Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization triflumizole_E CONF161 octanol EM64L-G16RevC.01 19-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2951047/Gau-9744.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951047/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF161/o #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 triflumizole_E CONF161 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.73 1.344 1.3345 1.3363 1.4028 1.4199 1.3932 1.3809 1.3704 1.262 1.3897 1.2948 1.375 1.5079 1.0983 1.0932 1.5192 1.0925 1.0967 1.3998 1.3926 1.5207 1.0943 1.0935 1.3881 1.4978 1.3828 1.0817 1.3833 1.0809 1.3539 1.0755 1.092 1.0906 1.0906 1.0773 1.3848 1.0815 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.7148 125.6398 127.7853 106.5609 122.5233 105.8245 117.2201 116.4849 126.2943 107.9483 111.6058 112.2822 109.8176 108.4901 106.6506 112.728 105.9323 110.5552 109.8399 110.5247 107.0039 121.2909 119.8286 118.756 113.1174 110.4952 107.2084 110.149 109.9086 105.6528 120.4236 119.3878 120.1851 120.9974 119.3371 119.6612 119.5822 120.8241 119.5935 105.3622 122.3857 132.2517 111.2655 111.8494 111.1888 107.3736 107.4846 107.4568 111.6112 123.0002 125.3876 106.6387 106.7306 111.5874 106.9724 112.3451 112.196 119.403 119.8393 120.7577 119.3974 119.7673 120.8351 110.6411 121.7116 127.647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 157.9837 -81.2466 38.4458 -83.0751 156.7764 41.1917 1.252 -179.0281 -177.2011 2.5188 -178.7703 1.0076 -0.0456 179.7322 178.6524 -1.688 -0.0361 179.6235 -177.9896 2.3214 -97.9662 86.1402 0.1007 -179.5491 -0.1313 -179.9474 62.2498 -59.6309 -175.8406 -118.0593 120.0601 3.8503 -58.618 65.3974 -179.938 59.2559 -176.7286 -62.064 177.0983 -58.8862 55.7784 -176.4853 4.1848 -0.5487 -179.8787 176.6182 -2.6257 0.6207 -178.6231 -60.99 59.0942 179.2316 174.8052 -65.1105 55.0268 58.7939 178.8781 -60.9845 0.2125 -179.6108 179.5371 -0.2862 60.869 -179.4233 -58.8538 -118.4626 1.2451 121.8146 -0.3519 179.7183 178.8895 -1.0403 179.8861 0.0657 -0.2884 179.8912 0.1087 179.9111 -179.6379 0.1645 -179.8179 0.0019 0.1113 179.931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2168.4477378796 38 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= 604 RedAO= T EigKep= 1.31D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.36D-07 NBFU= 602 Berny optimization. local minimum Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00365 0.00568 0.00624 0.00806 0.00879 0.01648 0.01731 0.01955 0.02041 0.02172 0.02215 0.02243 0.02274 0.02287 0.02297 0.02303 0.02320 0.02342 0.02407 0.02526 0.02651 0.02877 0.03592 0.04178 0.04811 0.04986 0.05579 0.05602 0.05638 0.05902 0.07470 0.08559 0.08614 0.10601 0.11367 0.11722 0.11850 0.12199 0.14272 0.14626 0.15463 0.15799 0.15994 0.16005 0.16009 0.16018 0.16024 0.16042 0.16145 0.20279 0.21266 0.22124 0.22382 0.23254 0.23610 0.24042 0.24314 0.24876 0.24944 0.25010 0.25014 0.25117 0.25454 0.26111 0.27363 0.28509 0.29533 0.30345 0.30437 0.31455 0.33083 0.33786 0.33880 0.34133 0.34306 0.34433 0.34518 0.34569 0.34702 0.34810 0.35611 0.35808 0.35913 0.36130 0.36181 0.36390 0.36601 0.39941 0.42761 0.43585 0.44122 0.44332 0.45805 0.46665 0.46925 0.47610 0.47882 0.48281 0.49027 0.50239 0.51463 0.53242 0.55823 0.57755 0.58541 0.65288 0.83467 -3.92716607e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33174 2.57559 2.55353 2.56342 2.68556 2.72529 2.65681 2.63309 2.61258 2.40149 2.65176 2.46895 2.62705 2.86047 2.07586 2.06246 2.88395 2.06576 2.07374 2.65779 2.64431 2.88979 2.06990 2.07165 2.63548 2.83965 2.62432 2.04566 2.62254 2.04331 2.57029 2.03276 2.06969 2.06469 2.06720 2.03580 2.62852 2.04616 2.03924 1.97741 2.20223 2.22209 1.85874 2.12072 1.84568 2.05543 2.03210 2.19557 1.88684 1.93781 1.95133 1.91850 1.88862 1.88024 1.97320 1.82982 1.90642 1.92542 1.93733 1.88698 2.12253 2.08854 2.07004 1.97326 1.91790 1.87060 1.92235 1.92172 1.85357 2.10652 2.08821 2.08805 2.11259 2.07451 2.09608 2.08047 2.09988 2.10281 1.84222 2.12328 2.31765 1.93607 1.94073 1.93923 1.88032 1.88333 1.88168 1.94719 2.13516 2.20066 1.85553 1.85238 1.95470 1.85930 1.96769 1.96586 2.08101 2.09729 2.10487 2.08135 2.08623 2.11561 1.93093 2.12032 2.23193 2.98082 -1.19663 0.90375 -1.39269 2.79241 0.77367 -0.00580 3.12243 3.11654 -0.03842 3.12971 -0.01937 0.00409 3.13819 -3.12849 -0.00591 -0.00311 3.11947 -3.07241 0.08393 -1.77464 1.43719 0.00077 -3.12094 0.00196 -3.13781 1.21210 -0.90564 -2.95468 -1.94407 2.22138 0.17234 -1.07909 1.07646 3.08334 0.96346 3.11900 -1.15730 3.05475 -1.07289 0.93399 -3.08806 0.08403 -0.01599 -3.12709 3.09073 -0.05586 0.01727 -3.12932 -1.07994 1.01224 3.10826 3.05015 -1.14085 0.95517 1.01174 3.10392 -1.08324 0.00670 -3.12833 3.11780 -0.01723 1.02538 3.11723 -1.06112 -2.08605 0.00581 2.11064 -0.00920 3.12775 3.13746 -0.00878 -3.13766 0.00170 -0.00263 3.13673 -0.00380 3.13583 -3.13670 0.00292 3.13885 -0.00050 0.00193 -3.13743 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00021 0.00024 0.00025 -0.00012 -0.00013 -0.00014 -0.00029 -0.00021 -0.00045 -0.00037 -0.00011 -0.00012 0.00003 0.00002 0.00008 0.00008 -0.00006 -0.00005 -0.00006 -0.00015 0.00020 0.00020 0.00006 0.00006 -0.00004 -0.00000 0.00033 0.00033 0.00028 0.00042 0.00042 0.00037 -0.00008 -0.00011 -0.00010 -0.00007 -0.00011 -0.00010 -0.00006 -0.00010 -0.00009 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00018 -0.00018 -0.00018 -0.00011 -0.00012 -0.00012 -0.00014 -0.00014 -0.00014 0.00000 0.00000 0.00001 0.00001 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 3.33172 2.57559 2.55353 2.56343 2.68557 2.72528 2.65681 2.63308 2.61258 2.40149 2.65177 2.46895 2.62704 2.86048 2.07584 2.06246 2.88396 2.06576 2.07374 2.65779 2.64431 2.88979 2.06990 2.07164 2.63548 2.83965 2.62432 2.04566 2.62254 2.04331 2.57029 2.03276 2.06969 2.06469 2.06720 2.03580 2.62852 2.04616 2.03924 1.97741 2.20224 2.22207 1.85875 2.12071 1.84568 2.05542 2.03209 2.19558 1.88678 1.93782 1.95131 1.91856 1.88862 1.88025 1.97316 1.82983 1.90644 1.92545 1.93733 1.88698 2.12254 2.08853 2.07004 1.97325 1.91785 1.87063 1.92235 1.92173 1.85359 2.10652 2.08822 2.08804 2.11259 2.07451 2.09607 2.08048 2.09988 2.10281 1.84222 2.12328 2.31765 1.93606 1.94071 1.93924 1.88033 1.88333 1.88169 1.94718 2.13517 2.20066 1.85554 1.85238 1.95470 1.85930 1.96769 1.96585 2.08102 2.09729 2.10486 2.08135 2.08623 2.11560 1.93094 2.12032 2.23193 2.98103 -1.19639 0.90400 -1.39281 2.79228 0.77353 -0.00609 3.12222 3.11608 -0.03879 3.12961 -0.01949 0.00412 3.13821 -3.12841 -0.00583 -0.00317 3.11942 -3.07247 0.08378 -1.77444 1.43740 0.00084 -3.12088 0.00191 -3.13782 1.21242 -0.90531 -2.95440 -1.94365 2.22180 0.17271 -1.07916 1.07634 3.08324 0.96339 3.11889 -1.15740 3.05468 -1.07299 0.93390 -3.08808 0.08400 -0.01601 -3.12712 3.09076 -0.05586 0.01730 -3.12932 -1.08012 1.01206 3.10808 3.05004 -1.14097 0.95505 1.01160 3.10378 -1.08339 0.00671 -3.12833 3.11782 -0.01722 1.02543 3.11728 -1.06106 -2.08601 0.00585 2.11069 -0.00921 3.12774 3.13747 -0.00877 -3.13766 0.00171 -0.00263 3.13674 -0.00379 3.13579 -3.13668 0.00290 3.13885 -0.00051 0.00193 -3.13743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001110 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.820622e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7631 1.3629 1.3513 1.3565 1.4211 1.4422 1.4059 1.3934 1.3825 1.2708 1.4032 1.3065 1.3902 1.5137 1.0985 1.0914 1.5261 1.0932 1.0974 1.4064 1.3993 1.5292 1.0953 1.0963 1.3946 1.5027 1.3887 1.0825 1.3878 1.0813 1.3601 1.0757 1.0952 1.0926 1.0939 1.0773 1.391 1.0828 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.2972 126.1785 127.3163 106.4981 121.5085 105.7496 117.7676 116.4306 125.7968 108.1081 111.0285 111.8028 109.9219 108.2098 107.7297 113.0559 104.8409 109.23 110.3186 111.001 108.1159 121.6118 119.6644 118.6047 113.0597 109.8874 107.1775 110.1424 110.1062 106.2019 120.6946 119.6458 119.6367 121.0425 118.8605 120.0965 119.2024 120.3144 120.4822 105.5517 121.6548 132.7918 110.9285 111.1954 111.1097 107.7345 107.9066 107.8125 111.5658 122.3356 126.0886 106.3142 106.1337 111.9959 106.5298 112.7403 112.6355 119.2333 120.1661 120.6 119.2525 119.5319 121.2155 110.6343 121.4852 127.8804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 170.7884 -68.562 51.7809 -79.7955 159.9933 44.3283 -0.3325 178.9021 178.5643 -2.2011 179.3193 -1.1098 0.2344 179.8052 -179.2494 -0.3385 -0.1781 178.7327 -176.0362 4.8088 -101.6794 82.3452 0.0444 -178.8168 0.1122 -179.7835 69.448 -51.8894 -169.2905 -111.387 127.2755 9.8745 -61.8272 61.6766 176.6625 55.2019 178.7057 -66.3084 175.0241 -61.4721 53.5138 -176.9329 4.8143 -0.9161 -179.1689 177.086 -3.2006 0.9897 -179.2969 -61.8763 57.997 178.0902 174.7607 -65.366 54.7272 57.9684 177.8417 -62.0651 0.384 -179.2403 178.637 -0.9873 58.7499 178.6042 -60.7976 -119.5216 0.3327 120.9309 -0.527 179.2067 179.7631 -0.5032 -179.7745 0.0975 -0.1508 179.7212 -0.2176 179.6697 -179.7198 0.1675 179.8428 -0.0288 0.