0.1632 -179.8356 -179.9192 0.0795 -0.0418 179.957 -0.2195 179.8148 179.8414 -0.1242 0.2665 -179.7683 -179.8914 0.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 584 A 562 A 896 584 1809.4518237715 35 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= 562 RedAO= T EigKep= 1.26D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.20D-07 NBFU= 559 Berny optimization. local minimum Step number 76 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00377 0.00606 0.00788 0.00903 0.01198 0.01505 0.01626 0.01782 0.02063 0.02168 0.02198 0.02242 0.02268 0.02274 0.02290 0.02294 0.02304 0.02308 0.02316 0.02323 0.02405 0.02531 0.02604 0.02694 0.03048 0.04047 0.04624 0.05282 0.05875 0.07227 0.08122 0.09047 0.10248 0.12518 0.13266 0.13472 0.14210 0.15077 0.15427 0.15739 0.15966 0.16007 0.16024 0.16079 0.17667 0.18119 0.19343 0.20192 0.21110 0.21630 0.22103 0.22589 0.22985 0.23206 0.23660 0.24308 0.24932 0.26011 0.26694 0.28507 0.29055 0.30978 0.32790 0.33513 0.34716 0.35078 0.35514 0.35656 0.35725 0.35767 0.35779 0.35807 0.35857 0.36166 0.36332 0.36449 0.37428 0.38134 0.41198 0.41971 0.42205 0.44151 0.44956 0.45185 0.46336 0.47070 0.47462 0.48009 0.48267 0.49096 0.50354 0.51124 0.51503 0.52513 0.55986 0.56207 0.57933 0.61182 -3.67524202e-07 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 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 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 2.58464 2.58048 2.70072 1.84184 2.57233 2.75897 2.53785 2.49953 2.50712 2.56687 2.93321 2.91219 2.90108 2.06159 2.05349 2.64513 2.64089 2.63620 2.64565 2.63068 2.04536 2.63529 2.04184 2.61475 2.63407 2.04260 2.61658 2.04729 2.61309 2.04700 2.63225 2.04731 2.63268 2.04844 2.03872 2.04822 2.03952 1.86955 2.11793 1.90684 2.25766 1.79894 1.79996 1.88274 1.91235 1.86076 1.98275 1.90339 1.91764 1.95755 1.90142 1.86863 1.87600 1.96134 1.89771 2.06681 2.14487 2.07125 2.13879 2.11633 2.02779 2.11465 2.08665 2.08188 2.11242 2.10959 2.06115 2.08184 2.04154 2.15981 2.12056 2.07133 2.09130 2.06332 2.12210 2.09776 2.06518 2.11952 2.09849 2.07196 2.08027 2.13095 2.09986 2.08580 2.09752 1.92467 2.14335 2.21517 2.07159 2.07208 2.13951 2.08638 2.09034 2.10646 1.99433 2.12800 2.16085 0.90290 -1.26365 2.94518 -3.10501 -0.00122 0.89510 -1.17956 3.05426 -2.20034 2.00818 -0.04118 0.00581 -3.13618 3.10565 -0.03633 -0.00376 3.13961 -0.00756 3.13444 0.00714 -3.13626 -1.18419 0.90538 2.99264 0.93928 3.02886 -1.16708 3.08457 -1.10904 0.97821 -0.58917 2.57682 -2.69607 0.46993 1.44968 -1.66751 -3.09277 0.07517 -1.06425 2.10369 1.11951 -1.99573 -3.12421 0.02255 -0.00597 3.14079 3.12749 -0.00828 0.01036 -3.12541 0.02432 -3.11751 3.14081 -0.00101 3.11515 -0.02404 -0.00169 -3.14088 -0.00111 -3.14020 3.13532 -0.00376 -0.00749 3.13267 3.12844 -0.01459 -3.13862 0.00098 0.00320 -3.14039 0.00216 -3.13999 3.14132 -0.00083 -3.13651 0.00415 0.00261 -3.13991 3.14075 0.00008 0.00057 -3.14009 -0.00266 3.13954 3.14099 0.00000 0.00009 3.14108 -3.14094 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00007 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00006 -0.00000 -0.00005 0.00009 -0.00003 -0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00000 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0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00005 0.00004 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00004 0.00002 0.00006 -0.00009 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00005 0.00002 -0.00006 -0.00004 -0.00001 0.00008 0.00005 -0.00001 0.00003 -0.00009 -0.00007 0.00005 0.00004 -0.00007 -0.00004 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00004 0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00002 -0.00001 0.00026 0.00013 0.00019 -0.00005 0.00009 -0.00007 -0.00008 -0.00010 -0.00024 -0.00025 -0.00027 -0.00005 -0.00012 0.00011 0.00004 -0.00011 -0.00002 -0.00002 0.00006 0.00008 -0.00001 -0.00015 -0.00009 -0.00008 0.00000 0.00006 0.00006 -0.00013 -0.00007 -0.00007 -0.00021 -0.00026 -0.00038 -0.00043 -0.00023 -0.00029 -0.00030 -0.00042 -0.00025 -0.00037 -0.00032 -0.00044 -0.00006 -0.00003 -0.00002 0.00002 0.00007 0.00008 0.00002 0.00003 -0.00005 -0.00013 0.00006 -0.00001 0.00010 0.00012 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00006 2.58469 2.58050 2.70073 1.84185 2.57236 2.75895 2.53787 2.49952 2.50709 2.56689 2.93327 2.91210 2.90109 2.06157 2.05347 2.64511 2.64090 2.63618 2.64567 2.63071 2.04535 2.63526 2.04184 2.61475 2.63404 2.04260 2.61655 2.04728 2.61309 2.04700 2.63224 2.04731 2.63267 2.04843 2.03873 2.04822 2.03952 1.86955 2.11798 1.90686 2.25760 1.79889 1.79995 1.88282 1.91240 1.86075 1.98278 1.90330 1.91757 1.95760 1.90147 1.86856 1.87596 1.96134 1.89774 2.06684 2.14485 2.07125 2.13881 2.11632 2.02778 2.11465 2.08669 2.08183 2.11241 2.10960 2.06117 2.08185 2.04153 2.15981 2.12057 2.07133 2.09128 2.06331 2.12209 2.09778 2.06519 2.11955 2.09844 2.07197 2.08027 2.13095 2.09986 2.08581 2.09752 1.92467 2.14333 2.21519 2.07162 2.07205 2.13952 2.08638 2.09035 2.10646 1.99437 2.12799 2.16083 0.90316 -1.26351 2.94537 -3.10506 -0.00113 0.89503 -1.17964 3.05416 -2.20059 2.00793 -0.04145 0.00576 -3.13630 3.10576 -0.03630 -0.00387 3.13959 -0.00758 3.13450 0.00723 -3.13627 -1.18433 0.90529 2.99255 0.93928 3.02891 -1.16701 3.08444 -1.10911 0.97814 -0.58938 2.57656 -2.69644 0.46950 1.44945 -1.66780 -3.09307 0.07476 -1.06450 2.10332 1.11919 -1.99617 -3.12428 0.02252 -0.00599 3.14081 3.12756 -0.00819 0.01038 -3.12538 0.02427 -3.11763 3.14087 -0.00103 3.11525 -0.02392 -0.00170 -3.14087 -0.00111 -3.14022 3.13529 -0.00382 -0.00750 3.13267 3.12842 -0.01460 -3.13866 0.00094 0.00323 -3.14035 0.00217 -3.13996 3.14131 -0.00081 -3.13653 0.00416 0.00262 -3.13989 3.14077 0.00008 0.00058 -3.14011 -0.00268 3.13955 3.14095 0.00001 0.00010 3.14104 -3.14096 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.001483 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.300879e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3677 1.3655 1.4292 0.9747 1.3612 1.46 1.343 1.3227 1.3267 1.3583 1.5522 1.5411 1.5352 1.0909 1.0867 1.3997 1.3975 1.395 1.4 1.3921 1.0824 1.3945 1.0805 1.3837 1.3939 1.0809 1.3846 1.0834 1.3828 1.0832 1.3929 1.0834 1.3932 1.084 1.0788 1.0839 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 107.1174 121.3486 109.2542 129.3546 103.0714 103.1303 107.8728 109.5694 106.6137 113.6033 109.056 109.8727 112.1593 108.9436 107.0648 107.4867 112.3766 108.7309 118.4198 122.8922 118.6736 122.5436 121.2566 116.1839 121.1604 119.5562 119.2827 121.033 120.8707 118.0955 119.2805 116.9718 123.7477 121.4992 118.6782 119.8224 118.2196 121.5873 120.193 118.3258 121.4396 120.2345 118.7147 119.1905 122.0946 120.3132 119.5075 120.1793 110.2753 122.8047 126.9201 118.6932 118.7216 122.5852 119.5409 119.7679 120.6912 114.2669 121.9257 123.8074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 51.7322 -72.4016 168.7461 -177.9042 -0.0698 51.2854 -67.5838 174.9962 -126.0703 115.0605 -2.3595 0.3328 -179.6898 177.9408 -2.0817 -0.2154 179.8862 -0.4333 179.5905 0.4093 -179.6945 -67.8491 51.8746 171.4654 53.817 173.5406 -66.8686 176.733 -63.5434 56.0474 -33.7569 147.6411 -154.4732 26.9248 83.0606 -95.5414 -177.2026 4.3072 -60.977 120.5328 64.1433 -114.347 -179.0042 1.292 -0.3422 179.954 179.1922 -0.4742 0.5937 -179.0728 1.3935 -178.6199 179.9552 -0.0581 178.4849 -1.3776 -0.0968 -179.9594 -0.0639 -179.9202 179.6407 -0.2156 -0.4291 179.4887 179.2464 -0.8358 -179.8297 0.0561 0.1834 -179.9308 0.1236 -179.9084 179.9845 -0.0474 -179.7089 0.238 0.1495 -179.9035 179.9517 0.0048 0.0329 -179.914 -0.1524 179.8823 179.9653 0.0 0.0054 179.9704 -179.9624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0392935999 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.900051 0.000000 4.232253 6.224367 0.000000 4.169348 6.342043 2.938964 0.000000 5.221209 6.465695 2.759775 1.336243 0.000000 5.901092 6.715363 4.817008 2.169657 2.231404 0.000000 2.878422 5.646070 1.403784 2.482386 2.927376 4.511071 0.000000 3.049921 6.467128 2.394965 1.447727 2.427270 3.582565 1.544589 0.000000 3.003626 4.116047 2.398718 2.979819 3.339266 4.515666 1.531529 2.573708 0.000000 2.362269 6.309548 2.347208 3.800853 4.384233 5.903527 1.528063 2.501434 2.500525 0.000000 4.059445 3.602750 2.772348 4.126534 4.122604 5.470710 2.509295 3.821734 1.394335 3.205590 0.000000 2.912667 3.605131 3.646027 3.108157 3.743271 4.184787 2.579375 2.981179 1.391148 3.443776 2.389329 0.000000 1.345263 6.399814 3.671168 4.462346 5.317532 6.454526 2.561194 3.127696 3.092470 1.390071 3.908850 3.564820 0.000000 3.603113 7.230723 2.646286 4.814222 5.155108 6.947210 2.545278 3.560400 3.576339 1.394094 3.885129 4.708566 2.364225 0.000000 4.838194 2.347527 4.123267 5.085618 5.058438 6.047436 3.803526 4.971734 2.424649 4.447564 1.385329 2.773515 4.905702 5.154314 0.000000 3.923129 2.345815 4.759615 4.289750 4.746523 4.896686 3.851538 4.353134 2.422512 4.627919 2.770107 1.388194 4.640052 5.809978 2.410668 0.000000 2.325380 7.336071 4.779547 5.795180 6.640804 7.805821 3.846059 4.412648 4.370383 2.439133 4.982293 4.833999 1.379897 2.768299 5.891554 5.773054 0.000000 4.081364 8.080096 4.031626 6.073059 6.510186 8.224595 3.830288 4.729736 4.726544 2.428273 4.960820 5.738524 2.736581 1.387751 6.101339 6.760112 2.394539 0.000000 4.694597 6.494041 4.239141 1.332798 2.179131 1.312610 3.640616 2.512289 3.799453 4.886684 4.976233 3.434838 5.295653 6.019037 5.693545 4.392736 6.619009 7.218415 0.000000 4.760870 1.342161 4.926082 5.127567 5.301421 5.774328 4.304070 5.160185 2.773892 5.013524 2.378448 2.380809 5.194456 5.972414 1.380778 1.378553 6.224989 6.894878 5.424284 0.000000 3.592441 8.129577 4.921547 6.492683 7.156621 8.606055 4.344373 5.081899 5.053541 2.816615 5.432287 5.794545 2.382330 2.405110 6.428895 6.747605 1.385876 1.385672 7.481624 7.008364 0.000000 6.100430 6.661653 4.028178 2.071836 1.309756 1.344021 4.101324 3.463945 4.215149 5.583327 4.953406 4.280242 6.396302 6.436745 5.638496 5.044861 7.750349 7.785803 2.076547 5.657153 