Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triflumizole_E CONF163 octanol EM64L-G16RevC.01 17-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-2951033/Gau-6460.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951033/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF163/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 CONF163 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 1.7304 1.3363 1.344 1.3346 1.402 1.4198 1.393 1.381 1.3706 1.2622 1.3903 1.2946 1.375 1.5076 1.0986 1.0934 1.5195 1.0925 1.0971 1.3995 1.3924 1.5205 1.0941 1.0935 1.388 1.4977 1.3829 1.0816 1.3835 1.0809 1.354 1.0755 1.0921 1.0904 1.0906 1.0773 1.3848 1.0816 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 38 113.4483 125.7171 127.7167 106.5526 122.0788 105.8256 117.3386 116.4955 126.1643 107.8101 111.7295 112.3468 109.7588 108.574 106.5758 112.9929 105.9326 110.4106 109.7809 110.4102 107.0519 121.2508 119.8384 118.8093 113.1927 110.6378 107.022 110.1557 109.8667 105.644 120.4092 119.3543 120.2281 120.9643 119.3238 119.7077 119.5647 120.8325 119.6023 105.3591 122.4125 132.2279 111.2575 111.9112 111.152 107.4443 107.4857 107.3665 111.6181 123.0046 125.3764 106.7475 106.9676 112.2275 106.6505 111.5345 112.3444 119.3953 119.8399 120.7648 119.3735 119.7716 120.8548 110.6444 121.7 127.6553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 166.4092 -72.9086 46.819 -82.7439 157.0275 41.4578 0.9849 -179.4336 -177.4895 2.092 -178.7509 1.0382 -0.0098 179.7793 178.6308 -1.6889 -0.0771 179.6033 -177.4489 3.015 -99.5772 84.1295 0.1285 -179.5427 -0.1352 -179.939 63.8506 -58.0594 -174.1948 -116.6099 121.4801 5.3448 -58.9113 65.2787 179.9025 59.0907 -176.7192 -62.0954 176.8867 -58.9232 55.7006 -176.8494 4.2084 -0.5188 -179.461 176.9626 -2.2872 0.5789 -178.6709 -59.7737 60.4373 -179.5236 175.7736 -64.0153 56.0237 59.7935 -179.9954 -59.9563 0.2068 -179.5481 179.1397 -0.6152 -59.1849 60.5444 -179.7702 121.871 -118.3997 1.2857 -0.3229 179.6973 178.924 -1.0558 179.9588 0.0577 -0.2833 179.8156 0.0882 179.8773 -179.6714 0.1177 -179.9022 -0.0015 0.0774 179.9781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2165.2695483138 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= 1.34D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.15D-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) 0.00118 0.00394 0.00513 0.00694 0.00870 0.00940 0.01307 0.01686 0.01920 0.01961 0.02175 0.02235 0.02274 0.02281 0.02288 0.02298 0.02302 0.02315 0.02318 0.02421 0.02504 0.02554 0.03055 0.03621 0.04006 0.04460 0.04951 0.05481 0.05603 0.05645 0.05647 0.07460 0.08532 0.08834 0.10585 0.11322 0.11533 0.11831 0.12462 0.14223 0.14579 0.15525 0.15961 0.15994 0.16002 0.16003 0.16021 0.16023 0.16046 0.16335 0.21195 0.21780 0.22072 0.22437 0.23226 0.23670 0.24439 0.24654 0.24846 0.24964 0.24984 0.24989 0.25031 0.25179 0.25884 0.27315 0.27513 0.30017 0.30452 0.30626 0.31810 0.32127 0.33406 0.33921 0.34065 0.34266 0.34368 0.34536 0.34584 0.34661 0.34991 0.35314 0.35818 0.35923 0.36137 0.36190 0.36378 0.36634 0.38108 0.43418 0.44139 0.44362 0.44416 0.46082 0.46668 0.46927 0.48040 0.48161 0.48431 0.49847 0.51019 0.51776 0.55040 0.55989 0.57574 0.58080 0.67022 0.84210 -4.90677323e-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 2.56342 2.57560 