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0424690594 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.027752 0.000000 5.159266 2.148125 0.000000 6.061163 2.150819 2.146567 0.000000 7.317180 4.637326 6.457823 5.800210 0.000000 8.043556 3.910620 5.732719 4.249834 2.889224 0.000000 5.897934 2.951488 4.181827 2.862802 3.363589 2.267641 0.000000 10.240823 5.651898 7.576255 6.019823 4.188089 2.204884 4.453002 0.000000 6.698950 3.063972 4.793743 3.631120 2.354853 1.393222 1.262001 3.550567 0.000000 6.607730 3.235228 5.092819 4.523507 1.402817 2.467508 2.473710 4.196447 1.507894 0.000000 7.298529 5.397493 7.086936 6.793435 1.419917 4.298139 4.492900 5.477075 3.626599 2.363529 0.000000 4.509893 2.956885 3.642640 2.947990 3.834014 3.579556 1.389695 5.783840 2.325882 2.902461 4.615749 0.000000 6.311725 5.826623 7.162272 7.026128 2.447643 5.120196 4.691787 6.603202 4.188677 3.128802 1.519194 4.428133 0.000000 3.985196 2.351779 2.354583 2.353960 4.811491 4.495475 2.431322 6.641746 3.275543 3.647198 5.451528 1.399783 5.271906 0.000000 3.983247 4.256673 4.757091 4.255302 4.007569 4.391080 2.407422 6.544252 3.168762 3.491709 4.534493 1.392562 3.923908 2.402946 0.000000 2.693712 3.415841 2.703412 3.439274 5.719974 5.814575 3.695727 7.982702 4.528346 4.665857 6.096073 2.419534 5.623364 1.388115 2.772772 0.000000 8.653879 4.608358 6.162574 4.320191 4.179501 1.380921 2.775230 2.244110 2.467816 3.787971 5.598243 4.160260 6.308860 5.047917 4.977066 6.390669 0.000000 6.625082 6.643903 7.901963 7.463883 2.977427 5.272687 4.841402 6.695449 4.493191 3.866889 2.536665 4.668095 1.520727 5.761733 3.866664 6.131852 6.249530 0.000000 9.156454 4.713647 6.720092 5.380839 2.973071 1.370424 3.571743 1.294767 2.481695 2.918039 4.277544 4.799377 5.410669 5.658626 5.544801 6.954213 2.205410 5.652717 0.000000 5.191386 1.344002 1.334524 1.336286 5.304810 4.442739 2.860405 6.369984 3.491762 3.959107 6.078866 2.502058 6.223543 1.497759 3.774419 2.502165 4.895272 6.855315 5.498797 0.000000 2.699893 4.926278 4.943096 4.940892 5.058295 5.730743 3.678156 7.897654 4.448836 4.542549 5.288090 2.415532 4.381183 2.778462 1.382807 2.407280 6.331456 4.394472 6.857978 4.276193 0.000000 1.730025 4.577149 4.086743 4.602136 5.815988 6.323370 4.168115 8.524443 4.992638 5.033281 6.015784 2.779870 5.220895 2.395080 2.389556 1.383337 6.927569 5.530772 7.463523 3.770127 1.384777 0.000000 9.967530 5.591636 7.272984 5.454076 4.776293 2.174992 4.071940 1.374967 3.528717 4.599298 6.168156 5.461016 7.078885 6.324530 6.249529 7.683393 1.353900 7.013494 2.130229 6.051015 7.617947 8.238325 0.000000 7.243083 3.023243 5.068511 4.647878 2.075771 2.752762 3.171385 4.113400 2.145454 1.098309 2.825785 3.662646 3.856633 4.110650 4.447128 5.151733 4.081339 4.787074 2.861379 4.058918 5.421756 5.716271 4.701251 0.000000 5.612630 3.024526 4.581740 4.396460 2.079921 3.367375 2.602613 5.250617 2.124742 1.093241 2.521491 2.461267 2.814155 3.014546 2.929714 3.813370 4.582796 3.724315 3.987328 3.572535 3.744954 4.114726 5.539480 1.757712 0.000000 8.295802 6.362478 8.130330 7.729932 2.015260 4.777443 5.322126 5.573397 4.369452 3.232579 1.092468 5.580978 2.151279 6.494108 5.441871 7.167085 6.023375 2.779930 4.502343 7.091080 6.225155 7.039062 6.398696 3.586086 3.571448 0.000000 7.379413 5.147527 6.849751 6.816324 2.076654 4.701000 4.879559 5.834550 3.984498 2.516371 1.096721 4.924712 2.163117 5.511171 5.024645 6.105401 6.066521 3.483436 4.598406 5.976135 5.667162 6.168889 6.612956 2.590881 2.538754 1.759842 0.000000 5.273991 5.132129 6.256748 6.302153 2.766819 5.085651 4.219813 6.829504 3.935603 2.939305 2.160947 3.687562 1.094332 4.370890 3.185570 4.592357 6.246637 2.157932 5.592301 5.403451 3.480817 4.188578 7.171861 3.697370 2.271333 3.062221 2.499478 0.000000 6.678186 6.606146 7.873149 7.941683 3.355665 6.137788 5.737190 7.515034 5.219635 4.040115 2.118154 5.382268 1.093480 6.094629 4.830913 6.289027 7.361424 2.154252 6.320956 7.042475 5.070883 5.812171 8.081651 4.610051 3.658815 2.457803 2.428944 1.743267 0.000000 4.835786 4.985541 5.725601 4.969772 3.720879 4.221948 2.627397 6.237573 3.189461 3.566519 4.290215 2.141348 3.656263 3.383456 1.081706 3.854367 4.761335 3.222280 5.302879 4.640969 2.136045 3.369852 5.953574 4.628897 3.243578 5.046658 4.990001 3.187668 4.620043 0.000000 2.823928 3.663744 2.362180 3.695944 6.591001 6.616183 4.579240 8.731028 5.370929 5.453919 6.915891 3.403828 6.488108 2.152403 3.853575 1.080899 7.171458 7.110933 7.717105 2.719844 3.381283 2.135135 8.437055 5.782942 4.590902 8.002968 6.794663 5.431223 7.070907 4.935154 0.000000 8.218099 4.622326 5.848270 3.855889 4.773161 2.157437 2.574284 3.301569 2.777887 4.257340 6.160390 3.854880 6.658846 4.700720 4.657821 5.995909 1.075477 6.506445 3.232243 4.609015 5.959479 6.520792 2.224367 4.675863 4.859353 6.683604 6.659574 6.467829 7.740689 4.501862 6.769171 0.000000 7.693967 7.489542 8.878142 8.353821 3.355178 5.713647 5.643870 6.826301 5.149592 4.499030 2.815174 5.638356 2.170211 6.773941 4.894634 7.205167 6.669221 1.092046 5.878753 7.796125 5.470787 6.622431 7.259302 5.327909 4.539980 2.615120 3.801011 3.071637 2.499747 4.163869 8.182401 7.031154 0.000000 6.564204 6.201215 7.475222 6.783018 2.690856 4.477552 4.039351 5.965591 3.773257 3.489255 2.808903 4.031539 2.176370 5.271144 3.280235 5.800870 5.325025 1.090624 4.994197 6.336403 4.072167 5.288798 6.134441 4.510550 3.492936 3.142352 3.823529 2.551719 3.073786 2.462945 6.836151 5.519541 1.758778 0.000000 6.165497 7.167345 8.178009 7.863044 3.972407 6.117665 5.360916 7.664310 5.229716 4.684262 3.483434 4.950442 2.168137 5.970066 3.902587 6.115321 7.017016 1.090567 6.627754 7.214018 4.117152 5.292088 7.874409 5.637777 4.349014 3.781330 4.312576 2.478805 2.511649 3.291855 7.081021 7.142763 1.759983 1.758523 0.000000 9.217448 4.841059 6.942651 5.893709 2.519501 2.155635 4.051290 2.110090 2.817882 2.659777 3.617966 5.096429 4.931453 5.900164 5.768808 7.112521 3.238232 5.369004 1.077287 5.783943 6.999991 7.584334 3.178887 2.403391 3.741273 3.755098 3.809678 5.211908 5.728275 5.550908 7.851759 4.220652 5.523642 4.899176 6.399938 0.000000 2.854765 5.977534 5.997966 5.993678 5.538129 6.471892 4.543273 8.578267 5.240297 5.256954 5.605652 3.391807 4.472022 3.859985 2.137791 3.389515 7.063446 4.248224 7.549387 5.357706 1.081534 2.149227 8.316215 6.197424 4.483784 6.446254 6.078282 3.681947 5.041820 2.456309 4.275369 6.697964 5.277327 4.044560 3.717956 7.657902 0.000000 10.823515 6.466068 8.027255 6.098792 5.825530 3.230260 4.959869 2.147830 4.549982 5.672718 7.211096 6.342126 8.102858 7.177938 7.117065 8.534500 2.186435 7.949118 3.153888 6.846771 8.479537 9.101074 1.078644 5.764116 6.596472 7.391716 7.676627 8.207585 9.110184 6.793897 9.266825 2.736484 8.152886 7.033554 8.785790 4.162636 9.161520 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3083643 0.1708746 0.1265677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.085449 0.000000 5.192906 2.172150 0.000000 6.114251 2.173761 2.170036 0.000000 7.134135 4.728101 6.491130 5.900368 0.000000 8.102289 3.991055 5.855262 4.409014 2.979617 0.000000 5.954684 2.961140 4.228677 2.927391 3.344470 2.292670 0.000000 10.307531 5.809725 7.787892 6.266846 4.307353 2.224003 4.499980 0.000000 6.737523 3.126162 4.878778 3.750460 2.376579 1.405921 1.270812 3.579797 0.000000 6.602228 3.316468 5.163404 4.635325 1.421139 2.482422 2.481238 4.219970 1.513696 0.000000 7.272571 5.477894 7.141369 6.927042 1.442164 4.362945 4.581648 5.487816 3.694331 2.391786 0.000000 4.552735 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6.073797 1.075690 7.067589 3.247782 4.653026 6.057960 6.610699 2.234939 4.659499 4.875194 6.752509 6.643571 6.787596 8.041334 4.589294 6.833515 0.000000 7.053750 7.463302 8.689841 8.450911 3.437666 6.144102 5.849623 7.352480 5.398103 4.566587 2.829366 5.595957 2.175900 6.601463 4.739522 6.843358 7.224653 1.095234 6.295783 7.714541 5.061565 6.143687 7.863561 5.315007 4.517968 2.604938 3.805875 3.078670 2.503332 4.151880 7.773129 7.589461 0.000000 5.823481 6.130605 7.233435 6.853401 2.728257 4.975953 4.262301 6.556435 4.056114 3.533890 2.802463 3.926152 2.177243 5.016218 3.004718 5.332153 5.960406 1.092589 5.470386 6.202848 3.496204 4.675485 6.812513 4.506612 3.389504 3.088346 3.828802 2.553129 3.080323 2.389986 6.333616 6.155225 1.767003 0.000000 5.428429 6.975064 7.807510 7.874445 4.018855 6.552470 5.632338 8.163308 5.494582 4.698754 3.497532 4.965436 2.177175 5.735034 3.938812 5.653943 7.614870 1.093916 7.005850 7.004556 3.811460 4.767318 8.494634 5.540660 4.248305 3.784823 4.332508 2.485685 2.531226 3.656448 6.518084 7.782803 1.770011 1.766815 0.000000 9.209578 5.020378 7.132186 6.121441 2.601906 2.159911 4.064021 2.127365 2.818716 2.653557 3.539215 5.094839 4.929832 5.971865 5.683376 7.161667 3.253983 5.594310 1.077300 5.951242 6.916850 7.559328 3.201918 2.324106 3.728349 3.720822 3.497855 5.138643 5.643885 5.392924 7.927597 4.230615 5.805833 5.221313 6.611124 0.000000 2.874912 6.005159 6.024892 6.043604 5.267102 6.465411 4.568875 8.543109 5.222541 5.189463 5.561057 3.406496 4.547770 3.872011 2.147611 3.401828 7.120308 3.863107 7.489069 5.374445 1.082783 2.154183 8.341494 6.191539 4.496141 6.221621 6.290804 4.039536 5.293338 2.475688 4.293917 6.808988 4.776250 3.373165 3.400880 7.532963 0.000000 10.942138 6.561221 8.207766 6.300295 5.947042 3.249054 5.014277 2.159651 4.583917 5.704406 7.284764 6.411712 8.396077 7.284218 7.161390 8.645424 2.194753 8.566192 3.173504 6.994750 8.536689 9.184546 1.079122 5.726304 6.619071 7.444185 7.512880 8.447741 9.331424 6.802732 9.385338 2.754201 8.813435 7.765180 9.476129 4.186366 9.207505 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021355 0.1687765 0.1248589 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2153.2917182809 38 38 38 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 -0.0425133759 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 627 A 604 A 604 965 627 89 89 2148.0816274931 38 38 38 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 -0.0417604888 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 627 A 604 A 604 965 627 89 89 2153.4169487143 38 38 38 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 -0.0424153007 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 627 A 604 A 604 965 627 89 89 2153.7423853884 38 38 38 