8.367764 0.000000 3.651193 7.497843 2.569156 2.080023 2.808527 4.131458 2.149416 1.091202 3.489014 2.729116 4.609704 4.052015 3.455486 3.451154 5.859570 5.428382 4.557284 4.549659 3.144605 6.175547 5.018752 3.902671 0.000000 2.404877 6.515416 3.352553 2.049193 3.284481 3.873785 2.208880 1.086442 2.919509 2.748627 4.284967 2.911959 2.856089 3.975275 5.297095 4.254659 4.091718 4.944395 2.610823 5.259880 4.997356 4.102869 1.753682 0.000000 4.605718 4.468073 2.470207 4.560046 4.371288 6.044378 2.690001 4.151034 2.151656 3.197095 1.081586 3.376648 4.141285 3.479749 2.124520 3.851537 5.082675 4.549231 5.586103 3.352350 5.252593 5.333006 4.732661 4.774994 0.000000 2.627764 4.455149 4.044613 2.783305 3.736149 3.796505 2.831264 2.672176 2.162324 3.632881 3.384671 1.080231 3.552557 4.998579 3.852954 2.112342 4.826839 5.983300 2.843652 3.343662 5.916888 4.181135 3.736061 2.281378 4.294397 0.000000 4.495200 7.488823 2.256219 4.848865 4.913228 6.915596 2.742031 3.788710 3.826904 2.144093 3.948678 5.106024 3.352531 1.079623 5.264039 6.190184 3.847708 2.129323 6.142216 6.232100 3.373972 6.215205 3.571782 4.446732 3.317798 5.480113 0.000000 4.796166 6.215434 0.972554 2.511652 1.957989 4.118312 1.936608 2.486844 2.642001 3.197196 3.031530 3.714241 4.439372 3.609090 4.250826 4.763556 5.633299 4.994922 3.761217 4.959581 5.861632 3.180210 2.721886 3.528627 2.858436 4.079268 3.168115 0.000000 5.779330 2.596501 4.759892 6.032234 5.858033 6.943396 4.659497 5.923986 3.406030 5.202148 2.150255 3.855698 5.716253 5.699268 1.082193 3.389519 6.581008 6.564870 6.682675 2.144977 6.966943 6.423494 6.747804 6.315715 2.453021 4.935018 5.706040 4.893841 0.000000 4.377876 2.595099 5.716753 4.808487 5.372674 5.081948 4.728099 4.983762 3.402677 5.473985 3.852187 2.150900 5.307834 6.726221 3.389972 1.082086 6.392157 7.625070 4.619827 2.143199 7.483254 5.475105 6.072411 4.711411 4.933587 2.431619 7.168505 5.669299 4.280700 0.000000 2.542916 7.632597 5.750030 6.443964 7.403694 8.343856 4.695431 5.107051 5.052160 3.406431 5.710360 5.265706 2.134428 3.850316 6.468095 6.083795 1.082349 3.385908 7.111376 6.620601 2.157122 8.434146 5.312477 4.588341 5.935583 5.148770 4.929840 6.559107 7.176664 6.553408 0.000000 5.163128 8.885608 4.623829 6.899850 7.207145 9.049441 4.683422 5.603471 5.607641 3.399781 5.687082 6.707266 3.818281 2.138635 6.816986 7.701532 3.378220 1.081768 8.101256 7.727611 2.144876 8.507012 5.311647 5.912912 5.112277 7.002400 2.439912 5.569998 7.159067 8.605510 4.287929 0.000000 4.419677 6.713973 4.922721 2.122803 3.206549 2.141062 4.074801 2.843852 4.192126 5.098927 5.476534 3.571436 5.227230 6.329612 6.130448 4.490354 6.478113 7.407215 1.078918 5.692178 7.476322 3.134133 3.479075 2.503010 6.177324 2.710433 6.617068 4.599315 7.173432 4.528993 6.818846 8.354108 0.000000 4.462402 8.962806 5.969714 7.551020 8.230051 9.661235 5.426034 6.128895 6.094514 3.898335 6.410211 6.789861 3.364316 3.389428 7.333806 7.678480 2.139796 2.149769 8.515553 7.905219 1.081734 9.442615 6.019709 5.989777 6.201952 6.897356 4.269393 6.918047 7.807755 8.375920 2.485937 2.483141 8.460754 0.000000 7.093286 7.042845 4.614798 3.110854 2.090870 2.139396 4.919703 4.447473 4.959897 6.421166 5.476747 5.097578 7.326679 7.163441 6.058734 5.707198 8.675151 8.538296 3.119153 6.144728 9.217469 1.078684 4.815562 5.153860 5.764242 5.123049 6.816469 3.677863 6.716478 6.143320 9.400606 9.188674 4.148044 10.294899 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3534567 0.2493442 0.1823927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042019 0.000000 4.272709 6.278048 0.000000 4.132579 6.360413 2.958149 0.000000 5.247042 6.554568 2.795410 1.361219 0.000000 5.876688 6.684653 4.843606 2.190570 2.251973 0.000000 2.891722 5.676788 1.429160 2.500072 2.984944 4.536540 0.000000 2.994834 6.494379 2.411101 1.459986 2.460143 3.616097 1.552186 0.000000 3.085527 4.136710 2.427503 2.994302 3.411879 4.518548 1.541063 2.588377 0.000000 2.383933 6.347575 2.377794 3.825294 4.441850 5.938742 1.535183 2.514370 2.517954 0.000000 4.208868 3.627672 2.790443 4.118130 4.157664 5.428975 2.527329 3.834102 1.399742 3.258593 0.000000 2.933507 3.629699 3.685254 3.143965 3.855714 4.221296 2.582050 2.993137 1.397498 3.428047 2.406131 0.000000 1.367734 6.493449 3.706015 4.461503 5.361956 6.468651 2.570405 3.107854 3.144826 1.395019 4.023697 3.561441 0.000000 3.631926 7.220280 2.677541 4.869761 5.229840 7.010747 2.558758 3.610106 3.566762 1.400019 3.889614 4.677203 2.372702 0.000000 5.002329 2.365895 4.152000 5.078816 5.103744 5.992450 3.824535 4.986449 2.431817 4.497404 1.392097 2.790837 5.025025 5.152275 0.000000 3.982734 2.364649 4.804854 4.318062 4.856444 4.910979 3.862213 4.367750 2.430461 4.625454 2.788276 1.394538 4.663512 5.777972 2.427261 0.000000 2.345614 7.430627 4.822274 5.802109 6.690183 7.825896 3.861697 4.404060 4.419893 2.450560 5.104793 4.822200 1.383664 2.783474 6.021220 5.785802 0.000000 4.111892 8.080201 4.069225 6.126723 6.584969 8.289171 3.848119 4.774367 4.729366 2.437665 4.993481 5.704856 2.744597 1.393887 6.125586 6.726716 2.407216 0.000000 4.633232 6.440602 4.256384 1.342974 2.205029 1.326711 3.646314 2.534127 3.776555 4.903665 4.924424 3.424408 5.283869 6.071174 5.628193 4.361566 6.614948 7.269981 0.000000 4.878451 1.365529 4.956728 5.127476 5.372189 5.737409 4.311362 5.165914 2.771189 5.028863 2.382862 2.384697 5.263964 5.943466 1.384635 1.382786 6.294875 6.878446 5.360146 0.000000 3.619760 8.179168 4.965038 6.525362 7.220736 8.651335 4.363504 5.102125 5.082175 2.828555 5.518460 5.770143 2.388881 2.417448 6.514253 6.734913 1.392927 1.393153 7.508620 7.037550 0.000000 6.120529 6.716906 4.065855 2.101630 1.322694 1.358329 4.153099 3.504492 4.267910 5.640597 4.959633 4.381877 6.440426 6.513468 5.647299 5.139228 7.799830 7.864290 2.103326 5.699265 8.434355 0.000000 3.585388 7.522090 2.561484 2.087071 2.804170 4.171815 2.148744 1.090946 3.497449 2.741010 4.614477 4.060876 3.426719 3.518959 5.868490 5.440923 4.543717 4.611901 3.187013 6.177619 5.045067 3.923981 0.000000 2.309355 6.530068 3.368177 2.059980 3.319933 3.907709 2.207790 1.086658 2.925818 2.751930 4.298094 2.901031 2.819030 4.015749 5.308998 4.248449 4.066531 4.980243 2.630821 5.254365 5.006212 4.145540 1.769849 0.000000 4.760716 4.502139 2.459439 4.528159 4.362284 5.977996 2.699113 4.149009 2.150679 3.264687 1.082356 3.388279 4.273846 3.502663 2.140884 3.870621 5.236972 4.613919 5.520474 3.364559 5.377368 5.298379 4.720857 4.781036 0.000000 2.540401 4.489661 4.069698 2.840534 3.863972 3.890355 2.812802 2.672464 2.161027 3.576331 3.395410 1.080496 3.475297 4.943890 3.871021 2.128716 4.740321 5.914810 2.881510 3.355807 5.836154 4.320086 3.733858 2.248573 4.295423 0.000000 4.514586 7.427763 2.264153 4.907555 4.982604 6.979478 2.739721 3.844442 3.780398 2.140281 3.885298 5.056540 3.356091 1.080896 5.195495 6.130580 3.864358 2.147047 6.199048 6.154991 3.394487 6.286955 3.658696 4.492954 3.253371 5.425744 0.000000 4.814450 6.279148 0.974661 2.508175 1.974211 4.128325 1.952546 2.480355 2.672261 3.219254 3.045914 3.765627 4.460108 3.642798 4.280622 4.822923 5.663144 5.033814 3.759024 4.999739 5.899053 3.203148 2.686389 3.523430 2.836057 4.121211 3.190975 0.000000 5.970071 2.598286 4.796934 6.021452 5.890649 6.868148 4.693039 5.945288 3.420557 5.276549 2.166008 3.874059 5.867099 5.721274 1.083379 3.401129 6.753528 6.621551 6.608018 2.144702 7.095125 6.410871 6.764482 6.335555 2.489062 4.954079 5.652113 4.927179 0.000000 4.413798 2.597655 5.771805 4.860326 5.506956 5.131836 4.746218 5.011977 3.418159 5.468211 3.871356 2.166556 5.314815 6.693199 3.401567 1.083224 6.380973 7.581714 4.616982 2.143349 7.450564 5.603363 6.099836 4.716304 4.953670 2.468606 7.115297 5.741795 4.282864 0.000000 2.547079 7.755168 5.787641 6.426274 7.435032 8.337694 4.703497 5.074554 5.106600 3.413845 5.851095 5.252846 2.133185 3.866192 6.625929 6.103974 1.083390 3.404070 7.077687 6.714287 2.172002 8.463536 5.271521 4.534509 6.108611 5.047728 4.947073 6.579916 7.383465 6.542748 0.000000 5.195877 8.859408 4.661829 6.968030 7.290702 9.129011 4.704438 5.662714 5.601291 3.411598 5.696951 6.669195 3.828530 2.146241 6.814082 7.655988 3.392299 1.083986 8.170061 7.689366 2.152728 8.596085 5.396010 5.963657 5.151875 6.937667 2.465342 5.614998 7.184576 8.550980 4.309377 0.000000 4.316442 6.598180 4.931301 2.130118 3.232843 2.154914 4.061219 2.862139 4.133654 5.098581 5.396234 3.497380 5.190658 6.370619 6.025307 4.387940 6.450460 7.447573 1.078845 5.571011 7.486927 3.160576 3.539646 2.520419 6.095335 2.677417 6.666106 4.588782 7.061790 4.445757 6.756194 8.414448 0.000000 4.490942 9.017427 6.015151 7.584526 8.294649 9.707777 5.447342 6.149838 6.126242 3.912422 6.503344 6.765655 3.373365 3.403203 7.428343 7.665590 2.148062 2.158029 8.543813 7.939729 1.083871 9.510298 6.047185 5.999389 6.337169 6.814079 4.294056 6.957947 7.949873 8.338811 2.506787 2.491306 8.473048 0.000000 7.130603 7.133745 4.660669 3.141985 2.103369 2.154357 4.981913 4.489681 5.031344 6.487374 5.501946 5.223645 7.383182 7.245366 6.092023 5.835674 8.736687 8.622770 3.146336 6.220886 9.293069 1.079269 4.831626 5.197828 5.742039 5.280826 6.891699 3.715863 6.724276 6.307448 9.444184 9.282372 4.175015 10.371642 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499991 0.2450027 0.1809910 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= 583 582 582 582 583 MxSgAt= 35 MxSgA2= 35. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1796.0495933671 35 35 35 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 -0.0391427898 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 584 A 562 A 562 896 584 78 78 1794.0412219135 35 35 35 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 -0.0389669503 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 584 A 562 A 562 896 584 78 78 1798.3988830137 35 35 35 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 -0.0394160967 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 584 A 562 A 562 896 584 78 78 1797.2287348550 35 35 35 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 -0.0389513732 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 584 A 562 A 562 896 584 78 78 1795.0143605824 35 35 35 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 -0.0387836021 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 584 A 562 A 562 896 584 78 78 1794.2680137016 35 35 35 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 -0.0389301421 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 584 A 562 A 562 896 584 78 78 1793.3071046905 35 35 35 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 -0.0385092165 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 584 A 562 A 562 896 584 78 78 1794.4845398047 35 35 35 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 -0.0389315788 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 584 A 562 A 562 896 584 78 78 1795.9542462926 35 35 35 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 -0.0390369497 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 584 A 562 A 562 896 584 78 78 1796.5161427559 35 35 35 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 -0.0391118762 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 584 A 562 A 562 896 584 78 78 1796.7660954300 35 35 35 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 -0.0391324120 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 584 A 562 A 562 896 584 78 78 1796.6229041828 35 35 35 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 -0.0391326487 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 584 A 562 A 562 896 584 78 78 1796.4999507128 35 35 35 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 -0.0391306912 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 584 A 562 A 562 896 584 78 78 1796.4579396125 35 35 35 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 -0.0391287321 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 584 A 562 A 562 896 584 78 78 1796.5732325197 35 35 35 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 -0.0391403154 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 584 A 562 A 562 896 584 78 78 1796.7181044226 35 35 35 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 -0.0391526761 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 584 A 562 A 562 896 584 78 78 1796.8819126188 35 35 35 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 -0.0391691973 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 584 A 562 A 562 896 584 78 78 1796.9325063733 35 35 35 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 -0.0391755277 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 584 A 562 A 562 896 584 78 78 1797.0473593347 35 35 35 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 -0.0391894363 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 584 A 562 A 562 896 584 78 78 1797.1550659438 35 35 35 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 -0.0392009642 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 584 A 562 A 562 896 584 78 78 1797.4023161411 35 35 35 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 -0.0392280747 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 584 A 562 A 562 896 584 78 78 1797.4479819790 35 35 35 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 -0.0392334257 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 584 A 562 A 562 896 584 78 78 1798.4579120305 35 35 35 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 -0.0393339507 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 584 A 562 A 562 896 584 78 78 1796.7604780763 35 35 35 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 -0.0391362905 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 584 A 562 A 562 896 584 78 78 1797.3207869392 35 35 35 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 -0.0392161259 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 584 A 562 A 562 896 584 78 78 1797.4981682069 35 35 35 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 -0.0392361275 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 584 A 562 A 562 896 584 78 78 1797.5321195749 35 35 35 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 -0.0392371856 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 584 A 562 A 562 896 584 78 78 1797.4864414370 35 35 35 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 -0.0392346625 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 584 A 562 A 562 896 584 78 78 1797.4392691666 35 35 35 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 -0.0392325191 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 584 A 562 A 562 896 584 78 78 1797.4881987782 35 35 35 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 -0.0392355025 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 584 A 562 A 562 896 584 78 78 1797.5346708167 35 35 35 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 -0.0392396662 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 584 A 562 A 562 896 584 78 78 1792.3726373298 35 35 35 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 -0.0389806732 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 584 A 562 A 562 896 584 78 78 1800.8627569566 35 35 35 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 -0.0394519605 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 584 A 562 A 562 896 584 78 78 1797.5391592493 35 35 35 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 -0.0392400326 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 584 A 562 A 562 896 584 78 78 1801.3017492429 35 35 35 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 -0.0394866817 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 584 A 562 A 562 896 584 78 78 1797.5398827559 35 35 35 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 -0.0392423554 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 584 A 562 A 562 896 584 78 78 1799.0923631974 35 35 35 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 -0.0393267043 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 584 A 562 A 562 896 584 78 78 1798.8505235897 35 35 35 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 -0.0392824190 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 584 A 562 A 562 896 584 78 78 1790.9840192176 35 35 35 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 -0.0391033767 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 584 A 562 A 562 896 584 78 78 1800.7987649437 35 35 35 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 -0.0391898744 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 584 A 562 A 562 896 584 78 78 1793.2214180557 35 35 35 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 -0.0391798009 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 584 A 562 A 562 896 584 78 78 1801.3918062717 35 35 35 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 -0.0392785207 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 584 A 562 A 562 896 584 78 78 1793.7450707727 35 35 35 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 -0.0391711817 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 584 A 562 A 562 896 584 78 78 1801.1025630248 35 35 35 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 -0.0392842468 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 584 A 562 A 562 896 584 78 78 1797.5410750438 35 35 35 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 -0.0392423683 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 584 A 562 A 562 896 584 78 78 1800.7682636661 35 35 35 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 -0.0396170734 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 584 A 562 A 562 896 584 78 78 1798.5411692718 35 35 35 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 -0.0394125711 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 584 A 562 A 562 896 584 78 78 1797.5428425008 35 35 35 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 -0.0392427219 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 584 A 562 A 562 896 584 78 78 1797.3188043880 35 35 35 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 -0.0392041781 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 584 A 562 A 562 896 584 78 78 1797.6510308801 35 35 35 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 -0.0392530470 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 584 A 562 A 562 896 584 78 78 1797.4923179890 35 35 35 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 -0.0392336112 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 584 A 562 A 562 896 584 78 78 1797.5515983803 35 35 35 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 -0.0392423813 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 584 A 562 A 562 896 584 78 78 1797.5678568647 35 35 35 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 -0.0392447477 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 584 A 562 A 562 896 584 78 78 1797.5533538060 35 35 35 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 -0.0392431355 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 584 A 562 A 562 896 584 78 78 1801.4728611875 35 35 35 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 -0.0391545243 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 584 A 562 A 562 896 584 78 78 1797.9828218207 35 35 35 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 -0.0392790213 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 584 A 562 A 562 896 584 78 78 1797.5534460627 35 35 35 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 -0.0392432300 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 584 A 562 A 562 896 584 78 78 1797.6080846448 35 35 35 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 -0.0392477788 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 584 A 562 A 562 896 584 78 78 1797.2761017663 35 35 35 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 -0.0392411283 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 584 A 562 A 562 896 584 78 78 