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 -0.0425056912 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 627 A 604 A 604 965 627 89 89 2153.3903525844 38 38 38 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 -0.0423643372 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 627 A 604 A 604 965 627 89 89 2152.8819518795 38 38 38 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 -0.0422732805 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 627 A 604 A 604 965 627 89 89 2151.4714038926 38 38 38 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 -0.0421397048 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 627 A 604 A 604 965 627 89 89 2151.8588796277 38 38 38 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 -0.0422205744 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 627 A 604 A 604 965 627 89 89 2151.4531701815 38 38 38 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 -0.0422013650 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 627 A 604 A 604 965 627 89 89 2151.3620014607 38 38 38 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 -0.0422090798 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 627 A 604 A 604 965 627 89 89 2151.3560770009 38 38 38 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 -0.0422079546 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 627 A 604 A 604 965 627 89 89 2151.1851584336 38 38 38 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 -0.0421977044 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 627 A 604 A 604 965 627 89 89 2151.2506577784 38 38 38 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 -0.0422046150 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 627 A 604 A 604 965 627 89 89 2151.2803949692 38 38 38 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 -0.0422083863 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 627 A 604 A 604 965 627 89 89 2151.3041715519 38 38 38 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 -0.0422119281 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 627 A 604 A 604 965 627 89 89 2151.3133575466 38 38 38 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 -0.0422129033 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= 604 RedAO= T EigKep= 1.41D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.03D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69980933805 -1579.89560069666 -0.195791358604 -1580.17493908671 -0.279338390049 -1580.19912834804 -0.024189261337 -1580.21029097008 -0.011162622042 -1580.21075164374 -0.000460673656 -1580.21082079380 -0.000069150057 -1580.21082744349 -0.000006649691 -1580.21082778451 -0.000000341020 -1580.21082785942 -0.000000074911 -1580.21082786449 -0.000000005071 -1580.21082786505 -0.000000000559 -1580.21082786509 -0.000000000040 -1580.21082786508 0.000000000011 -1580.21082786521 -0.000000000134 -1580.21082787 15 1.575516402181e+03 -8.052851905403e+03 2.728721625663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. -1.34107645e+00 1.81358350e+00 4.51962426e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013449362 0.006620737 0.001735072 0.011989201 -0.001013525 0.011459158 -0.012566317 -0.006860499 0.007086709 0.004813253 -0.011928380 -0.011187285 0.008267239 0.000533942 -0.004982927 -0.002183501 0.001025016 0.000885092 -0.002615843 -0.004265508 -0.007142464 0.015279878 -0.004229814 0.001625292 0.000196329 0.002639114 0.005161802 -0.008597404 -0.006879053 0.003642726 0.000728878 0.008525098 0.007853093 -0.000816030 0.001568469 0.000238921 -0.003541692 0.001768876 0.001488504 -0.001461794 0.000667254 -0.000770733 0.002083942 0.003587663 -0.003588633 -0.004319905 -0.002483475 0.002763826 -0.003995145 -0.004127305 -0.009256239 0.000279181 0.001324554 -0.003394417 0.000833804 0.008066345 0.014062605 -0.004299832 0.013201570 -0.003827907 0.000876783 0.004538496 -0.002442432 0.006490363 -0.003375149 -0.000570195 0.003032905 -0.007681520 -0.009934882 0.001656739 -0.000484877 0.000453844 0.000595972 0.000383670 -0.001438803 0.001421647 -0.000090466 -0.001177821 -0.000162236 -0.001896222 0.000373863 -0.000317977 -0.001714142 -0.000403339 0.000069763 0.001560467 0.001442406 0.001344560 0.000046787 0.000408410 0.000356526 -0.001354682 0.000439277 -0.000430304 0.000486698 0.000535242 0.002101253 0.000946352 0.000465707 0.000091687 -0.001947336 -0.000650475 -0.001948288 0.001404598 -0.000523664 -0.001507573 0.000769445 -0.000255474 -0.000642571 0.000989613 -0.000196204 0.000345870 -0.000322810 -0.000377656 0.015279878 0.004926347 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21489473158 -1580.21489585113 -0.000001119545 -1580.21489585724 -0.000000006110 -1580.21489586668 -0.000000009441 -1580.21489586706 -0.000000000384 -1580.21489586718 -0.000000000118 -1580.21489586721 -0.000000000024 -1580.21489586719 0.000000000014 -1580.21489587 8 1.574858902199e+03 -8.018121733345e+03 2.711778723654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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) PT138622.500S Sun Dec 19 03:57:37 2021 -1.26737492e+00 1.73471708e+00 4.79330048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2148959 3.079E-9 5.919E-6 -17.4356297,5.6049636,11.8306661,7.2096268,3.7154413,4.1486961 C01 [X(C15H15Cl1F3N3O1)] -0.6805303 1.9813652 0.6755073 0.000004459 -0.000008928 -0.000007970 0.000003913 0.000001200 0.000008826 -0.000006511 -0.000003498 0.000008409 0.000005836 -0.000007969 0.000000781 -0.000008518 0.000011072 0.000001196 0.000006321 -0.000011480 0.000001201 0.000010020 0.000003969 -0.000006866 0.000002450 -0.000002465 0.000007491 -0.000003064 -0.000000747 0.000010345 0.000002979 -0.000000093 0.000009959 0.000009221 -0.000011875 -0.000008982 0.000000469 -0.000004903 0.000001456 -0.000012532 0.000013927 0.000000476 -0.000003578 -0.000002240 0.000004284 -0.000000174 -0.000009973 -0.000004181 0.000003160 -0.000008973 0.000000895 0.000004390 -0.000000397 0.000007939 -0.000003432 0.000000532 -0.000010727 -0.000002205 0.000010142 0.000006481 0.000002757 0.000013816 -0.000005368 -0.000000981 -0.000007493 -0.000002100 -0.000005013 0.000005522 -0.000006435 0.000002189 0.000006755 0.000010557 -0.000001477 0.000007501 0.000000874 0.000000706 0.000004236 -0.000002296 -0.000003514 0.000003564 -0.000001977 -0.000004554 0.000008972 -0.000001005 -0.000001180 -0.000001190 -0.000005794 -0.000004737 0.000002941 -0.000008742 0.000000973 -0.000002292 -0.000003875 0.000001035 -0.000002508 -0.000002069 0.000003215 -0.000003520 0.000006643 -0.000003751 0.000000669 -0.000006631 -0.000000665 -0.000002070 -0.000002867 -0.000002605 -0.000000673 -0.000008055 0.000001303 0.000004891 0.000004478 -0.000001030 -0.000005304 -0.000006826 0.000004123 -0.000001117 0.000010476 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization triflumizole_E CONF161 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF161 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF161/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7631 1.3629 1.3513 1.3565 1.4211 1.4422 1.4059 1.3934 1.3825 1.2708 1.4032 1.3065 1.3902 1.5137 1.0985 1.0914 1.5261 1.0932 1.0974 1.4064 1.3993 1.5292 1.0953 1.0963 1.3946 1.5027 1.3887 1.0825 1.3878 1.0813 1.3601 1.0757 1.0952 1.0926 1.0939 1.0773 1.391 1.0828 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.2972 126.1785 127.3163 106.4981 121.5085 105.7496 117.7676 116.4306 125.7968 108.1081 111.0285 111.8028 109.9219 108.2098 107.7297 113.0559 104.8409 109.23 110.3186 111.001 108.1159 121.6118 119.6644 118.6047 113.0597 109.8874 107.1775 110.1424 110.1062 106.2019 120.6946 119.6458 119.6367 121.0425 118.8605 120.0965 119.2024 120.3144 120.4822 105.5517 121.6548 132.7918 110.9285 111.1954 111.1097 107.7345 107.9066 107.8125 111.5658 122.3356 126.0886 106.3142 106.1337 111.9959 106.5298 112.7403 112.6355 119.2333 120.1661 120.6 119.2525 119.5319 121.2155 110.6343 121.4852 127.8804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 170.7884 -68.562 51.7809 -79.7955 159.9933 44.3283 -0.3325 178.9021 178.5643 -2.2011 179.3193 -1.1098 0.2344 179.8052 -179.2494 -0.3385 -0.1781 178.7327 -176.0362 4.8088 -101.6794 82.3452 0.0444 -178.8168 0.1122 -179.7835 69.448 -51.8894 -169.2905 -111.387 127.2755 9.8745 -61.8272 61.6766 176.6625 55.2019 178.7057 -66.3084 175.0241 -61.4721 53.5138 -176.9329 4.8143 -0.9161 -179.1689 177.086 -3.2006 0.9897 -179.2969 -61.8763 57.997 178.0902 174.7607 -65.366 54.7272 57.9684 177.8417 -62.0651 0.384 -179.2403 178.637 -0.9873 58.7499 178.6042 -60.7976 -119.5216 0.3327 120.9309 -0.527 179.2067 179.7631 -0.5032 -179.7745 0.0975 -0.1508 179.7212 -0.2176 179.6697 -179.7198 0.1675 179.8428 -0.0288 0.1103 -179.7613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00204 0.00355 0.00411 0.00485 0.00636 0.00729 0.00764 0.01183 0.01534 0.01597 0.01761 0.01873 0.02010 0.02139 0.02237 0.02564 0.02619 0.02710 0.02742 0.03056 0.03403 0.03803 0.04253 0.04472 0.04547 0.04781 0.05156 0.05390 0.05912 0.06105 0.06318 0.07039 0.09258 0.09728 0.09754 0.10605 0.10675 0.10761 0.11241 0.11396 0.11742 0.11904 0.12053 0.12149 0.12454 0.13277 0.13970 0.14129 0.15544 0.15641 0.16863 0.18188 0.18814 0.18931 0.19398 0.20171 0.20687 0.21935 0.22245 0.23178 0.23365 0.23626 0.23797 0.24213 0.24372 0.24952 0.26030 0.27252 0.27792 0.30241 0.30329 0.30777 0.31300 0.32075 0.32342 0.32489 0.32548 0.32799 0.32949 0.33225 0.33720 0.33916 0.34539 0.34930 0.35532 0.35992 0.36145 0.36362 0.36814 0.36983 0.37785 0.38147 0.38897 0.39122 0.39562 0.41817 0.42379 0.44059 0.45361 0.46599 0.46821 0.48621 0.50348 0.51284 0.52512 0.58163 0.77970 Angle between quadratic step and forces= 74.28 degrees. 1 2 0.00047111 0.00000009 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33174 2.57559 2.55353 2.56342 2.68556 2.72529 2.65681 2.63309 2.61258 2.40149 2.65176 2.46895 2.62705 2.86047 2.07586 2.06246 2.88395 2.06576 2.07374 2.65779 2.64431 2.88979 2.06990 2.07165 2.63548 2.83965 2.62432 2.04566 2.62254 2.04331 2.57029 2.03276 2.06969 2.06469 2.06720 2.03580 2.62852 2.04616 2.03924 1.97741 2.20223 2.22209 1.85874 2.12072 1.84568 2.05543 2.03210 2.19557 1.88684 1.93781 1.95133 1.91850 1.88862 1.88024 1.97320 1.82982 1.90642 1.92542 1.93733 1.88698 2.12253 2.08854 2.07004 1.97326 1.91790 1.87060 1.92235 1.92172 1.85357 2.10652 2.08821 2.08805 2.11259 2.07451 2.09608 2.08047 2.09988 2.10281 1.84222 2.12328 2.31765 1.93607 1.94073 1.93923 1.88032 1.88333 1.88168 1.94719 2.13516 2.20066 1.85553 1.85238 1.95470 1.85930 1.96769 1.96586 2.08101 2.09729 2.10487 2.08135 2.08623 2.11561 1.93093 2.12032 2.23193 2.98082 -1.19663 0.90375 -1.39269 2.79241 0.77367 -0.00580 3.12243 3.11654 -0.03842 3.12971 -0.01937 0.00409 3.13819 -3.12849 -0.00591 -0.00311 3.11947 -3.07241 0.08393 -1.77464 1.43719 0.00077 -3.12094 0.00196 -3.13781 1.21210 -0.90564 -2.95468 -1.94407 2.22138 0.17234 -1.07909 1.07646 3.08334 0.96346 3.11900 -1.15730 3.05475 -1.07289 0.93399 -3.08806 0.08403 -0.01599 -3.12709 3.09073 -0.05586 0.01727 -3.12932 -1.07994 1.01224 3.10826 3.05015 -1.14085 0.95517 1.01174 3.10392 -1.08324 0.00670 -3.12833 3.11780 -0.01723 1.02538 3.11723 -1.06112 -2.08605 0.00581 2.11064 -0.00920 3.12775 3.13746 -0.00878 -3.13766 0.00170 -0.00263 3.13673 -0.00380 3.13583 -3.13670 0.00292 3.13885 -0.00050 0.00193 -3.13743 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00004 -0.00001 -0.00005 0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00004 0.00002 0.00003 0.00002 0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00008 0.00001 -0.00003 0.00007 -0.00000 0.00003 -0.00003 0.00002 0.00003 0.00001 -0.00003 -0.00000 0.00006 -0.00004 -0.00001 -0.00003 -0.00005 0.00003 -0.00000 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00025 0.00029 0.00032 -0.00001 -0.00002 -0.00004 -0.00040 -0.00023 -0.00068 -0.00051 -0.00021 -0.00023 0.00003 0.00000 0.00020 0.00018 -0.00004 -0.00006 -0.00016 -0.00035 0.00062 0.00063 0.00003 0.00006 -0.00001 0.00002 0.00037 0.00037 0.00029 0.00056 0.00056 0.00047 0.00002 -0.00005 -0.00002 0.00003 -0.00004 -0.00001 0.00001 -0.00005 -0.00002 -0.00005 -0.00010 -0.00007 -0.00011 0.00006 0.00002 0.00007 0.00002 -0.00009 -0.00009 -0.00009 0.00001 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 0.00002 0.00000 0.00007 0.00005 0.00030 0.00030 0.00030 0.00025 0.00025 0.00025 -0.00003 -0.00002 0.00002 0.00003 -0.00000 0.00003 0.00001 0.00004 -0.00001 -0.00005 0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00003 3.33170 2.57562 2.55355 2.56344 2.68557 2.72525 2.65682 2.63307 2.61258 2.40148 2.65177 2.46896 2.62704 2.86048 2.07584 2.06246 2.88400 2.06576 2.07374 2.65780 2.64430 2.88979 2.06990 2.07163 2.63547 2.83963 2.62433 2.04566 2.62254 2.04330 2.57029 2.03276 2.06969 2.06469 2.06720 2.03580 2.62851 2.04616 2.03924 1.97741 2.20224 2.22207 1.85876 2.12073 1.84568 2.05541 2.03210 2.19559 1.88676 1.93782 1.95130 1.91857 1.88862 1.88027 1.97316 1.82984 1.90646 1.92544 1.93731 1.88698 2.12258 2.08849 2.07003 1.97323 1.91784 1.87063 1.92235 1.92174 1.85360 2.10652 2.08823 2.08804 2.11259 2.07452 2.09606 2.08048 2.09988 2.10281 1.84221 2.12328 2.31766 1.93606 1.94070 1.93924 1.88033 1.88333 1.88170 1.94718 2.13517 2.20066 1.85552 1.85237 1.95472 1.85929 1.96769 1.96586 2.08103 2.09729 2.10486 2.08135 2.08624 2.11559 1.93094 2.12032 2.23192 2.98107 -1.19634 0.90406 -1.39270 2.79239 0.77363 -0.00620 3.12220 3.11586 -0.03893 3.12950 -0.01960 0.00412 3.13819 -3.12829 -0.00573 -0.00314 3.11941 -3.07257 0.08358 -1.77402 1.43783 0.00080 -3.12089 0.00195 -3.13779 1.21247 -0.90527 -2.95439 -1.94351 2.22193 0.17282 -1.07907 1.07641 3.08332 0.96348 3.11897 -1.15731 3.05476 -1.07294 0.93397 -3.08812 0.08392 -0.01605 -3.12720 3.09080 -0.05585 0.01734 -3.12930 -1.08003 1.01215 3.10817 3.05016 -1.14085 0.95517 1.01169 3.10387 -1.08329 0.00672 -3.12833 3.11787 -0.01718 1.02568 3.11753 -1.06082 -2.08580 0.00606 2.11089 -0.00922 3.12773 3.13748 -0.00875 -3.13766 0.00173 -0.00262 3.13677 -0.00381 3.13578 -3.13668 0.00290 3.13886 -0.00053 0.00192 -3.13746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001626 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.765142e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7631 1.3629 1.3513 1.3565 1.4211 1.4422 1.4059 1.3934 1.3825 1.2708 1.4032 1.3065 1.3902 1.5137 1.0985 1.0914 1.5261 1.0932 1.0974 1.4064 1.3993 1.5292 1.0953 1.0963 1.3946 1.5027 1.3887 1.0825 1.3878 1.0813 1.3601 1.0757 1.0952 1.0926 1.0939 1.0773 1.391 1.0828 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.2972 126.1785 127.3163 106.4981 121.5085 105.7496 117.7676 116.4306 125.7968 108.1081 111.0285 111.8028 109.9219 108.2098 107.7297 113.0559 104.8409 109.23 110.3186 111.001 108.1159 121.6118 119.6644 118.6047 113.0597 109.8874 107.1775 110.1424 110.1062 106.2019 120.6946 119.6458 119.6367 121.0425 118.8605 120.0965 119.2024 120.3144 120.4822 105.5517 121.6548 132.7918 110.9285 111.1954 111.1097 107.7345 107.9066 107.8125 111.5658 122.3356 126.0886 106.3142 106.1337 111.9959 106.5298 112.7403 112.6355 119.2333 120.1661 120.6 119.2525 119.5319 121.2155 110.6343 121.4852 127.8804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 170.7884 -68.562 51.7809 -79.7955 159.9933 44.3283 -0.3325 178.9021 178.5643 -2.2011 179.3193 -1.1098 0.2344 179.8052 -179.2494 -0.3385 -0.1781 178.7327 -176.0362 4.8088 -101.6794 82.3452 0.0444 -178.8168 0.1122 -179.7835 69.448 -51.8894 -169.2905 -111.387 127.2755 9.8745 -61.8272 61.6766 176.6625 55.2019 178.7057 -66.3084 175.0241 -61.4721 53.5138 -176.9329 4.8143 -0.9161 -179.1689 177.086 -3.2006 0.9897 -179.2969 -61.8763 57.997 178.0902 174.7607 -65.366 54.7272 57.9684 177.8417 -62.0651 0.384 -179.2403 178.637 -0.9873 58.7499 178.6042 -60.7976 -119.5216 0.3327 120.9309 -0.527 179.2067 179.7631 -0.5032 -179.7745 0.0975 -0.1508 179.7212 -0.2176 179.6697 -179.7198 0.1675 179.8428 -0.0288 0.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2151.3133575466 38 38 38 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 -0.0422129033 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.085449 0.000000 5.192906 2.172150 0.000000 6.114251 2.173761 2.170036 0.000000 7.134135 4.728101 6.491130 5.900368 0.000000 8.102289 3.991055 5.855262 4.409014 2.979617 0.000000 5.954684 2.961140 4.228677 2.927391 3.344470 2.292670 0.000000 10.307531 5.809725 7.787892 6.266846 4.307353 2.224003 4.499980 0.000000 6.737523 3.126162 4.878778 3.750460 2.376579 1.405921 1.270812 3.579797 0.000000 6.602228 3.316468 5.163404 4.635325 1.421139 2.482422 2.481238 4.219970 1.513696 0.000000 7.272571 5.477894 7.141369 6.927042 1.442164 4.362945 4.581648 5.487816 3.694331 2.391786 0.000000 4.552735 2.970894 3.673569 2.994840 3.732994 3.608266 1.403249 5.831246 2.334100 2.891523 4.667996 0.000000 6.170595 5.743587 7.024146 7.101953 2.476442 5.328124 4.894973 6.775303 4.351196 3.129855 1.526121 4.538475 0.000000 4.022060 2.376938 2.377770 2.380582 4.753445 4.560043 2.452782 6.748751 3.316578 3.673090 5.501702 1.406441 5.250848 0.000000 4.021553 4.277403 4.789492 4.306583 3.801290 4.387694 2.422974 6.531502 3.149393 3.438630 4.549145 1.399311 4.089059 2.412593 0.000000 2.725010 3.446919 2.714886 3.459058 5.613878 5.874786 3.724659 8.079182 4.564399 4.677496 6.114976 2.434254 5.524824 1.394635 2.788508 0.000000 8.760381 4.661788 6.286077 4.468381 4.281688 1.393370 2.820492 2.261687 2.496170 3.817523 5.698201 4.220172 6.603522 5.128460 5.026126 6.477152 0.000000 6.028376 6.552884 7.661820 7.530140 3.035302 5.686054 5.075816 7.166599 4.746619 3.906963 2.548678 4.658416 1.529211 5.580724 3.800636 5.764646 6.791063 0.000000 9.195246 4.866014 6.904683 5.605607 3.078139 1.382520 3.603984 1.306510 2.498918 2.929372 4.272520 4.826434 5.531715 5.745632 5.508092 7.026698 2.224175 6.023798 0.000000 5.225061 1.362946 1.351269 1.356503 5.340485 4.549652 2.889289 6.552861 3.566681 4.027485 6.152536 2.515330 6.171277 1.502679 3.791281 2.505132 4.997170 6.733270 5.662210 0.000000 2.731442 4.954214 4.971043 4.986792 4.826764 5.736469 3.700832 7.892564 4.439194 4.490569 5.267385 2.427103 4.428628 2.789236 1.388732 2.421060 6.391206 4.056762 6.827836 4.291718 0.000000 1.763080 4.604980 4.102510 4.631057 5.630583 6.352925 4.191688 8.565553 5.001994 5.006149 5.998723 2.789677 5.142352 2.399908 2.397925 1.387786 6.999852 5.078999 7.479062 3.776244 1.390952 0.000000 10.067842 5.694495 7.447777 5.656730 4.896103 2.192644 4.121281 1.390173 3.560364 4.629935 6.236860 5.521218 7.345804 6.424279 6.277848 7.783462 1.360141 7.578821 2.150708 6.197838 7.657423 8.306290 0.000000 7.349797 3.245610 5.291652 4.876278 2.084871 2.714002 3.215942 4.058253 2.152004 1.098495 2.739447 3.731646 3.706606 4.258912 4.455504 5.292815 4.058185 4.731992 2.795677 4.266660 5.448335 5.797938 4.663737 0.000000 5.624939 2.984329 4.541099 4.407601 2.088769 3.373125 2.604166 5.265008 2.124847 1.091406 2.620223 2.452587 2.816940 2.992413 2.940172 3.794653 4.604148 3.664873 3.990217 3.538459 3.749715 4.102572 5.560663 1.768631 0.000000 8.152027 6.476138 8.191747 7.848417 2.020499 4.819073 5.337150 5.590713 4.393328 3.260371 1.093152 5.541699 2.163935 6.487433 5.310887 7.115854 6.085605 2.767266 4.508842 7.156836 6.054612 6.910608 6.448788 3.554111 3.653717 0.000000 7.663683 5.285924 7.035437 6.992389 2.080040 4.606864 4.972319 5.592121 3.996140 2.537464 