1796.1721814927 35 35 35 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 -0.0391554335 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 584 A 562 A 562 896 584 78 78 1798.6023183254 35 35 35 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 -0.0393671491 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 584 A 562 A 562 896 584 78 78 1797.1788652513 35 35 35 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 -0.0390443676 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 584 A 562 A 562 896 584 78 78 1792.9515443697 35 35 35 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 -0.0391425505 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 584 A 562 A 562 896 584 78 78 1798.4779460348 35 35 35 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 -0.0391014893 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 584 A 562 A 562 896 584 78 78 1797.6085581542 35 35 35 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 -0.0392476909 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 584 A 562 A 562 896 584 78 78 1797.6204486154 35 35 35 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 -0.0392493346 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 584 A 562 A 562 896 584 78 78 1797.5199061549 35 35 35 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 -0.0392880849 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 584 A 562 A 562 896 584 78 78 1797.2639323780 35 35 35 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 -0.0392020913 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 584 A 562 A 562 896 584 78 78 1796.1225347286 35 35 35 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 -0.0391475859 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 584 A 562 A 562 896 584 78 78 1796.9301257169 35 35 35 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 -0.0392121974 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 584 A 562 A 562 896 584 78 78 1798.4809524312 35 35 35 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 -0.0392971345 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 584 A 562 A 562 896 584 78 78 1798.1538796740 35 35 35 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 -0.0392744571 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 584 A 562 A 562 896 584 78 78 1797.7774750447 35 35 35 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 -0.0392618886 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 584 A 562 A 562 896 584 78 78 1797.7996371266 35 35 35 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 -0.0392653907 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 584 A 562 A 562 896 584 78 78 1797.7588210982 35 35 35 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 -0.0392624325 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= 562 RedAO= T EigKep= 1.00D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 6.86D-07 NBFU= 560 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= 583 582 582 582 583 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1056.58213329953 -1056.75972264529 -0.177589345768 -1056.98057979339 -0.220857148100 -1057.00928700244 -0.028707209049 -1057.01727284594 -0.007985843502 -1057.01796627597 -0.000693430026 -1057.01800299624 -0.000036720275 -1057.01800520710 -0.000002210852 -1057.01800536419 -0.000000157097 -1057.01800538960 -0.000000025403 -1057.01800539112 -0.000000001527 -1057.01800539146 -0.000000000333 -1057.01800539139 0.000000000062 -1057.01800539129 0.000000000100 -1057.01800539 14 1.053477116998e+03 -6.090478066031e+03 2.170572770041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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. 1.57768127e+00 -6.80179969e-01 6.08267883e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 9 9 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 0.003275494 -0.007501110 -0.013068242 0.015120948 -0.004603158 -0.002892382 -0.004326041 -0.004210062 0.014906336 -0.001199334 0.010607558 -0.005110126 -0.000157794 0.000447009 0.018695312 0.000607092 -0.013384126 -0.008009049 0.001991212 0.005044248 -0.009389440 -0.004427776 0.006395664 -0.003481229 0.001193932 -0.000819676 0.000241465 -0.000941996 -0.000373875 0.000313263 -0.000359212 0.001567451 0.004708500 -0.003606133 -0.000341461 -0.004528269 -0.002074237 0.004924265 0.006825461 -0.001203059 -0.000744209 0.004993277 0.003331581 -0.000116236 0.003903571 0.001224388 -0.001249697 -0.004795065 0.000918779 0.003118851 -0.003850147 -0.001044740 0.001950245 0.003911214 -0.001190381 0.007410027 -0.015117453 -0.010226577 0.003176640 0.001977124 -0.000000672 0.005048772 0.000143835 0.000888878 -0.015318126 0.008297692 0.000151482 -0.000238891 0.001927580 0.002222066 0.000884289 -0.000566466 -0.001574980 0.000433940 0.000248125 -0.001546610 0.000864853 0.000413156 0.000137545 -0.002036763 -0.000292064 -0.000284619 -0.001756949 -0.000510866 0.001557499 -0.000426615 -0.000067892 0.001432835 -0.000524394 -0.000475202 0.000344696 -0.000722271 -0.001374790 -0.000426716 0.000754141 0.001381528 0.000227603 0.000582721 0.000157044 -0.000064721 0.001631938 0.000005399 0.000029570 -0.000474993 0.000478801 0.018695312 0.005080958 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1057.02126957087 -1057.02128703028 -0.000017459410 -1057.02128700664 0.000000023642 -1057.02128729064 -0.000000284003 -1057.02128729853 -0.000000007888 -1057.02128730088 -0.000000002351 -1057.02128730116 -0.000000000277 -1057.02128730126 -0.000000000108 -1057.02128730121 0.000000000049 -1057.02128730 9 1.052873748539e+03 -6.066626244128e+03 2.159013624080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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) PT510229.300S Sun Jul 4 01:21:22 2021 1.68683511e+00 -6.47990468e-01 5.79024082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1057.0212873 9.114E-9 1.109E-5 -7.2141326,0.7680625,6.4460701,-1.6903221,3.8625167,-3.1609562 C01 [X(C16H13F2N3O1)] -0.9580213 1.6187036 -0.2501341 0.000013279 -0.000006945 -0.000012360 0.000012031 -0.000003518 -0.000005519 0.000007010 0.000016995 0.000005453 0.000002858 0.000003064 -0.000001201 -0.000020756 -0.000010749 0.000015799 -0.000008254 0.000002175 -0.000006484 0.000010322 -0.000026363 0.000009451 -0.000031797 -0.000003130 -0.000012117 0.000004911 0.000028396 0.000013851 0.000012928 0.000000564 -0.000015903 -0.000027169 0.000011780 0.000002721 0.000010024 -0.000013758 -0.000006672 0.000008335 0.000008183 0.000025589 -0.000007374 0.000011824 0.000001376 0.000014995 -0.000010474 -0.000000907 -0.000010244 0.000004356 0.000002988 -0.000006921 0.000003687 -0.000002147 -0.000003835 -0.000002041 -0.000006775 -0.000011898 -0.000022569 -0.000012286 -0.000011212 0.000009580 0.000021283 0.000001417 -0.000003732 -0.000005038 0.000016655 0.000005590 0.000003723 0.000005566 -0.000005363 0.000000742 -0.000003604 -0.000024129 0.000008989 0.000014537 0.000004670 -0.000002496 0.000015240 0.000017691 -0.000024285 -0.000000849 0.000009712 -0.000002821 -0.000002576 -0.000012169 0.000014241 -0.000001236 0.000008195 -0.000005386 0.000004621 0.000000046 0.000004652 -0.000003030 -0.000001483 -0.000003301 0.000000983 0.000001847 -0.000006811 -0.000001829 -0.000002402 0.000002947 -0.000004074 -0.000000777 -0.000006939 0.000000944 0.000001247 0.000005643 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization flutriafol CONF8 octanol EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization flutriafol CONF8 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 19 19 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 18.9984033 18.9984033 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 1 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 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF8/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3677 1.3655 1.4292 0.9747 1.3612 1.46 1.343 1.3227 1.3267 1.3583 1.5522 1.5411 1.5352 1.0909 1.0867 1.3997 1.3975 1.395 1.4 1.3921 1.0824 1.3945 1.0805 1.3837 1.3939 1.0809 1.3846 1.0834 1.3828 1.0832 1.3929 1.0834 1.3932 1.084 1.0788 1.0839 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 107.1174 121.3486 109.2542 129.3546 103.0714 103.1303 107.8728 109.5694 106.6137 113.6033 109.056 109.8727 112.1593 108.9436 107.0648 107.4867 112.3766 108.7309 118.4198 122.8922 118.6736 122.5436 121.2566 116.1839 121.1604 119.5562 119.2827 121.033 120.8707 118.0955 119.2805 116.9718 123.7477 121.4992 118.6782 119.8224 118.2196 121.5873 120.193 118.3258 121.4396 120.2345 118.7147 119.1905 122.0946 120.3132 119.5075 120.1793 110.2753 122.8047 126.9201 118.6932 118.7216 122.5852 119.5409 119.7679 120.6912 114.2669 121.9257 123.8074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 34 51.7322 -72.4016 168.7461 -177.9042 -0.0698 51.2854 -67.5838 174.9962 -126.0703 115.0605 -2.3595 0.3328 -179.6898 177.9408 -2.0817 -0.2154 179.8862 -0.4333 179.5905 0.4093 -179.6945 -67.8491 51.8746 171.4654 53.817 173.5406 -66.8686 176.733 -63.5434 56.0474 -33.7569 147.6411 -154.4732 26.9248 83.0606 -95.5414 -177.2026 4.3072 -60.977 120.5328 64.1433 -114.347 -179.0042 1.292 -0.3422 179.954 179.1922 -0.4742 0.5937 -179.0728 1.3935 -178.6199 179.9552 -0.0581 178.4849 -1.3776 -0.0968 -179.9594 -0.0639 -179.9202 179.6407 -0.2156 -0.4291 179.4887 179.2464 -0.8358 -179.8297 0.0561 0.1834 -179.9308 0.1236 -179.9084 179.9845 -0.0474 -179.7089 0.238 0.1495 -179.9035 179.9517 0.0048 0.0329 -179.914 -0.1524 179.8823 179.9653 0.0 0.0054 179.9704 -179.9624 0.0025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00415 0.00720 0.00834 0.00889 0.01377 0.01485 0.01539 0.01735 0.01756 0.01767 0.01810 0.02053 0.02108 0.02200 0.02383 0.02416 0.02485 0.02538 0.02697 0.02819 0.02917 0.02944 0.03263 0.03687 0.03707 0.04356 0.05443 0.05833 0.06364 0.07295 0.08041 0.08468 0.08950 0.10412 0.10595 0.10951 0.10974 0.11236 0.11705 0.11852 0.12036 0.12163 0.12653 0.13148 0.17014 0.17451 0.17681 0.17998 0.18177 0.18381 0.18972 0.19311 0.19396 0.21367 0.21575 0.22242 0.22955 0.24038 0.25868 0.26520 0.27183 0.28081 0.28793 0.30012 0.33292 0.33573 0.34105 0.34709 0.35206 0.35508 0.35759 0.35841 0.35991 0.36047 0.36283 0.36441 0.36693 0.36968 0.37149 0.37221 0.38608 0.39946 0.40677 0.41421 0.42239 0.42582 0.43631 0.45038 0.46074 0.46675 0.46973 0.47370 0.48652 0.50180 0.51115 0.51343 0.52159 0.56693 Angle between quadratic step and forces= 70.86 degrees. 1 2 0.00102138 0.00000044 0.00000025 0.00000001 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 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 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 2.58464 2.58048 2.70072 1.84184 2.57233 2.75897 2.53785 2.49953 2.50712 2.56687 2.93321 2.91219 2.90108 2.06159 2.05349 2.64513 2.64089 2.63620 2.64565 2.63068 2.04536 2.63529 2.04184 2.61475 2.63407 2.04260 2.61658 2.04729 2.61309 2.04700 2.63225 2.04731 2.63268 2.04844 2.03872 2.04822 2.03952 1.86955 2.11793 1.90684 2.25766 1.79894 1.79996 1.88274 1.91235 1.86076 1.98275 1.90339 1.91764 1.95755 1.90142 1.86863 1.87600 1.96134 1.89771 2.06681 2.14487 2.07125 2.13879 2.11633 2.02779 2.11465 2.08665 2.08188 2.11242 2.10959 2.06115 2.08184 2.04154 2.15981 2.12056 2.07133 2.09130 2.06332 2.12210 2.09776 2.06518 2.11952 2.09849 2.07196 2.08027 2.13095 2.09986 2.08580 2.09752 1.92467 2.14335 2.21517 2.07159 2.07208 2.13951 2.08638 2.09034 2.10646 1.99433 2.12800 2.16085 0.90290 -1.26365 2.94518 -3.10501 -0.00122 0.89510 -1.17956 3.05426 -2.20034 2.00818 -0.04118 0.00581 -3.13618 3.10565 -0.03633 -0.00376 3.13961 -0.00756 3.13444 0.00714 -3.13626 -1.18419 0.90538 2.99264 0.93928 3.02886 -1.16708 3.08457 -1.10904 0.97821 -0.58917 2.57682 -2.69607 0.46993 1.44968 -1.66751 -3.09277 0.07517 -1.06425 2.10369 1.11951 -1.99573 -3.12421 0.02255 -0.00597 3.14079 3.12749 -0.00828 0.01036 -3.12541 0.02432 -3.11751 3.14081 -0.00101 3.11515 -0.02404 -0.00169 -3.14088 -0.00111 -3.14020 3.13532 -0.00376 -0.00749 3.13267 3.12844 -0.01459 -3.13862 0.00098 0.00320 -3.14039 0.00216 -3.13999 3.14132 -0.00083 -3.13651 0.00415 0.00261 -3.13991 3.14075 0.00008 0.00057 -3.14009 -0.00266 3.13954 3.14099 0.00000 0.00009 3.14108 -3.14094 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00007 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00006 -0.00000 -0.00005 0.00009 -0.00003 -0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00002 -0.00000 0.00001 -0.00001 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0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00012 -0.00038 -0.00029 -0.00042 0.00014 0.00031 0.00030 0.00032 -0.00037 -0.00039 -0.00037 -0.00010 -0.00016 0.00052 0.00047 -0.00014 -0.00004 0.00001 0.00007 0.00009 -0.00002 0.00025 0.00027 0.00026 0.00045 0.00046 0.00045 0.00035 0.00036 0.00035 0.00006 0.00010 -0.00017 -0.00013 -0.00001 0.00003 -0.00114 -0.00138 -0.00116 -0.00139 -0.00112 -0.00135 -0.00006 -0.00017 -0.00009 -0.00021 0.00004 0.00051 0.00007 0.00054 -0.00006 -0.00023 0.00017 -0.00000 0.00018 0.00021 -0.00004 -0.00001 0.00002 -0.00014 0.00014 -0.00002 0.00001 0.00013 -0.00044 -0.00033 -0.00012 -0.00010 0.00005 0.00007 0.00004 0.00007 0.00001 0.00004 -0.00002 0.00007 0.00014 0.00023 -0.00000 -0.00009 -0.00011 -0.00020 -0.00005 0.00002 -0.00007 -0.00000 0.00001 -0.00006 -0.00002 -0.00009 0.00003 0.00005 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00000 -0.00003 0.00002 0.00011 -0.00003 0.00009 -0.00002 -0.00001 -0.00002 0.00007 -0.00002 0.00003 0.00005 -0.00002 -0.00003 0.00006 0.00000 -0.00001 -0.00001 -0.00005 -0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00016 0.00004 0.00001 -0.00003 -0.00003 -0.00001 0.00007 0.00003 -0.00004 0.00016 -0.00017 -0.00007 0.00018 -0.00005 -0.00008 -0.00005 -0.00004 0.00004 -0.00007 0.00007 -0.00000 -0.00002 0.00008 -0.00005 0.00003 0.00009 -0.00012 -0.00004 0.00009 -0.00005 -0.00003 -0.00001 0.00005 0.00001 0.00004 -0.00005 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00012 -0.00038 -0.00029 -0.00042 0.00014 0.00031 0.00030 0.00032 -0.00037 -0.00039 -0.00037 -0.00010 -0.00016 0.00052 0.00047 -0.00014 -0.00004 0.00001 0.00007 0.00009 -0.00002 0.00025 0.00027 0.00026 0.00045 0.00046 0.00045 0.00035 0.00036 0.00035 0.00006 0.00010 -0.00017 -0.00013 -0.00001 0.00003 -0.00114 -0.00138 -0.00116 -0.00139 -0.00112 -0.00135 -0.00006 -0.00017 -0.00009 -0.00021 0.00004 0.00051 0.00007 0.00054 -0.00006 -0.00023 0.00017 -0.00000 0.00018 0.00021 -0.00004 -0.00001 0.00002 -0.00014 0.00014 -0.00002 0.00001 0.00013 -0.00044 -0.00033 -0.00012 -0.00010 0.00005 0.00007 0.00004 0.00007 0.00001 0.00004 -0.00002 0.00007 0.00014 0.00023 -0.00000 -0.00009 -0.00011 -0.00020 -0.00005 0.00002 -0.00007 -0.00000 0.00001 -0.00006 -0.00002 -0.00009 2.58467 2.58052 2.70071 1.84185 2.57236 2.75896 2.53789 2.49953 2.50710 2.56689 2.93332 2.91216 2.90117 2.06157 2.05347 2.64511 2.64096 2.63618 2.64568 2.63073 2.04534 2.63526 2.04190 2.61475 2.63406 2.04259 2.61653 2.04727 2.61310 2.04699 2.63223 2.04731 2.63267 2.04843 2.03872 2.04822 2.03952 1.86971 2.11797 1.90685 2.25764 1.79891 1.79996 1.88281 1.91238 1.86072 1.98291 1.90322 1.91757 1.95773 1.90138 1.86855 1.87595 1.96130 1.89775 2.06675 2.14495 2.07124 2.13877 2.11640 2.02774 2.11467 2.08674 2.08176 2.11238 2.10968 2.06111 2.08180 2.04153 2.15985 2.12057 2.07136 2.09125 2.06329 2.12211 2.09778 2.06522 2.11955 2.09842 2.07195 2.08028 2.13096 2.09988 2.08580 2.09751 1.92467 2.14333 2.21519 2.07163 2.07203 2.13952 2.08637 2.09035 2.10647 1.99436 2.12798 2.16084 0.90278 -1.26403 2.94488 -3.10543 -0.00107 0.89541 -1.17926 3.05458 -2.20072 2.00779 -0.04155 0.00571 -3.13634 3.10617 -0.03587 -0.00390 3.13957 -0.00755 3.13452 0.00723 -3.13628 -1.18394 0.90565 2.99289 0.93973 3.02932 -1.16662 3.08492 -1.10868 0.97856 -0.58911 2.57692 -2.69623 0.46980 1.44967 -1.66749 -3.09391 0.07380 -1.06541 2.10230 1.11839 -1.99709 -3.12427 0.02238 -0.00607 3.14058 3.12753 -0.00777 0.01043 -3.12487 0.02426 -3.11773 3.14098 -0.00102 3.11533 -0.02383 -0.00173 -3.14089 -0.00109 -3.14034 3.13546 -0.00379 -0.00747 3.13279 3.12800 -0.01492 -3.13874 0.00088 0.00325 -3.14032 0.00220 -3.13992 3.14133 -0.00079 -3.13653 0.00422 0.00275 -3.13968 3.14075 -0.00000 0.00046 -3.14029 -0.00271 3.13955 3.14092 -0.00000 0.00010 3.14102 -3.14096 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.004844 0.001021 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.284805e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.7588210982 35 35 35 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 -0.0392624325 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.042019 0.000000 4.272709 6.278048 0.000000 4.132579 6.360413 2.958149 0.000000 5.247042 6.554568 2.795410 1.361219 0.000000 5.876688 6.684653 4.843606 2.190570 2.251973 0.000000 2.891722 5.676788 1.429160 2.500072 2.984944 4.536540 0.000000 2.994834 6.494379 2.411101 1.459986 2.460143 3.616097 1.552186 0.000000 3.085527 4.136710 2.427503 2.994302 3.411879 4.518548 1.541063 2.588377 0.000000 2.383933 6.347575 2.377794 3.825294 4.441850 5.938742 1.535183 2.514370 2.517954 0.000000 4.208868 3.627672 2.790443 4.118130 4.157664 5.428975 2.527329 3.834102 1.399742 3.258593 0.000000 2.933507 3.629699 3.685254 3.143965 3.855714 4.221296 2.582050 2.993137 1.397498 3.428047 2.406131 0.000000 1.367734 6.493449 3.706015 4.461503 5.361956 6.468651 2.570405 3.107854 3.144826 1.395019 4.023697 3.561441 0.000000 3.631926 7.220280 2.677541 4.869761 5.229840 7.010747 2.558758 3.610106 3.566762 1.400019 3.889614 4.677203 2.372702 0.000000 5.002329 2.365895 4.152000 5.078816 5.103744 5.992450 3.824535 4.986449 2.431817 4.497404 1.392097 2.790837 5.025025 5.152275 0.000000 3.982734 2.364649 4.804854 4.318062 4.856444 4.910979 3.862213 4.367750 2.430461 4.625454 2.788276 1.394538 4.663512 5.777972 2.427261 0.000000 2.345614 7.430627 4.822274 5.802109 6.690183 7.825896 3.861697 4.404060 4.419893 2.450560 5.104793 4.822200 1.383664 2.783474 6.021220 5.785802 0.000000 4.111892 8.080201 4.069225 6.126723 6.584969 8.289171 3.848119 4.774367 4.729366 2.437665 4.993481 5.704856 2.744597 1.393887 6.125586 6.726716 2.407216 0.000000 4.633232 6.440602 4.256384 1.342974 2.205029 1.326711 3.646314 2.534127 3.776555 4.903665 4.924424 3.424408 5.283869 6.071174 5.628193 4.361566 6.614948 7.269981 0.000000 4.878451 1.365529 4.956728 5.127476 5.372189 5.737409 4.311362 5.165914 2.771189 5.028863 2.382862 2.384697 5.263964 5.943466 1.384635 1.382786 6.294875 6.878446 5.360146 0.000000 3.619760 8.179168 4.965038 6.525362 7.220736 8.651335 4.363504 5.102125 5.082175 2.828555 5.518460 5.770143 2.388881 2.417448 6.514253 6.734913 1.392927 1.393153 7.508620 7.037550 0.000000 6.120529 6.716906 4.065855 2.101630 1.322694 1.358329 4.153099 3.504492 4.267910 5.640597 4.959633 4.381877 6.440426 6.513468 5.647299 5.139228 7.799830 7.864290 2.103326 5.699265 8.434355 0.000000 3.585388 7.522090 2.561484 2.087071 2.804170 4.171815 2.148744 1.090946 3.497449 2.741010 4.614477 4.060876 3.426719 3.518959 5.868490 5.440923 4.543717 4.611901 3.187013 6.177619 5.045067 3.923981 0.000000 2.309355 6.530068 3.368177 2.059980 3.319933 3.907709 2.207790 1.086658 2.925818 2.751930 4.298094 2.901031 2.819030 4.015749 5.308998 4.248449 4.066531 4.980243 2.630821 5.254365 5.006212 4.145540 1.769849 0.000000 4.760716 4.502139 2.459439 4.528159 4.362284 5.977996 2.699113 4.149009 2.150679 3.264687 1.082356 3.388279 4.273846 3.502663 2.140884 3.870621 5.236972 4.613919 5.520474 3.364559 5.377368 5.298379 4.720857 4.781036 0.000000 2.540401 4.489661 4.069698 2.840534 3.863972 3.890355 2.812802 2.672464 2.161027 3.576331 3.395410 1.080496 3.475297 4.943890 3.871021 2.128716 4.740321 5.914810 2.881510 3.355807 5.836154 4.320086 3.733858 2.248573 4.295423 0.000000 4.514586 7.427763 2.264153 4.907555 4.982604 6.979478 2.739721 3.844442 3.780398 2.140281 3.885298 5.056540 3.356091 1.080896 5.195495 6.130580 3.864358 2.147047 6.199048 6.154991 3.394487 6.286955 3.658696 4.492954 3.253371 5.425744 0.000000 4.814450 6.279148 0.974661 2.508175 1.974211 4.128325 1.952546 2.480355 2.672261 3.219254 3.045914 3.765627 4.460108 3.642798 4.280622 4.822923 5.663144 5.033814 3.759024 4.999739 5.899053 3.203148 2.686389 3.523430 2.836057 4.121211 3.190975 0.000000 5.970071 2.598286 4.796934 6.021452 5.890649 6.868148 4.693039 5.945288 3.420557 5.276549 2.166008 3.874059 5.867099 5.721274 1.083379 3.401129 6.753528 6.621551 6.608018 2.144702 7.095125 6.410871 6.764482 6.335555 2.489062 4.954079 5.652113 4.927179 0.000000 4.413798 2.597655 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AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499991 0.2450027 0.1809910 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= 562 RedAO= T EigKep= 1.00D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 6.86D-07 NBFU= 560 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= 583 582 582 582 583 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02128730117 -1057.02128730115 0.000000000020 -1057.02128730 2 1.052873748802e+03 -6.066626251605e+03 2.159013631294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10823 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 2.36D+02 6.17D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 4.57D+01 1.24D+00. 