1.097378 5.091017 2.175703 5.718106 5.203580 6.351626 5.993591 3.499087 4.369048 6.149901 5.887245 6.416563 6.456608 2.438873 2.741654 1.773480 0.000000 5.289015 4.947225 6.052870 6.335945 2.755677 5.248280 4.451129 6.934554 4.081423 2.887719 2.160116 3.879803 1.095342 4.375618 3.548840 4.549802 6.505184 2.166070 5.647469 5.301143 3.756480 4.254471 7.384926 3.476488 2.219159 3.068194 2.521087 0.000000 6.673959 6.503087 7.735050 8.009916 3.385768 6.290654 5.941992 7.599884 5.356709 4.030586 2.125807 5.540923 1.096267 6.123102 5.089558 6.271293 7.603084 2.166303 6.363424 6.995854 5.261142 5.859368 8.277460 4.416693 3.690813 2.501114 2.429458 1.752618 0.000000 4.877997 4.994317 5.756987 5.023934 3.466000 4.179769 2.631022 6.164941 3.137058 3.478357 4.291903 2.142943 3.948113 3.391094 1.082515 3.871003 4.786105 3.373719 5.204935 4.655641 2.146653 3.382407 5.941895 4.566791 3.255592 4.869226 5.112102 3.697231 4.993128 0.000000 2.862793 3.687020 2.353055 3.692487 6.504311 6.681394 4.602257 8.846542 5.409735 5.473493 6.929862 3.414418 6.326199 2.153239 3.869766 1.081271 7.256233 6.682932 7.807835 2.709294 3.400116 2.148834 8.545421 5.946489 4.561337 7.967704 7.045590 5.290815 6.976145 4.952267 0.000000 8.346681 4.607194 5.915037 3.927679 4.853914 2.161427 2.612345 3.321159 2.796484 4.279619 6.283915 3.919657 6.995435 4.759883 4.745449 6.073797 1.075690 7.067589 3.247782 4.653026 6.057960 6.610699 2.234939 4.659499 4.875194 6.752509 6.643571 6.787596 8.041334 4.589294 6.833515 0.000000 7.053750 7.463302 8.689841 8.450911 3.437666 6.144102 5.849623 7.352480 5.398103 4.566587 2.829366 5.595957 2.175900 6.601463 4.739522 6.843358 7.224653 1.095234 6.295783 7.714541 5.061565 6.143687 7.863561 5.315007 4.517968 2.604938 3.805875 3.078670 2.503332 4.151880 7.773129 7.589461 0.000000 5.823481 6.130605 7.233435 6.853401 2.728257 4.975953 4.262301 6.556435 4.056114 3.533890 2.802463 3.926152 2.177243 5.016218 3.004718 5.332153 5.960406 1.092589 5.470386 6.202848 3.496204 4.675485 6.812513 4.506612 3.389504 3.088346 3.828802 2.553129 3.080323 2.389986 6.333616 6.155225 1.767003 0.000000 5.428429 6.975064 7.807510 7.874445 4.018855 6.552470 5.632338 8.163308 5.494582 4.698754 3.497532 4.965436 2.177175 5.735034 3.938812 5.653943 7.614870 1.093916 7.005850 7.004556 3.811460 4.767318 8.494634 5.540660 4.248305 3.784823 4.332508 2.485685 2.531226 3.656448 6.518084 7.782803 1.770011 1.766815 0.000000 9.209578 5.020378 7.132186 6.121441 2.601906 2.159911 4.064021 2.127365 2.818716 2.653557 3.539215 5.094839 4.929832 5.971865 5.683376 7.161667 3.253983 5.594310 1.077300 5.951242 6.916850 7.559328 3.201918 2.324106 3.728349 3.720822 3.497855 5.138643 5.643885 5.392924 7.927597 4.230615 5.805833 5.221313 6.611124 0.000000 2.874912 6.005159 6.024892 6.043604 5.267102 6.465411 4.568875 8.543109 5.222541 5.189463 5.561057 3.406496 4.547770 3.872011 2.147611 3.401828 7.120308 3.863107 7.489069 5.374445 1.082783 2.154183 8.341494 6.191539 4.496141 6.221621 6.290804 4.039536 5.293338 2.475688 4.293917 6.808988 4.776250 3.373165 3.400880 7.532963 0.000000 10.942138 6.561221 8.207766 6.300295 5.947042 3.249054 5.014277 2.159651 4.583917 5.704406 7.284764 6.411712 8.396077 7.284218 7.161390 8.645424 2.194753 8.566192 3.173504 6.994750 8.536689 9.184546 1.079122 5.726304 6.619071 7.444185 7.512880 8.447741 9.331424 6.802732 9.385338 2.754201 8.813435 7.765180 9.476129 4.186366 9.207505 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021355 0.1687765 0.1248589 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= 604 RedAO= T EigKep= 1.41D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.03D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21489586719 -1580.21489587 1 1.574858902572e+03 -8.018121732871e+03 2.711778722807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11766 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= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.06D+02 6.98D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.71D+01 1.40D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.09D-01 5.80D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.89D-03 4.01D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 7.79D-06 2.22D-04. 104 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.61D-08 1.10D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.36D-11 4.53D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.39D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.43D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.918 -14.781 258.893 1.601 -3.771 225.619 410.161 -9.832 288.624 -1.082 -6.947 261.716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94285.500S Sun Dec 19 05:36:05 2021 -1.26737481e+00 1.73471752e+00 4.79330560e-01 3.91917778e+02 -1.47808954e+01 2.58893241e+02 1.60067606e+00 -3.77149770e+00 2.25619093e+02 -6.8920 -4.7811 -0.0004 -0.0003 0.0010 7.4642 23.0295 25.5564 30.8374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8093 25.4060 30.3582 37.9650 47.4005 48.8150 63.6718 93.7834 117.5335 123.4528 136.1885 151.6343 178.2963 201.8671 224.3315 235.9391 263.0909 269.4575 289.7256 316.6698 346.2234 358.1245 373.6575 386.3027 441.6226 476.2373 491.1742 498.7689 520.4955 549.0152 590.0797 613.0997 615.0817 655.1047 657.4997 662.9809 686.4493 731.5245 754.5009 763.6089 781.3401 798.9656 828.0481 852.1355 863.2485 871.4060 891.3001 900.1679 908.7553 914.2969 962.8626 984.5435 995.6157 1025.2308 1034.5259 1050.3941 1057.7457 1071.7940 1084.2175 1087.4102 1111.8634 1118.7276 1121.5000 1145.5836 1165.9513 1177.2340 1230.1703 1253.9387 1267.5207 1284.1506 1292.2633 1302.5771 1309.4177 1321.9639 1334.4661 1338.0441 1373.3372 1402.8825 1412.5310 1424.6442 1437.4142 1438.7944 1477.1003 1481.8330 1492.9034 1498.3281 1500.4168 1509.5497 1529.2056 1562.5346 1599.0979 1634.1430 1725.4483 3004.0225 3007.5606 3020.9515 3025.2889 3049.4142 3077.8121 3082.6837 3089.3130 3101.5670 3195.0606 3207.5289 3217.1149 3244.9910 3268.4504 3291.8677 4.9888 5.9651 3.8438 9.1587 11.9257 4.8682 4.3627 3.4210 6.6197 4.5424 6.9834 9.6333 2.4268 3.7517 2.6190 2.2897 5.7020 4.5205 6.8449 4.2845 13.6796 8.6452 3.8942 2.1637 4.8870 7.2381 4.7087 3.2763 5.7702 3.7811 6.4154 6.3043 4.0530 5.0878 3.4216 6.2298 9.8563 3.7794 1.2844 5.0671 1.8205 2.4760 1.5138 2.8525 2.3060 3.2072 1.3878 1.4666 1.6496 6.2167 1.9917 1.3457 4.3042 2.2301 2.3275 10.2670 5.3431 1.6017 8.1052 3.8022 2.0203 1.8117 2.4828 3.0728 1.4804 1.9914 3.2874 1.3155 4.4548 1.2853 1.2183 1.3799 1.1991 8.3915 5.8027 2.2956 1.3458 1.2999 1.2637 3.1611 2.1895 2.3262 1.0607 1.0502 1.0811 1.1046 2.9060 2.9303 1.0839 4.7180 8.0708 6.3387 10.9543 1.0683 1.0649 1.0429 1.0577 1.1005 1.1010 1.1002 1.0942 1.0995 1.0898 1.0960 1.0927 1.0959 1.0992 1.1041 0.0015 0.0023 0.0021 0.0078 0.0158 0.0068 0.0104 0.0177 0.0539 0.0408 0.0763 0.1305 0.0455 0.0901 0.0777 0.0751 0.2325 0.1934 0.3385 0.2531 0.9661 0.6533 0.3203 0.1902 0.5616 0.9672 0.6693 0.4802 0.9210 0.6715 1.3161 1.3962 0.9034 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0.0412033 0.0212081 0.1510929 0.1189634 0.0008103 -0.0461114 0.0100688 0.1957995 -0.0484633 -0.0259817 -0.0535604 0.1638666 -0.0967896 -0.1711002 0.0413907 -0.1309659 -0.03838 0.0563559 -0.0036923 0.0297506 0.0458781 0.0986311 0.0056757 0.0049256 -0.0076928 -0.0269814 -0.1320158 -0.0191374 -0.1004553 -0.1003434 -0.1163856 0.1498004 -0.034272 0.1259887 -0.004376 0.0477495 -0.0120957 0.0444787 0.0501367 0.1382294 0.0072357 0.0016945 0.0121479 0.1522349 -0.06181 0.0181241 -0.0554632 0.1258972 0.1144242 0.0390816 -0.0015319 0.0459254 0.0281591 0.0611896 0.0166201 0.0538725 0.1458923 0.0947216 0.0662178 0.0318044 0.0453451 0.1010058 -0.1074314 0.0156799 -0.103383 0.0930904 370.8892063|-50.5802693|280.2547803|-3.5765804|1.0143461|225.2861247 0.000004463 -0.000008928 -0.000007971 0.000003924 0.000001200 0.000008837 -0.000006523 -0.000003503 0.000008417 0.000005839 -0.000007974 0.000000776 -0.000008524 0.000011067 0.000001198 0.000006279 -0.000011481 0.000001184 0.000010035 0.000003942 -0.000006894 0.000002445 -0.000002459 0.000007495 -0.000002964 -0.000000732 0.000010402 0.000002972 -0.000000106 0.000009948 0.000009220 -0.000011866 -0.000008979 0.000000403 -0.000004865 0.000001473 -0.000012527 0.000013921 0.000000482 -0.000003590 -0.000002235 0.000004295 -0.000000163 -0.000009968 -0.000004198 0.000003160 -0.000008984 0.000000900 0.000004393 -0.000000397 0.000007944 -0.000003432 0.000000530 -0.000010726 -0.000002213 0.000010139 0.000006475 0.000002763 0.000013812 -0.000005379 -0.000000965 -0.000007503 -0.000002107 -0.000005020 0.000005527 -0.000006436 0.000002176 0.000006756 0.000010552 -0.000001481 0.000007505 0.000000868 0.000000711 0.000004236 -0.000002299 -0.000003516 0.000003563 -0.000001977 -0.000004554 0.000008974 -0.000001008 -0.000001180 -0.000001189 -0.000005795 -0.000004737 0.000002941 -0.000008744 0.000000976 -0.000002292 -0.000003876 0.000001037 -0.000002507 -0.000002070 0.000003217 -0.000003520 0.000006644 -0.000003749 0.000000670 -0.000006632 -0.000000665 -0.000002071 -0.000002868 -0.000002608 -0.000000671 -0.000008055 0.000001305 0.000004886 0.000004472 -0.000001030 -0.000005303 -0.000006826 0.000004124 -0.000001116 0.000010477 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 19-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF16 #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 triflumizole_E CONF161 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2151.3133575466 38 38 38 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 -0.0422129033 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.085449 0.000000 5.192906 2.172150 0.000000 6.114251 2.173761 2.170036 0.000000 7.134135 4.728101 6.491130 5.900368 0.000000 8.102289 3.991055 5.855262 4.409014 2.979617 0.000000 5.954684 2.961140 4.228677 2.927391 3.344470 2.292670 0.000000 10.307531 5.809725 7.787892 6.266846 4.307353 2.224003 4.499980 0.000000 6.737523 3.126162 4.878778 3.750460 2.376579 1.405921 1.270812 3.579797 0.000000 6.602228 3.316468 5.163404 4.635325 1.421139 2.482422 2.481238 4.219970 1.513696 0.000000 7.272571 5.477894 7.141369 6.927042 1.442164 4.362945 4.581648 5.487816 3.694331 2.391786 0.000000 4.552735 2.970894 3.673569 2.994840 3.732994 3.608266 1.403249 5.831246 2.334100 2.891523 4.667996 0.000000 6.170595 5.743587 7.024146 7.101953 2.476442 5.328124 4.894973 6.775303 4.351196 3.129855 1.526121 4.538475 0.000000 4.022060 2.376938 2.377770 2.380582 4.753445 4.560043 2.452782 6.748751 3.316578 3.673090 5.501702 1.406441 5.250848 0.000000 4.021553 4.277403 4.789492 4.306583 3.801290 4.387694 2.422974 6.531502 3.149393 3.438630 4.549145 1.399311 4.089059 2.412593 0.000000 2.725010 3.446919 2.714886 3.459058 5.613878 5.874786 3.724659 8.079182 4.564399 4.677496 6.114976 2.434254 5.524824 1.394635 2.788508 0.000000 8.760381 4.661788 6.286077 4.468381 4.281688 1.393370 2.820492 2.261687 2.496170 3.817523 5.698201 4.220172 6.603522 5.128460 5.026126 6.477152 0.000000 6.028376 6.552884 7.661820 7.530140 3.035302 5.686054 5.075816 7.166599 4.746619 3.906963 2.548678 4.658416 1.529211 5.580724 3.800636 5.764646 6.791063 0.000000 9.195246 4.866014 6.904683 5.605607 3.078139 1.382520 3.603984 1.306510 2.498918 2.929372 4.272520 4.826434 5.531715 5.745632 5.508092 7.026698 2.224175 6.023798 0.000000 5.225061 1.362946 1.351269 1.356503 5.340485 4.549652 2.889289 6.552861 3.566681 4.027485 6.152536 2.515330 6.171277 1.502679 3.791281 2.505132 4.997170 6.733270 5.662210 0.000000 2.731442 4.954214 4.971043 4.986792 4.826764 5.736469 3.700832 7.892564 4.439194 4.490569 5.267385 2.427103 4.428628 2.789236 1.388732 2.421060 6.391206 4.056762 6.827836 4.291718 0.000000 1.763080 4.604980 4.102510 4.631057 5.630583 6.352925 4.191688 8.565553 5.001994 5.006149 5.998723 2.789677 5.142352 2.399908 2.397925 1.387786 6.999852 5.078999 7.479062 3.776244 1.390952 0.000000 10.067842 5.694495 7.447777 5.656730 4.896103 2.192644 4.121281 1.390173 3.560364 4.629935 6.236860 5.521218 7.345804 6.424279 6.277848 7.783462 1.360141 7.578821 2.150708 6.197838 7.657423 8.306290 0.000000 7.349797 3.245610 5.291652 4.876278 2.084871 2.714002 3.215942 4.058253 2.152004 1.098495 2.739447 3.731646 3.706606 4.258912 4.455504 5.292815 4.058185 4.731992 2.795677 4.266660 5.448335 5.797938 4.663737 0.000000 5.624939 2.984329 4.541099 4.407601 2.088769 3.373125 2.604166 5.265008 2.124847 1.091406 2.620223 2.452587 2.816940 2.992413 2.940172 3.794653 4.604148 3.664873 3.990217 3.538459 3.749715 4.102572 5.560663 1.768631 0.000000 8.152027 6.476138 8.191747 7.848417 2.020499 4.819073 5.337150 5.590713 4.393328 3.260371 1.093152 5.541699 2.163935 6.487433 5.310887 7.115854 6.085605 2.767266 4.508842 7.156836 6.054612 6.910608 6.448788 3.554111 3.653717 0.000000 7.663683 5.285924 7.035437 6.992389 2.080040 4.606864 4.972319 5.592121 3.996140 2.537464 1.097378 5.091017 2.175703 5.718106 5.203580 6.351626 5.993591 3.499087 4.369048 6.149901 5.887245 6.416563 6.456608 2.438873 2.741654 1.773480 0.000000 5.289015 4.947225 6.052870 6.335945 2.755677 5.248280 4.451129 6.934554 4.081423 2.887719 2.160116 3.879803 1.095342 4.375618 3.548840 4.549802 6.505184 2.166070 5.647469 5.301143 3.756480 4.254471 7.384926 3.476488 2.219159 3.068194 2.521087 0.000000 6.673959 6.503087 7.735050 8.009916 3.385768 6.290654 5.941992 7.599884 5.356709 4.030586 2.125807 5.540923 1.096267 6.123102 5.089558 6.271293 7.603084 2.166303 6.363424 6.995854 5.261142 5.859368 8.277460 4.416693 3.690813 2.501114 2.429458 1.752618 0.000000 4.877997 4.994317 5.756987 5.023934 3.466000 4.179769 2.631022 6.164941 3.137058 3.478357 4.291903 2.142943 3.948113 3.391094 1.082515 3.871003 4.786105 3.373719 5.204935 4.655641 2.146653 3.382407 5.941895 4.566791 3.255592 4.869226 5.112102 3.697231 4.993128 0.000000 2.862793 3.687020 2.353055 3.692487 6.504311 6.681394 4.602257 8.846542 5.409735 5.473493 6.929862 3.414418 6.326199 2.153239 3.869766 1.081271 7.256233 6.682932 7.807835 2.709294 3.400116 2.148834 8.545421 5.946489 4.561337 7.967704 7.045590 5.290815 6.976145 4.952267 0.000000 8.346681 4.607194 5.915037 3.927679 4.853914 2.161427 2.612345 3.321159 2.796484 4.279619 6.283915 3.919657 6.995435 4.759883 4.745449 6.073797 1.075690 7.067589 3.247782 4.653026 6.057960 6.610699 2.234939 4.659499 4.875194 6.752509 6.643571 6.787596 8.041334 4.589294 6.833515 0.000000 7.053750 7.463302 8.689841 8.450911 3.437666 6.144102 5.849623 7.352480 5.398103 4.566587 2.829366 5.595957 2.175900 6.601463 4.739522 6.843358 7.224653 1.095234 6.295783 7.714541 5.061565 6.143687 7.863561 5.315007 4.517968 2.604938 3.805875 3.078670 2.503332 4.151880 7.773129 7.589461 0.000000 5.823481 6.130605 7.233435 6.853401 2.728257 4.975953 4.262301 6.556435 4.056114 3.533890 2.802463 3.926152 2.177243 5.016218 3.004718 5.332153 5.960406 1.092589 5.470386 6.202848 3.496204 4.675485 6.812513 4.506612 3.389504 3.088346 3.828802 2.553129 3.080323 2.389986 6.333616 6.155225 1.767003 0.000000 5.428429 6.975064 7.807510 7.874445 4.018855 6.552470 5.632338 8.163308 5.494582 4.698754 3.497532 4.965436 2.177175 5.735034 3.938812 5.653943 7.614870 1.093916 7.005850 7.004556 3.811460 4.767318 8.494634 5.540660 4.248305 3.784823 4.332508 2.485685 2.531226 3.656448 6.518084 7.782803 1.770011 1.766815 0.000000 9.209578 5.020378 7.132186 6.121441 2.601906 2.159911 4.064021 2.127365 2.818716 2.653557 3.539215 5.094839 4.929832 5.971865 5.683376 7.161667 3.253983 5.594310 1.077300 5.951242 6.916850 7.559328 3.201918 2.324106 3.728349 3.720822 3.497855 5.138643 5.643885 5.392924 7.927597 4.230615 5.805833 5.221313 6.611124 0.000000 2.874912 6.005159 6.024892 6.043604 5.267102 6.465411 4.568875 8.543109 5.222541 5.189463 5.561057 3.406496 4.547770 3.872011 2.147611 3.401828 7.120308 3.863107 7.489069 5.374445 1.082783 2.154183 8.341494 6.191539 4.496141 6.221621 6.290804 4.039536 5.293338 2.475688 4.293917 6.808988 4.776250 3.373165 3.400880 7.532963 0.000000 10.942138 6.561221 8.207766 6.300295 5.947042 3.249054 5.014277 2.159651 4.583917 5.704406 7.284764 6.411712 8.396077 7.284218 7.161390 8.645424 2.194753 8.566192 3.173504 6.994750 8.536689 9.184546 1.079122 5.726304 6.619071 7.444185 7.512880 8.447741 9.331424 6.802732 9.385338 2.754201 8.813435 7.765180 9.476129 4.186366 9.207505 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021355 0.1687765 0.1248589 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= 604 RedAO= T EigKep= 1.41D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.03D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21489586715 -1580.21489587 1 1.574858901894e+03 -8.018121732692e+03 2.711778723305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. PT898.200S Sun Dec 19 05:37:08 2021 GINC-BELVIS22 PAULAPLA 19-Dec-2021 0 Wavefunction triflumizole_E CONF161 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2148959 RMSD=5.454e-09 Dipole=-0.6805305,1.9813648,0.6755066 Quadrupole=-17.4356339,5.604965,11.8306689,7.2096275,3.7154405,4.1486982 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5770868365 2.1532170428 -0.3463521812 0 -0.5441364923 -2.0109300495 1.5051003928 0 -2.6602790813 -2.4110128575 1.2220622277 0 -1.2377650923 -2.968525057 -0.3189409334 0 2.4632784492 1.529175536 0.6230322941 0 2.79622862 -1.2008865252 -0.5232766509 0 0.583527439 -0.759739459 -0.9303142415 0 4.9252085639 -1.8394634938 -0.4467616681 0 1.6043158823 -0.5237559851 -0.2111026666 0 1.6537672682 0.4154152001 0.9749783649 0 2.4182961453 2.5959877301 1.5924260254 0 -0.6226769415 -0.0680920149 -0.7411011769 0 1.1737115704 3.4695781923 1.4624480085 0 -1.7063720086 -0.6491097094 -0.058385866 0 -0.791822772 1.1981901245 -1.3120563598 0 -2.9179361566 0.0307647319 0.0636393887 0 2.9728745044 -2.1231158018 -1.5527280264 0 1.0807694821 4.1827610162 0.1129226371 0 4.0211439885 -1.0746409032 0.1052180361 0 -1.5447602093 -1.9999227389 0.5797610094 0 -1.9945763448 1.8822607152 -1.193700185 0 -3.0479729454 1.2900229307 -0.5049630468 0 4.2778096341 -2.5005317156 -1.4842797993 0 2.0623531627 -0.1079889133 1.8500771084 0 0.632380161 0.7162735117 1.2146046631 0 3.3181573665 3.1863970741 1.4009890039 0 2.4970648189 2.1712513322 2.6012044392 0 0.2755351171 2.8662461837 1.6328713118 0 1.207489198 4.2042589108 2.2754089813 0 0.0359206499 1.6443361803 -1.8483700687 0 -3.7431376905 -0.4165763615 0.6003660025 0 2.1632013301 -2.4067755738 -2.2016317724 0 1.9283066966 4.8615721409 -0.030026527 0 1.0843000979 3.4674572769 -0.7129575775 0 0.1619935478 4.7721358788 0.0412296656 0 4.1774547764 -0.403504242 0.9332983425 0 -2.1057365863 2.8669242055 -1.630163217 0 4.7969689905 -3.2074210462 -2.1129963027 Gaussian 16 19-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF16 #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 triflumizole_E CONF161 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2151.3133575466 38 38 38 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 -0.0422129033 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.085449 0.000000 5.192906 2.172150 0.000000 6.114251 2.173761 2.170036 0.000000 7.134135 4.728101 6.491130 5.900368 0.000000 8.102289 3.991055 5.855262 4.409014 2.979617 0.000000 5.954684 2.961140 4.228677 2.927391 3.344470 2.292670 0.000000 10.307531 5.809725 