105 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 3.48D-01 3.66D-02. 105 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 1.78D-03 2.82D-03. 105 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 4.61D-06 1.32D-04. 104 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 8.11D-09 5.93D-06. 48 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 1.13D-11 3.38D-07. 3 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.45D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 680 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.961 -10.326 231.457 -17.115 7.607 285.206 337.524 -14.811 259.288 -24.842 11.077 351.321 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77598S Sun Jul 4 02:42:34 2021 1.68683534e+00 -6.47990990e-01 5.79023990e-01 3.11961402e+02 -1.03255913e+01 2.31457476e+02 -1.71152096e+01 7.60715615e+00 2.85206076e+02 -12.2741 0.0004 0.0007 0.0011 5.2233 6.8581 23.7584 36.5084 44.1358 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1317 36.3671 44.0808 65.2865 79.1306 91.5702 128.6869 170.9443 182.9494 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AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF8/opt- #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 flutriafol CONF8 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 19 19 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 18.9984033 18.9984033 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 1 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 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.7588210982 35 35 35 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 -0.0392624325 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.042019 0.000000 4.272709 6.278048 0.000000 4.132579 6.360413 2.958149 0.000000 5.247042 6.554568 2.795410 1.361219 0.000000 5.876688 6.684653 4.843606 2.190570 2.251973 0.000000 2.891722 5.676788 1.429160 2.500072 2.984944 4.536540 0.000000 2.994834 6.494379 2.411101 1.459986 2.460143 3.616097 1.552186 0.000000 3.085527 4.136710 2.427503 2.994302 3.411879 4.518548 1.541063 2.588377 0.000000 2.383933 6.347575 2.377794 3.825294 4.441850 5.938742 1.535183 2.514370 2.517954 0.000000 4.208868 3.627672 2.790443 4.118130 4.157664 5.428975 2.527329 3.834102 1.399742 3.258593 0.000000 2.933507 3.629699 3.685254 3.143965 3.855714 4.221296 2.582050 2.993137 1.397498 3.428047 2.406131 0.000000 1.367734 6.493449 3.706015 4.461503 5.361956 6.468651 2.570405 3.107854 3.144826 1.395019 4.023697 3.561441 0.000000 3.631926 7.220280 2.677541 4.869761 5.229840 7.010747 2.558758 3.610106 3.566762 1.400019 3.889614 4.677203 2.372702 0.000000 5.002329 2.365895 4.152000 5.078816 5.103744 5.992450 3.824535 4.986449 2.431817 4.497404 1.392097 2.790837 5.025025 5.152275 0.000000 3.982734 2.364649 4.804854 4.318062 4.856444 4.910979 3.862213 4.367750 2.430461 4.625454 2.788276 1.394538 4.663512 5.777972 2.427261 0.000000 2.345614 7.430627 4.822274 5.802109 6.690183 7.825896 3.861697 4.404060 4.419893 2.450560 5.104793 4.822200 1.383664 2.783474 6.021220 5.785802 0.000000 4.111892 8.080201 4.069225 6.126723 6.584969 8.289171 3.848119 4.774367 4.729366 2.437665 4.993481 5.704856 2.744597 1.393887 6.125586 6.726716 2.407216 0.000000 4.633232 6.440602 4.256384 1.342974 2.205029 1.326711 3.646314 2.534127 3.776555 4.903665 4.924424 3.424408 5.283869 6.071174 5.628193 4.361566 6.614948 7.269981 0.000000 4.878451 1.365529 4.956728 5.127476 5.372189 5.737409 4.311362 5.165914 2.771189 5.028863 2.382862 2.384697 5.263964 5.943466 1.384635 1.382786 6.294875 6.878446 5.360146 0.000000 3.619760 8.179168 4.965038 6.525362 7.220736 8.651335 4.363504 5.102125 5.082175 2.828555 5.518460 5.770143 2.388881 2.417448 6.514253 6.734913 1.392927 1.393153 7.508620 7.037550 0.000000 6.120529 6.716906 4.065855 2.101630 1.322694 1.358329 4.153099 3.504492 4.267910 5.640597 4.959633 4.381877 6.440426 6.513468 5.647299 5.139228 7.799830 7.864290 2.103326 5.699265 8.434355 0.000000 3.585388 7.522090 2.561484 2.087071 2.804170 4.171815 2.148744 1.090946 3.497449 2.741010 4.614477 4.060876 3.426719 3.518959 5.868490 5.440923 4.543717 4.611901 3.187013 6.177619 5.045067 3.923981 0.000000 2.309355 6.530068 3.368177 2.059980 3.319933 3.907709 2.207790 1.086658 2.925818 2.751930 4.298094 2.901031 2.819030 4.015749 5.308998 4.248449 4.066531 4.980243 2.630821 5.254365 5.006212 4.145540 1.769849 0.000000 4.760716 4.502139 2.459439 4.528159 4.362284 5.977996 2.699113 4.149009 2.150679 3.264687 1.082356 3.388279 4.273846 3.502663 2.140884 3.870621 5.236972 4.613919 5.520474 3.364559 5.377368 5.298379 4.720857 4.781036 0.000000 2.540401 4.489661 4.069698 2.840534 3.863972 3.890355 2.812802 2.672464 2.161027 3.576331 3.395410 1.080496 3.475297 4.943890 3.871021 2.128716 4.740321 5.914810 2.881510 3.355807 5.836154 4.320086 3.733858 2.248573 4.295423 0.000000 4.514586 7.427763 2.264153 4.907555 4.982604 6.979478 2.739721 3.844442 3.780398 2.140281 3.885298 5.056540 3.356091 1.080896 5.195495 6.130580 3.864358 2.147047 6.199048 6.154991 3.394487 6.286955 3.658696 4.492954 3.253371 5.425744 0.000000 4.814450 6.279148 0.974661 2.508175 1.974211 4.128325 1.952546 2.480355 2.672261 3.219254 3.045914 3.765627 4.460108 3.642798 4.280622 4.822923 5.663144 5.033814 3.759024 4.999739 5.899053 3.203148 2.686389 3.523430 2.836057 4.121211 3.190975 0.000000 5.970071 2.598286 4.796934 6.021452 5.890649 6.868148 4.693039 5.945288 3.420557 5.276549 2.166008 3.874059 5.867099 5.721274 1.083379 3.401129 6.753528 6.621551 6.608018 2.144702 7.095125 6.410871 6.764482 6.335555 2.489062 4.954079 5.652113 4.927179 0.000000 4.413798 2.597655 5.771805 4.860326 5.506956 5.131836 4.746218 5.011977 3.418159 5.468211 3.871356 2.166556 5.314815 6.693199 3.401567 1.083224 6.380973 7.581714 4.616982 2.143349 7.450564 5.603363 6.099836 4.716304 4.953670 2.468606 7.115297 5.741795 4.282864 0.000000 2.547079 7.755168 5.787641 6.426274 7.435032 8.337694 4.703497 5.074554 5.106600 3.413845 5.851095 5.252846 2.133185 3.866192 6.625929 6.103974 1.083390 3.404070 7.077687 6.714287 2.172002 8.463536 5.271521 4.534509 6.108611 5.047728 4.947073 6.579916 7.383465 6.542748 0.000000 5.195877 8.859408 4.661829 6.968030 7.290702 9.129011 4.704438 5.662714 5.601291 3.411598 5.696951 6.669195 3.828530 2.146241 6.814082 7.655988 3.392299 1.083986 8.170061 7.689366 2.152728 8.596085 5.396010 5.963657 5.151875 6.937667 2.465342 5.614998 7.184576 8.550980 4.309377 0.000000 4.316442 6.598180 4.931301 2.130118 3.232843 2.154914 4.061219 2.862139 4.133654 5.098581 5.396234 3.497380 5.190658 6.370619 6.025307 4.387940 6.450460 7.447573 1.078845 5.571011 7.486927 3.160576 3.539646 2.520419 6.095335 2.677417 6.666106 4.588782 7.061790 4.445757 6.756194 8.414448 0.000000 4.490942 9.017427 6.015151 7.584526 8.294649 9.707777 5.447342 6.149838 6.126242 3.912422 6.503344 6.765655 3.373365 3.403203 7.428343 7.665590 2.148062 2.158029 8.543813 7.939729 1.083871 9.510298 6.047185 5.999389 6.337169 6.814079 4.294056 6.957947 7.949873 8.338811 2.506787 2.491306 8.473048 0.000000 7.130603 7.133745 4.660669 3.141985 2.103369 2.154357 4.981913 4.489681 5.031344 6.487374 5.501946 5.223645 7.383182 7.245366 6.092023 5.835674 8.736687 8.622770 3.146336 6.220886 9.293069 1.079269 4.831626 5.197828 5.742039 5.280826 6.891699 3.715863 6.724276 6.307448 9.444184 9.282372 4.175015 10.371642 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499991 0.2450027 0.1809910 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= 562 RedAO= T EigKep= 1.00D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 6.86D-07 NBFU= 560 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= 583 582 582 582 583 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02128730117 -1057.02128730 1 1.052873748298e+03 -6.066626253418e+03 2.159013633610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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. PT871.600S Sun Jul 4 02:43:39 2021 GINC-BELVIS22 PAULAPLA 04-Jul-2021 0 Wavefunction flutriafolCONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0212873 RMSD=7.523e-09 Dipole=-0.958022,1.618704,-0.2501338 Quadrupole=-7.2141333,0.76806,6.4460733,-1.6903221,3.8625157,-3.1609581 PG=C01 [X(C16H13F2N3O1)] 0 -0.2838131938 1.8974602524 -1.7233207456 0 4.597861328 -1.4515431208 -0.5152555123 0 -1.0691706496 -0.2331843366 1.8960170925 0 -1.7542148817 -1.776612209 -0.532807271 0 -1.7672612092 -2.5875656058 0.5603997337 0 -1.6029416921 -3.8150751898 -1.3204514302 0 -0.7190896267 0.2072064817 0.5822446181 0 -1.7967276165 -0.323215923 -0.4009292597 0 0.7092657927 -0.2621327745 0.244019905 0 -0.7727271078 1.7412879103 0.6047062393 0 1.6502178002 -0.3310111773 1.278013393 0 1.112087952 -0.5938795681 -1.052390631 