7.787892 6.266846 4.307353 2.224003 4.499980 0.000000 6.737523 3.126162 4.878778 3.750460 2.376579 1.405921 1.270812 3.579797 0.000000 6.602228 3.316468 5.163404 4.635325 1.421139 2.482422 2.481238 4.219970 1.513696 0.000000 7.272571 5.477894 7.141369 6.927042 1.442164 4.362945 4.581648 5.487816 3.694331 2.391786 0.000000 4.552735 2.970894 3.673569 2.994840 3.732994 3.608266 1.403249 5.831246 2.334100 2.891523 4.667996 0.000000 6.170595 5.743587 7.024146 7.101953 2.476442 5.328124 4.894973 6.775303 4.351196 3.129855 1.526121 4.538475 0.000000 4.022060 2.376938 2.377770 2.380582 4.753445 4.560043 2.452782 6.748751 3.316578 3.673090 5.501702 1.406441 5.250848 0.000000 4.021553 4.277403 4.789492 4.306583 3.801290 4.387694 2.422974 6.531502 3.149393 3.438630 4.549145 1.399311 4.089059 2.412593 0.000000 2.725010 3.446919 2.714886 3.459058 5.613878 5.874786 3.724659 8.079182 4.564399 4.677496 6.114976 2.434254 5.524824 1.394635 2.788508 0.000000 8.760381 4.661788 6.286077 4.468381 4.281688 1.393370 2.820492 2.261687 2.496170 3.817523 5.698201 4.220172 6.603522 5.128460 5.026126 6.477152 0.000000 6.028376 6.552884 7.661820 7.530140 3.035302 5.686054 5.075816 7.166599 4.746619 3.906963 2.548678 4.658416 1.529211 5.580724 3.800636 5.764646 6.791063 0.000000 9.195246 4.866014 6.904683 5.605607 3.078139 1.382520 3.603984 1.306510 2.498918 2.929372 4.272520 4.826434 5.531715 5.745632 5.508092 7.026698 2.224175 6.023798 0.000000 5.225061 1.362946 1.351269 1.356503 5.340485 4.549652 2.889289 6.552861 3.566681 4.027485 6.152536 2.515330 6.171277 1.502679 3.791281 2.505132 4.997170 6.733270 5.662210 0.000000 2.731442 4.954214 4.971043 4.986792 4.826764 5.736469 3.700832 7.892564 4.439194 4.490569 5.267385 2.427103 4.428628 2.789236 1.388732 2.421060 6.391206 4.056762 6.827836 4.291718 0.000000 1.763080 4.604980 4.102510 4.631057 5.630583 6.352925 4.191688 8.565553 5.001994 5.006149 5.998723 2.789677 5.142352 2.399908 2.397925 1.387786 6.999852 5.078999 7.479062 3.776244 1.390952 0.000000 10.067842 5.694495 7.447777 5.656730 4.896103 2.192644 4.121281 1.390173 3.560364 4.629935 6.236860 5.521218 7.345804 6.424279 6.277848 7.783462 1.360141 7.578821 2.150708 6.197838 7.657423 8.306290 0.000000 7.349797 3.245610 5.291652 4.876278 2.084871 2.714002 3.215942 4.058253 2.152004 1.098495 2.739447 3.731646 3.706606 4.258912 4.455504 5.292815 4.058185 4.731992 2.795677 4.266660 5.448335 5.797938 4.663737 0.000000 5.624939 2.984329 4.541099 4.407601 2.088769 3.373125 2.604166 5.265008 2.124847 1.091406 2.620223 2.452587 2.816940 2.992413 2.940172 3.794653 4.604148 3.664873 3.990217 3.538459 3.749715 4.102572 5.560663 1.768631 0.000000 8.152027 6.476138 8.191747 7.848417 2.020499 4.819073 5.337150 5.590713 4.393328 3.260371 1.093152 5.541699 2.163935 6.487433 5.310887 7.115854 6.085605 2.767266 4.508842 7.156836 6.054612 6.910608 6.448788 3.554111 3.653717 0.000000 7.663683 5.285924 7.035437 6.992389 2.080040 4.606864 4.972319 5.592121 3.996140 2.537464 1.097378 5.091017 2.175703 5.718106 5.203580 6.351626 5.993591 3.499087 4.369048 6.149901 5.887245 6.416563 6.456608 2.438873 2.741654 1.773480 0.000000 5.289015 4.947225 6.052870 6.335945 2.755677 5.248280 4.451129 6.934554 4.081423 2.887719 2.160116 3.879803 1.095342 4.375618 3.548840 4.549802 6.505184 2.166070 5.647469 5.301143 3.756480 4.254471 7.384926 3.476488 2.219159 3.068194 2.521087 0.000000 6.673959 6.503087 7.735050 8.009916 3.385768 6.290654 5.941992 7.599884 5.356709 4.030586 2.125807 5.540923 1.096267 6.123102 5.089558 6.271293 7.603084 2.166303 6.363424 6.995854 5.261142 5.859368 8.277460 4.416693 3.690813 2.501114 2.429458 1.752618 0.000000 4.877997 4.994317 5.756987 5.023934 3.466000 4.179769 2.631022 6.164941 3.137058 3.478357 4.291903 2.142943 3.948113 3.391094 1.082515 3.871003 4.786105 3.373719 5.204935 4.655641 2.146653 3.382407 5.941895 4.566791 3.255592 4.869226 5.112102 3.697231 4.993128 0.000000 2.862793 3.687020 2.353055 3.692487 6.504311 6.681394 4.602257 8.846542 5.409735 5.473493 6.929862 3.414418 6.326199 2.153239 3.869766 1.081271 7.256233 6.682932 7.807835 2.709294 3.400116 2.148834 8.545421 5.946489 4.561337 7.967704 7.045590 5.290815 6.976145 4.952267 0.000000 8.346681 4.607194 5.915037 3.927679 4.853914 2.161427 2.612345 3.321159 2.796484 4.279619 6.283915 3.919657 6.995435 4.759883 4.745449 6.073797 1.075690 7.067589 3.247782 4.653026 6.057960 6.610699 2.234939 4.659499 4.875194 6.752509 6.643571 6.787596 8.041334 4.589294 6.833515 0.000000 7.053750 7.463302 8.689841 8.450911 3.437666 6.144102 5.849623 7.352480 5.398103 4.566587 2.829366 5.595957 2.175900 6.601463 4.739522 6.843358 7.224653 1.095234 6.295783 7.714541 5.061565 6.143687 7.863561 5.315007 4.517968 2.604938 3.805875 3.078670 2.503332 4.151880 7.773129 7.589461 0.000000 5.823481 6.130605 7.233435 6.853401 2.728257 4.975953 4.262301 6.556435 4.056114 3.533890 2.802463 3.926152 2.177243 5.016218 3.004718 5.332153 5.960406 1.092589 5.470386 6.202848 3.496204 4.675485 6.812513 4.506612 3.389504 3.088346 3.828802 2.553129 3.080323 2.389986 6.333616 6.155225 1.767003 0.000000 5.428429 6.975064 7.807510 7.874445 4.018855 6.552470 5.632338 8.163308 5.494582 4.698754 3.497532 4.965436 2.177175 5.735034 3.938812 5.653943 7.614870 1.093916 7.005850 7.004556 3.811460 4.767318 8.494634 5.540660 4.248305 3.784823 4.332508 2.485685 2.531226 3.656448 6.518084 7.782803 1.770011 1.766815 0.000000 9.209578 5.020378 7.132186 6.121441 2.601906 2.159911 4.064021 2.127365 2.818716 2.653557 3.539215 5.094839 4.929832 5.971865 5.683376 7.161667 3.253983 5.594310 1.077300 5.951242 6.916850 7.559328 3.201918 2.324106 3.728349 3.720822 3.497855 5.138643 5.643885 5.392924 7.927597 4.230615 5.805833 5.221313 6.611124 0.000000 2.874912 6.005159 6.024892 6.043604 5.267102 6.465411 4.568875 8.543109 5.222541 5.189463 5.561057 3.406496 4.547770 3.872011 2.147611 3.401828 7.120308 3.863107 7.489069 5.374445 1.082783 2.154183 8.341494 6.191539 4.496141 6.221621 6.290804 4.039536 5.293338 2.475688 4.293917 6.808988 4.776250 3.373165 3.400880 7.532963 0.000000 10.942138 6.561221 8.207766 6.300295 5.947042 3.249054 5.014277 2.159651 4.583917 5.704406 7.284764 6.411712 8.396077 7.284218 7.161390 8.645424 2.194753 8.566192 3.173504 6.994750 8.536689 9.184546 1.079122 5.726304 6.619071 7.444185 7.512880 8.447741 9.331424 6.802732 9.385338 2.754201 8.813435 7.765180 9.476129 4.186366 9.207505 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021355 0.1687765 0.1248589 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= 604 RedAO= T EigKep= 1.41D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.03D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21489586716 -1580.21489587 1 1.574858901894e+03 -8.018121732692e+03 2.711778723305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0571 305.60 0.0446 0.000 89 90 0.68224 89 91 -0.11262 -1580.06580068 2 Singlet-A 4.4168 280.71 0.0770 0.000 88 90 0.69220 3 Singlet-A 4.6701 265.48 0.0566 0.000 85 92 0.19651 89 90 0.10028 89 91 0.65200 4 Singlet-A 4.8930 253.39 0.0010 0.000 87 90 0.68726 87 91 -0.11979 5 Singlet-A 5.0335 246.32 0.0147 0.000 88 91 0.69118 6 Singlet-A 5.1799 239.36 0.5519 0.000 85 90 -0.16533 86 90 -0.33685 89 92 0.57912 7 Singlet-A 5.3606 231.29 0.0022 0.000 84 90 0.65273 84 91 -0.20678 8 Singlet-A 5.3716 230.81 0.0004 0.000 88 92 0.68632 9 Singlet-A 5.4409 227.87 0.2253 0.000 85 90 0.57045 86 90 -0.35446 88 92 0.11794 10 Singlet-A 5.5418 223.72 0.0071 0.000 85 90 0.29671 85 91 -0.21414 86 90 0.41889 87 91 -0.26686 89 92 0.29228 PT39558.500S Sun Dec 19 06:18:32 2021 GINC-BELVIS22 PAULAPLA 19-Dec-2021 0 Electronic spectrum triflumizole_E CONF161 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2148959 RMSD=6.026e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5770868365 2.1532170428 -0.3463521812 0 -0.5441364923 -2.0109300495 1.5051003928 0 -2.6602790813 -2.4110128575 1.2220622277 0 -1.2377650923 -2.968525057 -0.3189409334 0 2.4632784492 1.529175536 0.6230322941 0 2.79622862 -1.2008865252 -0.5232766509 0 0.583527439 -0.759739459 -0.9303142415 0 4.9252085639 -1.8394634938 -0.4467616681 0 1.6043158823 -0.5237559851 -0.2111026666 0 1.6537672682 0.4154152001 0.9749783649 0 2.4182961453 2.5959877301 1.5924260254 0 -0.6226769415 -0.0680920149 -0.7411011769 0 1.1737115704 3.4695781923 1.4624480085 0 -1.7063720086 -0.6491097094 -0.058385866 0 -0.791822772 1.1981901245 -1.3120563598 0 -2.9179361566 0.0307647319 0.0636393887 0 2.9728745044 -2.1231158018 -1.5527280264 0 1.0807694821 4.1827610162 0.1129226371 0 4.0211439885 -1.0746409032 0.1052180361 0 -1.5447602093 -1.9999227389 0.5797610094 0 -1.9945763448 1.8822607152 -1.193700185 0 -3.0479729454 1.2900229307 -0.5049630468 0 4.2778096341 -2.5005317156 -1.4842797993 0 2.0623531627 -0.1079889133 1.8500771084 0 0.632380161 0.7162735117 1.2146046631 0 3.3181573665 3.1863970741 1.4009890039 0 2.4970648189 2.1712513322 2.6012044392 0 0.2755351171 2.8662461837 1.6328713118 0 1.207489198 4.2042589108 2.2754089813 0 0.0359206499 1.6443361803 -1.8483700687 0 -3.7431376905 -0.4165763615 0.6003660025 0 2.1632013301 -2.4067755738 -2.2016317724 0 1.9283066966 4.8615721409 -0.030026527 0 1.0843000979 3.4674572769 -0.7129575775 0 0.1619935478 4.7721358788 0.0412296656 0 4.1774547764 -0.403504242 0.9332983425 0 -2.1057365863 2.8669242055 -1.630163217 0 4.7969689905 -3.2074210462 -2.1129963027 Gaussian 16 19-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF16 #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 triflumizole_E CONF161 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2151.3133575466 38 38 38 