0 -0.5417368249 2.5169769807 -0.5315279594 0 -1.0290332193 2.4419318221 1.789382588 0 2.9619432386 -0.7276039741 1.0330162343 0 2.4200579558 -0.9984857291 -1.3174258432 0 -0.5566388383 3.9005593067 -0.5337564325 0 -1.0480879586 3.8353106505 1.8218559649 0 -1.6515065981 -2.5285359081 -1.6407970827 0 3.315224379 -1.0554379048 -0.2650324171 0 -0.8120838252 4.5690031534 0.6613072767 0 -1.6716316616 -3.7981084501 0.0360340235 0 -2.771521122 -0.0316791665 -0.0072960712 0 -1.6855119596 0.0909643727 -1.3993835713 0 1.3538638096 -0.0764836044 2.2874115877 0 0.4190072437 -0.5387861438 -1.8794792714 0 -1.2129493408 1.8805800928 2.6945873692 0 -1.2144793005 -1.1956910197 1.8467221102 0 3.6954842432 -0.7845836273 1.8282399365 0 2.7372178875 -1.2649703033 -2.318310531 0 -0.3682956134 4.4295132084 -1.4602925181 0 -1.248563225 4.3448650971 2.757371633 0 -1.6169287306 -2.1059465655 -2.632829969 0 -0.8259117061 5.6526336378 0.6794612494 0 -1.6529431297 -4.6859383531 0.649409448 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF8/opt- #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 flutriafol CONF8 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 19 19 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 18.9984033 18.9984033 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 1 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 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.7588210982 35 35 35 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 -0.0392624325 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.042019 0.000000 4.272709 6.278048 0.000000 4.132579 6.360413 2.958149 0.000000 5.247042 6.554568 2.795410 1.361219 0.000000 5.876688 6.684653 4.843606 2.190570 2.251973 0.000000 2.891722 5.676788 1.429160 2.500072 2.984944 4.536540 0.000000 2.994834 6.494379 2.411101 1.459986 2.460143 3.616097 1.552186 0.000000 3.085527 4.136710 2.427503 2.994302 3.411879 4.518548 1.541063 2.588377 0.000000 2.383933 6.347575 2.377794 3.825294 4.441850 5.938742 1.535183 2.514370 2.517954 0.000000 4.208868 3.627672 2.790443 4.118130 4.157664 5.428975 2.527329 3.834102 1.399742 3.258593 0.000000 2.933507 3.629699 3.685254 3.143965 3.855714 4.221296 2.582050 2.993137 1.397498 3.428047 2.406131 0.000000 1.367734 6.493449 3.706015 4.461503 5.361956 6.468651 2.570405 3.107854 3.144826 1.395019 4.023697 3.561441 0.000000 3.631926 7.220280 2.677541 4.869761 5.229840 7.010747 2.558758 3.610106 3.566762 1.400019 3.889614 4.677203 2.372702 0.000000 5.002329 2.365895 4.152000 5.078816 5.103744 5.992450 3.824535 4.986449 2.431817 4.497404 1.392097 2.790837 5.025025 5.152275 0.000000 3.982734 2.364649 4.804854 4.318062 4.856444 4.910979 3.862213 4.367750 2.430461 4.625454 2.788276 1.394538 4.663512 5.777972 2.427261 0.000000 2.345614 7.430627 4.822274 5.802109 6.690183 7.825896 3.861697 4.404060 4.419893 2.450560 5.104793 4.822200 1.383664 2.783474 6.021220 5.785802 0.000000 4.111892 8.080201 4.069225 6.126723 6.584969 8.289171 3.848119 4.774367 4.729366 2.437665 4.993481 5.704856 2.744597 1.393887 6.125586 6.726716 2.407216 0.000000 4.633232 6.440602 4.256384 1.342974 2.205029 1.326711 3.646314 2.534127 3.776555 4.903665 4.924424 3.424408 5.283869 6.071174 5.628193 4.361566 6.614948 7.269981 0.000000 4.878451 1.365529 4.956728 5.127476 5.372189 5.737409 4.311362 5.165914 2.771189 5.028863 2.382862 2.384697 5.263964 5.943466 1.384635 1.382786 6.294875 6.878446 5.360146 0.000000 3.619760 8.179168 4.965038 6.525362 7.220736 8.651335 4.363504 5.102125 5.082175 2.828555 5.518460 5.770143 2.388881 2.417448 6.514253 6.734913 1.392927 1.393153 7.508620 7.037550 0.000000 6.120529 6.716906 4.065855 2.101630 1.322694 1.358329 4.153099 3.504492 4.267910 5.640597 4.959633 4.381877 6.440426 6.513468 5.647299 5.139228 7.799830 7.864290 2.103326 5.699265 8.434355 0.000000 3.585388 7.522090 2.561484 2.087071 2.804170 4.171815 2.148744 1.090946 3.497449 2.741010 4.614477 4.060876 3.426719 3.518959 5.868490 5.440923 4.543717 4.611901 3.187013 6.177619 5.045067 3.923981 0.000000 2.309355 6.530068 3.368177 2.059980 3.319933 3.907709 2.207790 1.086658 2.925818 2.751930 4.298094 2.901031 2.819030 4.015749 5.308998 4.248449 4.066531 4.980243 2.630821 5.254365 5.006212 4.145540 1.769849 0.000000 4.760716 4.502139 2.459439 4.528159 4.362284 5.977996 2.699113 4.149009 2.150679 3.264687 1.082356 3.388279 4.273846 3.502663 2.140884 3.870621 5.236972 4.613919 5.520474 3.364559 5.377368 5.298379 4.720857 4.781036 0.000000 2.540401 4.489661 4.069698 2.840534 3.863972 3.890355 2.812802 2.672464 2.161027 3.576331 3.395410 1.080496 3.475297 4.943890 3.871021 2.128716 4.740321 5.914810 2.881510 3.355807 5.836154 4.320086 3.733858 2.248573 4.295423 0.000000 4.514586 7.427763 2.264153 4.907555 4.982604 6.979478 2.739721 3.844442 3.780398 2.140281 3.885298 5.056540 3.356091 1.080896 5.195495 6.130580 3.864358 2.147047 6.199048 6.154991 3.394487 6.286955 3.658696 4.492954 3.253371 5.425744 0.000000 4.814450 6.279148 0.974661 2.508175 1.974211 4.128325 1.952546 2.480355 2.672261 3.219254 3.045914 3.765627 4.460108 3.642798 4.280622 4.822923 5.663144 5.033814 3.759024 4.999739 5.899053 3.203148 2.686389 3.523430 2.836057 4.121211 3.190975 0.000000 5.970071 2.598286 4.796934 6.021452 5.890649 6.868148 4.693039 5.945288 3.420557 5.276549 2.166008 3.874059 5.867099 5.721274 1.083379 3.401129 6.753528 6.621551 6.608018 2.144702 7.095125 6.410871 6.764482 6.335555 2.489062 4.954079 5.652113 4.927179 0.000000 4.413798 2.597655 5.771805 4.860326 5.506956 5.131836 4.746218 5.011977 3.418159 5.468211 3.871356 2.166556 5.314815 6.693199 3.401567 1.083224 6.380973 7.581714 4.616982 2.143349 7.450564 5.603363 6.099836 4.716304 4.953670 2.468606 7.115297 5.741795 4.282864 0.000000 2.547079 7.755168 5.787641 6.426274 7.435032 8.337694 4.703497 5.074554 5.106600 3.413845 5.851095 5.252846 2.133185 3.866192 6.625929 6.103974 1.083390 3.404070 7.077687 6.714287 2.172002 8.463536 5.271521 4.534509 6.108611 5.047728 4.947073 6.579916 7.383465 6.542748 0.000000 5.195877 8.859408 4.661829 6.968030 7.290702 9.129011 4.704438 5.662714 5.601291 3.411598 5.696951 6.669195 3.828530 2.146241 6.814082 7.655988 3.392299 1.083986 8.170061 7.689366 2.152728 8.596085 5.396010 5.963657 5.151875 6.937667 2.465342 5.614998 7.184576 8.550980 4.309377 0.000000 4.316442 6.598180 4.931301 2.130118 3.232843 2.154914 4.061219 2.862139 4.133654 5.098581 5.396234 3.497380 5.190658 6.370619 6.025307 4.387940 6.450460 7.447573 1.078845 5.571011 7.486927 3.160576 3.539646 2.520419 6.095335 2.677417 6.666106 4.588782 7.061790 4.445757 6.756194 8.414448 0.000000 4.490942 9.017427 6.015151 7.584526 8.294649 9.707777 5.447342 6.149838 6.126242 3.912422 6.503344 6.765655 3.373365 3.403203 7.428343 7.665590 2.148062 2.158029 8.543813 7.939729 1.083871 9.510298 6.047185 5.999389 6.337169 6.814079 4.294056 6.957947 7.949873 8.338811 2.506787 2.491306 8.473048 0.000000 7.130603 7.133745 4.660669 3.141985 2.103369 2.154357 4.981913 4.489681 5.031344 6.487374 5.501946 5.223645 7.383182 7.245366 6.092023 5.835674 8.736687 8.622770 3.146336 6.220886 9.293069 1.079269 4.831626 5.197828 5.742039 5.280826 6.891699 3.715863 6.724276 6.307448 9.444184 9.282372 4.175015 10.371642 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499991 0.2450027 0.1809910 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= 562 RedAO= T EigKep= 1.00D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 6.86D-07 NBFU= 560 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= 583 582 582 582 583 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02128730117 -1057.02128730 1 1.052873748298e+03 -6.066626253418e+03 2.159013633610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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 5.1723 239.71 0.0886 0.000 75 80 0.12561 75 82 -0.20109 77 79 -0.38193 78 79 0.46050 78 82 -0.20450 -1056.83120821 2 Singlet-A 5.1740 239.63 0.0117 0.000 76 79 -0.28543 76 81 -0.10982 76 83 0.17887 77 79 -0.13908 77 80 0.10788 78 79 -0.13859 78 80 0.53039 3 Singlet-A 5.3756 230.64 0.1039 0.000 76 79 -0.11801 77 79 0.37564 78 79 0.49049 78 80 0.10934 78 82 0.21644 4 Singlet-A 5.6222 220.53 0.0136 0.000 75 79 0.13768 78 80 0.18807 78 81 0.63661 5 Singlet-A 5.6770 218.40 0.0435 0.000 75 79 0.24286 75 80 -0.11144 76 79 -0.19384 77 79 -0.20766 77 80 0.47771 78 80 -0.25785 78 82 0.11390 6 Singlet-A 5.7119 217.06 0.0279 0.000 75 79 0.16943 75 80 0.10308 76 79 -0.10098 77 79 -0.20672 77 80 -0.38876 77 81 -0.10870 78 82 0.43187 78 83 -0.19069 7 Singlet-A 5.8234 212.91 0.0049 0.000 75 79 0.33662 75 81 0.12159 75 82 0.19282 77 81 -0.20757 77 82 -0.22984 78 80 0.13800 78 81 -0.16178 78 82 -0.27896 78 83 -0.31714 8 Singlet-A 5.8950 210.32 0.0043 0.000 75 79 0.31108 75 80 0.27127 76 79 0.30150 76 80 -0.11117 77 80 0.15590 77 81 0.26982 77 82 -0.17166 77 83 -0.12670 78 82 0.18392 78 83 0.10913 9 Singlet-A 5.9213 209.39 0.0283 0.000 76 79 -0.39252 76 80 0.20204 76 81 0.15186 76 83 -0.12471 77 81 0.39808 77 82 -0.15479 77 83 -0.19629 78 83 -0.10307 10 Singlet-A 5.9401 208.73 0.0376 0.000 75 79 0.19165 75 80 -0.11854 76 79 -0.19206 76 80 -0.32363 77 80 -0.12841 77 81 -0.10025 77 82 -0.20370 78 82 -0.11843 78 83 0.43299 PT34924.400S Sun Jul 4 03:20:35 2021 GINC-BELVIS22 PAULAPLA 04-Jul-2021 0 Electronic spectrum flutriafol CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0212873 RMSD=4.978e-09 PG=C01 [X(C16H13F2N3O1)] 0 -0.2838131938 1.8974602524 -1.7233207456 0 4.597861328 -1.4515431208 -0.5152555123 0 -1.0691706496 -0.2331843366 1.8960170925 0 -1.7542148817 -1.776612209 -0.532807271 0 -1.7672612092 -2.5875656058 0.5603997337 0 -1.6029416921 -3.8150751898 -1.3204514302 0 -0.7190896267 0.2072064817 0.5822446181 0 -1.7967276165 -0.323215923 -0.4009292597 0 0.7092657927 -0.2621327745 0.244019905 0 -0.7727271078 1.7412879103 0.6047062393 0 1.6502178002 -0.3310111773 1.278013393 0 1.112087952 -0.5938795681 -1.052390631 0 -0.5417368249 2.5169769807 -0.5315279594 