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 -0.0422129033 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.085449 0.000000 5.192906 2.172150 0.000000 6.114251 2.173761 2.170036 0.000000 7.134135 4.728101 6.491130 5.900368 0.000000 8.102289 3.991055 5.855262 4.409014 2.979617 0.000000 5.954684 2.961140 4.228677 2.927391 3.344470 2.292670 0.000000 10.307531 5.809725 7.787892 6.266846 4.307353 2.224003 4.499980 0.000000 6.737523 3.126162 4.878778 3.750460 2.376579 1.405921 1.270812 3.579797 0.000000 6.602228 3.316468 5.163404 4.635325 1.421139 2.482422 2.481238 4.219970 1.513696 0.000000 7.272571 5.477894 7.141369 6.927042 1.442164 4.362945 4.581648 5.487816 3.694331 2.391786 0.000000 4.552735 2.970894 3.673569 2.994840 3.732994 3.608266 1.403249 5.831246 2.334100 2.891523 4.667996 0.000000 6.170595 5.743587 7.024146 7.101953 2.476442 5.328124 4.894973 6.775303 4.351196 3.129855 1.526121 4.538475 0.000000 4.022060 2.376938 2.377770 2.380582 4.753445 4.560043 2.452782 6.748751 3.316578 3.673090 5.501702 1.406441 5.250848 0.000000 4.021553 4.277403 4.789492 4.306583 3.801290 4.387694 2.422974 6.531502 3.149393 3.438630 4.549145 1.399311 4.089059 2.412593 0.000000 2.725010 3.446919 2.714886 3.459058 5.613878 5.874786 3.724659 8.079182 4.564399 4.677496 6.114976 2.434254 5.524824 1.394635 2.788508 0.000000 8.760381 4.661788 6.286077 4.468381 4.281688 1.393370 2.820492 2.261687 2.496170 3.817523 5.698201 4.220172 6.603522 5.128460 5.026126 6.477152 0.000000 6.028376 6.552884 7.661820 7.530140 3.035302 5.686054 5.075816 7.166599 4.746619 3.906963 2.548678 4.658416 1.529211 5.580724 3.800636 5.764646 6.791063 0.000000 9.195246 4.866014 6.904683 5.605607 3.078139 1.382520 3.603984 1.306510 2.498918 2.929372 4.272520 4.826434 5.531715 5.745632 5.508092 7.026698 2.224175 6.023798 0.000000 5.225061 1.362946 1.351269 1.356503 5.340485 4.549652 2.889289 6.552861 3.566681 4.027485 6.152536 2.515330 6.171277 1.502679 3.791281 2.505132 4.997170 6.733270 5.662210 0.000000 2.731442 4.954214 4.971043 4.986792 4.826764 5.736469 3.700832 7.892564 4.439194 4.490569 5.267385 2.427103 4.428628 2.789236 1.388732 2.421060 6.391206 4.056762 6.827836 4.291718 0.000000 1.763080 4.604980 4.102510 4.631057 5.630583 6.352925 4.191688 8.565553 5.001994 5.006149 5.998723 2.789677 5.142352 2.399908 2.397925 1.387786 6.999852 5.078999 7.479062 3.776244 1.390952 0.000000 10.067842 5.694495 7.447777 5.656730 4.896103 2.192644 4.121281 1.390173 3.560364 4.629935 6.236860 5.521218 7.345804 6.424279 6.277848 7.783462 1.360141 7.578821 2.150708 6.197838 7.657423 8.306290 0.000000 7.349797 3.245610 5.291652 4.876278 2.084871 2.714002 3.215942 4.058253 2.152004 1.098495 2.739447 3.731646 3.706606 4.258912 4.455504 5.292815 4.058185 4.731992 2.795677 4.266660 5.448335 5.797938 4.663737 0.000000 5.624939 2.984329 4.541099 4.407601 2.088769 3.373125 2.604166 5.265008 2.124847 1.091406 2.620223 2.452587 2.816940 2.992413 2.940172 3.794653 4.604148 3.664873 3.990217 3.538459 3.749715 4.102572 5.560663 1.768631 0.000000 8.152027 6.476138 8.191747 7.848417 2.020499 4.819073 5.337150 5.590713 4.393328 3.260371 1.093152 5.541699 2.163935 6.487433 5.310887 7.115854 6.085605 2.767266 4.508842 7.156836 6.054612 6.910608 6.448788 3.554111 3.653717 0.000000 7.663683 5.285924 7.035437 6.992389 2.080040 4.606864 4.972319 5.592121 3.996140 2.537464 1.097378 5.091017 2.175703 5.718106 5.203580 6.351626 5.993591 3.499087 4.369048 6.149901 5.887245 6.416563 6.456608 2.438873 2.741654 1.773480 0.000000 5.289015 4.947225 6.052870 6.335945 2.755677 5.248280 4.451129 6.934554 4.081423 2.887719 2.160116 3.879803 1.095342 4.375618 3.548840 4.549802 6.505184 2.166070 5.647469 5.301143 3.756480 4.254471 7.384926 3.476488 2.219159 3.068194 2.521087 0.000000 6.673959 6.503087 7.735050 8.009916 3.385768 6.290654 5.941992 7.599884 5.356709 4.030586 2.125807 5.540923 1.096267 6.123102 5.089558 6.271293 7.603084 2.166303 6.363424 6.995854 5.261142 5.859368 8.277460 4.416693 3.690813 2.501114 2.429458 1.752618 0.000000 4.877997 4.994317 5.756987 5.023934 3.466000 4.179769 2.631022 6.164941 3.137058 3.478357 4.291903 2.142943 3.948113 3.391094 1.082515 3.871003 4.786105 3.373719 5.204935 4.655641 2.146653 3.382407 5.941895 4.566791 3.255592 4.869226 5.112102 3.697231 4.993128 0.000000 2.862793 3.687020 2.353055 3.692487 6.504311 6.681394 4.602257 8.846542 5.409735 5.473493 6.929862 3.414418 6.326199 2.153239 3.869766 1.081271 7.256233 6.682932 7.807835 2.709294 3.400116 2.148834 8.545421 5.946489 4.561337 7.967704 7.045590 5.290815 6.976145 4.952267 0.000000 8.346681 4.607194 5.915037 3.927679 4.853914 2.161427 2.612345 3.321159 2.796484 4.279619 6.283915 3.919657 6.995435 4.759883 4.745449 6.073797 1.075690 7.067589 3.247782 4.653026 6.057960 6.610699 2.234939 4.659499 4.875194 6.752509 6.643571 6.787596 8.041334 4.589294 6.833515 0.000000 7.053750 7.463302 8.689841 8.450911 3.437666 6.144102 5.849623 7.352480 5.398103 4.566587 2.829366 5.595957 2.175900 6.601463 4.739522 6.843358 7.224653 1.095234 6.295783 7.714541 5.061565 6.143687 7.863561 5.315007 4.517968 2.604938 3.805875 3.078670 2.503332 4.151880 7.773129 7.589461 0.000000 5.823481 6.130605 7.233435 6.853401 2.728257 4.975953 4.262301 6.556435 4.056114 3.533890 2.802463 3.926152 2.177243 5.016218 3.004718 5.332153 5.960406 1.092589 5.470386 6.202848 3.496204 4.675485 6.812513 4.506612 3.389504 3.088346 3.828802 2.553129 3.080323 2.389986 6.333616 6.155225 1.767003 0.000000 5.428429 6.975064 7.807510 7.874445 4.018855 6.552470 5.632338 8.163308 5.494582 4.698754 3.497532 4.965436 2.177175 5.735034 3.938812 5.653943 7.614870 1.093916 7.005850 7.004556 3.811460 4.767318 8.494634 5.540660 4.248305 3.784823 4.332508 2.485685 2.531226 3.656448 6.518084 7.782803 1.770011 1.766815 0.000000 9.209578 5.020378 7.132186 6.121441 2.601906 2.159911 4.064021 2.127365 2.818716 2.653557 3.539215 5.094839 4.929832 5.971865 5.683376 7.161667 3.253983 5.594310 1.077300 5.951242 6.916850 7.559328 3.201918 2.324106 3.728349 3.720822 3.497855 5.138643 5.643885 5.392924 7.927597 4.230615 5.805833 5.221313 6.611124 0.000000 2.874912 6.005159 6.024892 6.043604 5.267102 6.465411 4.568875 8.543109 5.222541 5.189463 5.561057 3.406496 4.547770 3.872011 2.147611 3.401828 7.120308 3.863107 7.489069 5.374445 1.082783 2.154183 8.341494 6.191539 4.496141 6.221621 6.290804 4.039536 5.293338 2.475688 4.293917 6.808988 4.776250 3.373165 3.400880 7.532963 0.000000 10.942138 6.561221 8.207766 6.300295 5.947042 3.249054 5.014277 2.159651 4.583917 5.704406 7.284764 6.411712 8.396077 7.284218 7.161390 8.645424 2.194753 8.566192 3.173504 6.994750 8.536689 9.184546 1.079122 5.726304 6.619071 7.444185 7.512880 8.447741 9.331424 6.802732 9.385338 2.754201 8.813435 7.765180 9.476129 4.186366 9.207505 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021355 0.1687765 0.1248589 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= 1040 RedAO= T EigKep= 1.41D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.56D-07 NBFU= 1036 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= 1162 1162 1162 1162 1162 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21913801282 -1580.29509899094 -0.075960978124 -1580.29504991643 0.000049074508 -1580.29569513147 -0.000645215039 -1580.29573465843 -0.000039526959 -1580.29573819416 -0.000003535728 -1580.29573943058 -0.000001236423 -1580.29573947079 -0.000000040211 -1580.29573947899 -0.000000008195 -1580.29573947943 -0.000000000443 -1580.29573947935 0.000000000080 -1580.29573948 11 1.574477033502e+03 -8.018312539019e+03 2.712270554412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 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. PT36199.600S Sun Dec 19 06:56:21 2021 GINC-BELVIS22 PAULAPLA 19-Dec-2021 0 Single Point triflumizole_E CONF161 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2957395 RMSD=6.835e-09 Dipole=-0.6069926,1.9126061,0.6544731 Quadrupole=-17.1891551,5.53787,11.6512851,7.3546322,3.644622,4.0562341 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5770868365 2.1532170428 -0.3463521812 0 -0.5441364923 -2.0109300495 1.5051003928 0 -2.6602790813 -2.4110128575 1.2220622277 0 -1.2377650923 -2.968525057 -0.3189409334 0 2.4632784492 1.529175536 0.6230322941 0 2.79622862 -1.2008865252 -0.5232766509 0 0.583527439 -0.759739459 -0.9303142415 0 4.9252085639 -1.8394634938 -0.4467616681 0 1.6043158823 -0.5237559851 -0.2111026666 0 1.6537672682 0.4154152001 0.9749783649 0 2.4182961453 2.5959877301 1.5924260254 0 -0.6226769415 -0.0680920149 -0.7411011769 0 1.1737115704 3.4695781923 1.4624480085 0 -1.7063720086 -0.6491097094 -0.058385866 0 -0.791822772 1.1981901245 -1.3120563598 0 -2.9179361566 0.0307647319 0.0636393887 0 2.9728745044 -2.1231158018 -1.5527280264 0 1.0807694821 4.1827610162 0.1129226371 0 4.0211439885 -1.0746409032 0.1052180361 0 -1.5447602093 -1.9999227389 0.5797610094 0 -1.9945763448 1.8822607152 -1.193700185 0 -3.0479729454 1.2900229307 -0.5049630468 0 4.2778096341 -2.5005317156 -1.4842797993 0 2.0623531627 -0.1079889133 1.8500771084 0 0.632380161 0.7162735117 1.2146046631 0 3.3181573665 3.1863970741 1.4009890039 0 2.4970648189 2.1712513322 2.6012044392 0 0.2755351171 2.8662461837 1.6328713118 0 1.207489198 4.2042589108 2.2754089813 0 0.0359206499 1.6443361803 -1.8483700687 0 -3.7431376905 -0.4165763615 0.6003660025 0 2.1632013301 -2.4067755738 -2.2016317724 0 1.9283066966 4.8615721409 -0.030026527 0 1.0843000979 3.4674572769 -0.7129575775 0 0.1619935478 4.7721358788 0.0412296656 0 4.1774547764 -0.403504242 0.9332983425 0 -2.1057365863 2.8669242055 -1.630163217 0 4.7969689905 -3.2074210462 -2.1129963027