0 -1.0290332193 2.4419318221 1.789382588 0 2.9619432386 -0.7276039741 1.0330162343 0 2.4200579558 -0.9984857291 -1.3174258432 0 -0.5566388383 3.9005593067 -0.5337564325 0 -1.0480879586 3.8353106505 1.8218559649 0 -1.6515065981 -2.5285359081 -1.6407970827 0 3.315224379 -1.0554379048 -0.2650324171 0 -0.8120838252 4.5690031534 0.6613072767 0 -1.6716316616 -3.7981084501 0.0360340235 0 -2.771521122 -0.0316791665 -0.0072960712 0 -1.6855119596 0.0909643727 -1.3993835713 0 1.3538638096 -0.0764836044 2.2874115877 0 0.4190072437 -0.5387861438 -1.8794792714 0 -1.2129493408 1.8805800928 2.6945873692 0 -1.2144793005 -1.1956910197 1.8467221102 0 3.6954842432 -0.7845836273 1.8282399365 0 2.7372178875 -1.2649703033 -2.318310531 0 -0.3682956134 4.4295132084 -1.4602925181 0 -1.248563225 4.3448650971 2.757371633 0 -1.6169287306 -2.1059465655 -2.632829969 0 -0.8259117061 5.6526336378 0.6794612494 0 -1.6529431297 -4.6859383531 0.649409448 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF8/opt- #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 flutriafol CONF8 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 19 19 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 18.9984033 18.9984033 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 1 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 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 975 A 975 1419 1107 78 78 1797.7588210982 35 35 35 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 -0.0392624325 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.042019 0.000000 4.272709 6.278048 0.000000 4.132579 6.360413 2.958149 0.000000 5.247042 6.554568 2.795410 1.361219 0.000000 5.876688 6.684653 4.843606 2.190570 2.251973 0.000000 2.891722 5.676788 1.429160 2.500072 2.984944 4.536540 0.000000 2.994834 6.494379 2.411101 1.459986 2.460143 3.616097 1.552186 0.000000 3.085527 4.136710 2.427503 2.994302 3.411879 4.518548 1.541063 2.588377 0.000000 2.383933 6.347575 2.377794 3.825294 4.441850 5.938742 1.535183 2.514370 2.517954 0.000000 4.208868 3.627672 2.790443 4.118130 4.157664 5.428975 2.527329 3.834102 1.399742 3.258593 0.000000 2.933507 3.629699 3.685254 3.143965 3.855714 4.221296 2.582050 2.993137 1.397498 3.428047 2.406131 0.000000 1.367734 6.493449 3.706015 4.461503 5.361956 6.468651 2.570405 3.107854 3.144826 1.395019 4.023697 3.561441 0.000000 3.631926 7.220280 2.677541 4.869761 5.229840 7.010747 2.558758 3.610106 3.566762 1.400019 3.889614 4.677203 2.372702 0.000000 5.002329 2.365895 4.152000 5.078816 5.103744 5.992450 3.824535 4.986449 2.431817 4.497404 1.392097 2.790837 5.025025 5.152275 0.000000 3.982734 2.364649 4.804854 4.318062 4.856444 4.910979 3.862213 4.367750 2.430461 4.625454 2.788276 1.394538 4.663512 5.777972 2.427261 0.000000 2.345614 7.430627 4.822274 5.802109 6.690183 7.825896 3.861697 4.404060 4.419893 2.450560 5.104793 4.822200 1.383664 2.783474 6.021220 5.785802 0.000000 4.111892 8.080201 4.069225 6.126723 6.584969 8.289171 3.848119 4.774367 4.729366 2.437665 4.993481 5.704856 2.744597 1.393887 6.125586 6.726716 2.407216 0.000000 4.633232 6.440602 4.256384 1.342974 2.205029 1.326711 3.646314 2.534127 3.776555 4.903665 4.924424 3.424408 5.283869 6.071174 5.628193 4.361566 6.614948 7.269981 0.000000 4.878451 1.365529 4.956728 5.127476 5.372189 5.737409 4.311362 5.165914 2.771189 5.028863 2.382862 2.384697 5.263964 5.943466 1.384635 1.382786 6.294875 6.878446 5.360146 0.000000 3.619760 8.179168 4.965038 6.525362 7.220736 8.651335 4.363504 5.102125 5.082175 2.828555 5.518460 5.770143 2.388881 2.417448 6.514253 6.734913 1.392927 1.393153 7.508620 7.037550 0.000000 6.120529 6.716906 4.065855 2.101630 1.322694 1.358329 4.153099 3.504492 4.267910 5.640597 4.959633 4.381877 6.440426 6.513468 5.647299 5.139228 7.799830 7.864290 2.103326 5.699265 8.434355 0.000000 3.585388 7.522090 2.561484 2.087071 2.804170 4.171815 2.148744 1.090946 3.497449 2.741010 4.614477 4.060876 3.426719 3.518959 5.868490 5.440923 4.543717 4.611901 3.187013 6.177619 5.045067 3.923981 0.000000 2.309355 6.530068 3.368177 2.059980 3.319933 3.907709 2.207790 1.086658 2.925818 2.751930 4.298094 2.901031 2.819030 4.015749 5.308998 4.248449 4.066531 4.980243 2.630821 5.254365 5.006212 4.145540 1.769849 0.000000 4.760716 4.502139 2.459439 4.528159 4.362284 5.977996 2.699113 4.149009 2.150679 3.264687 1.082356 3.388279 4.273846 3.502663 2.140884 3.870621 5.236972 4.613919 5.520474 3.364559 5.377368 5.298379 4.720857 4.781036 0.000000 2.540401 4.489661 4.069698 2.840534 3.863972 3.890355 2.812802 2.672464 2.161027 3.576331 3.395410 1.080496 3.475297 4.943890 3.871021 2.128716 4.740321 5.914810 2.881510 3.355807 5.836154 4.320086 3.733858 2.248573 4.295423 0.000000 4.514586 7.427763 2.264153 4.907555 4.982604 6.979478 2.739721 3.844442 3.780398 2.140281 3.885298 5.056540 3.356091 1.080896 5.195495 6.130580 3.864358 2.147047 6.199048 6.154991 3.394487 6.286955 3.658696 4.492954 3.253371 5.425744 0.000000 4.814450 6.279148 0.974661 2.508175 1.974211 4.128325 1.952546 2.480355 2.672261 3.219254 3.045914 3.765627 4.460108 3.642798 4.280622 4.822923 5.663144 5.033814 3.759024 4.999739 5.899053 3.203148 2.686389 3.523430 2.836057 4.121211 3.190975 0.000000 5.970071 2.598286 4.796934 6.021452 5.890649 6.868148 4.693039 5.945288 3.420557 5.276549 2.166008 3.874059 5.867099 5.721274 1.083379 3.401129 6.753528 6.621551 6.608018 2.144702 7.095125 6.410871 6.764482 6.335555 2.489062 4.954079 5.652113 4.927179 0.000000 4.413798 2.597655 5.771805 4.860326 5.506956 5.131836 4.746218 5.011977 3.418159 5.468211 3.871356 2.166556 5.314815 6.693199 3.401567 1.083224 6.380973 7.581714 4.616982 2.143349 7.450564 5.603363 6.099836 4.716304 4.953670 2.468606 7.115297 5.741795 4.282864 0.000000 2.547079 7.755168 5.787641 6.426274 7.435032 8.337694 4.703497 5.074554 5.106600 3.413845 5.851095 5.252846 2.133185 3.866192 6.625929 6.103974 1.083390 3.404070 7.077687 6.714287 2.172002 8.463536 5.271521 4.534509 6.108611 5.047728 4.947073 6.579916 7.383465 6.542748 0.000000 5.195877 8.859408 4.661829 6.968030 7.290702 9.129011 4.704438 5.662714 5.601291 3.411598 5.696951 6.669195 3.828530 2.146241 6.814082 7.655988 3.392299 1.083986 8.170061 7.689366 2.152728 8.596085 5.396010 5.963657 5.151875 6.937667 2.465342 5.614998 7.184576 8.550980 4.309377 0.000000 4.316442 6.598180 4.931301 2.130118 3.232843 2.154914 4.061219 2.862139 4.133654 5.098581 5.396234 3.497380 5.190658 6.370619 6.025307 4.387940 6.450460 7.447573 1.078845 5.571011 7.486927 3.160576 3.539646 2.520419 6.095335 2.677417 6.666106 4.588782 7.061790 4.445757 6.756194 8.414448 0.000000 4.490942 9.017427 6.015151 7.584526 8.294649 9.707777 5.447342 6.149838 6.126242 3.912422 6.503344 6.765655 3.373365 3.403203 7.428343 7.665590 2.148062 2.158029 8.543813 7.939729 1.083871 9.510298 6.047185 5.999389 6.337169 6.814079 4.294056 6.957947 7.949873 8.338811 2.506787 2.491306 8.473048 0.000000 7.130603 7.133745 4.660669 3.141985 2.103369 2.154357 4.981913 4.489681 5.031344 6.487374 5.501946 5.223645 7.383182 7.245366 6.092023 5.835674 8.736687 8.622770 3.146336 6.220886 9.293069 1.079269 4.831626 5.197828 5.742039 5.280826 6.891699 3.715863 6.724276 6.307448 9.444184 9.282372 4.175015 10.371642 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499991 0.2450027 0.1809910 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= 975 RedAO= T EigKep= 1.22D-06 NBF= 975 NBsUse= 969 1.00D-06 EigRej= 9.92D-07 NBFU= 969 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= 1097 1096 1096 1096 1097 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02539651157 -1057.09026605883 -0.064869547256 -1057.09029054932 -0.000024490488 -1057.09060431630 -0.000313766987 -1057.09063913788 -0.000034821572 -1057.09064354884 -0.000004410962 -1057.09064404767 -0.000000498835 -1057.09064409934 -0.000000051665 -1057.09064410172 -0.000000002377 -1057.09064410181 -0.000000000090 -1057.09064410189 -0.000000000085 -1057.09064410199 -0.000000000096 -1057.09064410 12 1.052507162071e+03 -6.066711999203e+03 2.159396608822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772395054 LenY= 3771168498 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. PT33535.699S Sun Jul 4 03:55:42 2021 GINC-BELVIS22 PAULAPLA 04-Jul-2021 0 Single Point flutriafol CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0906441 RMSD=2.155e-09 Dipole=-0.914504,1.5712814,-0.267848 Quadrupole=-6.7771876,0.4782492,6.2989385,-1.7026378,3.7146104,-3.2129226 PG=C01 [X(C16H13F2N3O1)] 0 -0.2838131938 1.8974602524 -1.7233207456 0 4.597861328 -1.4515431208 -0.5152555123 0 -1.0691706496 -0.2331843366 1.8960170925 0 -1.7542148817 -1.776612209 -0.532807271 0 -1.7672612092 -2.5875656058 0.5603997337 0 -1.6029416921 -3.8150751898 -1.3204514302 0 -0.7190896267 0.2072064817 0.5822446181 0 -1.7967276165 -0.323215923 -0.4009292597 0 0.7092657927 -0.2621327745 0.244019905 0 -0.7727271078 1.7412879103 0.6047062393 0 1.6502178002 -0.3310111773 1.278013393 0 1.112087952 -0.5938795681 -1.052390631 0 -0.5417368249 2.5169769807 -0.5315279594 0 -1.0290332193 2.4419318221 1.789382588 0 2.9619432386 -0.7276039741 1.0330162343 0 2.4200579558 -0.9984857291 -1.3174258432 0 -0.5566388383 3.9005593067 -0.5337564325 0 -1.0480879586 3.8353106505 1.8218559649 0 -1.6515065981 -2.5285359081 -1.6407970827 0 3.315224379 -1.0554379048 -0.2650324171 0 -0.8120838252 4.5690031534 0.6613072767 0 -1.6716316616 -3.7981084501 0.0360340235 0 -2.771521122 -0.0316791665 -0.0072960712 0 -1.6855119596 0.0909643727 -1.3993835713 0 1.3538638096 -0.0764836044 2.2874115877 0 0.4190072437 -0.5387861438 -1.8794792714 0 -1.2129493408 1.8805800928 2.6945873692 0 -1.2144793005 -1.1956910197 1.8467221102 0 3.6954842432 -0.7845836273 1.8282399365 0 2.7372178875 -1.2649703033 -2.318310531 0 -0.3682956134 4.4295132084 -1.4602925181 0 -1.248563225 4.3448650971 2.757371633 0 -1.6169287306 -2.1059465655 -2.632829969 0 -0.8259117061 5.6526336378 0.6794612494 0 -1.6529431297 -4.6859383531 0.649409448