2.55357 2.68557 2.72530 2.65682 2.63308 2.61257 2.40149 2.65175 2.46893 2.62704 2.86046 2.07585 2.06245 2.88396 2.06575 2.07374 2.65780 2.64430 2.88979 2.06989 2.07164 2.63549 2.83960 2.62433 2.04566 2.62254 2.04330 2.57029 2.03276 2.06969 2.06469 2.06720 2.03581 2.62850 2.04616 2.03924 1.97738 2.20222 2.22209 1.85875 2.12074 1.84568 2.05543 2.03209 2.19558 1.88687 1.93780 1.95130 1.91846 1.88864 1.88026 1.97319 1.82982 1.90643 1.92542 1.93732 1.88699 2.12253 2.08853 2.07005 1.97325 1.91789 1.87058 1.92236 1.92173 1.85359 2.10651 2.08820 2.08808 2.11259 2.07453 2.09605 2.08047 2.09989 2.10281 1.84222 2.12327 2.31767 1.93606 1.94073 1.93923 1.88033 1.88332 1.88170 1.94719 2.13517 2.20065 1.85237 1.85929 1.96588 1.85553 1.95469 1.96770 2.08101 2.09729 2.10488 2.08134 2.08622 2.11563 1.93093 2.12031 2.23194 2.98085 -1.19664 0.90375 -1.39260 2.79251 0.77375 -0.00598 3.12221 3.11622 -0.03878 3.12958 -0.01951 0.00407 3.13817 -3.12835 -0.00582 -0.00308 3.11944 -3.07234 0.08405 -1.77470 1.43716 0.00075 -3.12090 0.00197 -3.13779 1.21207 -0.90565 -2.95471 -1.94415 2.22132 0.17226 -1.07905 1.07649 3.08338 0.96349 3.11903 -1.15727 3.05478 -1.07286 0.93403 -3.08799 0.08412 -0.01595 -3.12703 3.09067 -0.05592 0.01725 -3.12935 -1.07990 1.01229 3.10832 3.05021 -1.14079 0.95524 1.01177 3.10395 -1.08320 0.00669 -3.12835 3.11777 -0.01727 -1.06116 1.02534 3.11718 2.11063 -2.08607 0.00578 -0.00920 3.12775 3.13746 -0.00877 -3.13769 0.00168 -0.00267 3.13671 -0.00379 3.13582 -3.13669 0.00292 3.13889 -0.00047 0.00196 -3.13741 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00022 0.00028 0.00027 0.00002 0.00001 0.00002 -0.00028 -0.00015 -0.00035 -0.00021 0.00000 -0.00003 0.00006 0.00003 -0.00003 0.00002 -0.00009 -0.00004 -0.00018 -0.00032 0.00038 0.00038 0.00008 0.00002 -0.00004 -0.00002 0.00027 0.00025 0.00022 0.00041 0.00040 0.00037 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00005 -0.00011 -0.00004 -0.00011 0.00005 0.00003 0.00005 0.00002 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00012 -0.00010 -0.00010 -0.00011 0.00001 0.00001 0.00007 0.00008 0.00013 0.00014 0.00014 0.00007 0.00008 0.00008 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 3.33173 2.56342 2.57560 2.55354 2.68557 2.72529 2.65681 2.63308 2.61258 2.40149 2.65177 2.46894 2.62704 2.86048 2.07585 2.06246 2.88396 2.06576 2.07374 2.65780 2.64431 2.88979 2.06990 2.07164 2.63549 2.83964 2.62433 2.04566 2.62254 2.04330 2.57029 2.03276 2.06969 2.06469 2.06720 2.03581 2.62851 2.04616 2.03924 1.97740 2.20222 2.22208 1.85875 2.12074 1.84568 2.05542 2.03210 2.19558 1.88680 1.93781 1.95130 1.91854 1.88864 1.88025 1.97319 1.82982 1.90642 1.92542 1.93733 1.88699 2.12256 2.08850 2.07004 1.97325 1.91789 1.87060 1.92236 1.92172 1.85357 2.10651 2.08823 2.08804 2.11260 2.07452 2.09606 2.08048 2.09988 2.10281 1.84222 2.12328 2.31766 1.93606 1.94072 1.93923 1.88033 1.88332 1.88169 1.94718 2.13518 2.20065 1.85238 1.85930 1.96586 1.85553 1.95470 1.96768 2.08101 2.09730 2.10487 2.08135 2.08623 2.11561 1.93093 2.12032 2.23193 2.98107 -1.19636 0.90401 -1.39258 2.79252 0.77378 -0.00626 3.12206 3.11587 -0.03899 3.12958 -0.01954 0.00413 3.13820 -3.12838 -0.00580 -0.00317 3.11941 -3.07252 0.08373 -1.77433 1.43754 0.00083 -3.12088 0.00193 -3.13781 1.21234 -0.90540 -2.95448 -1.94373 2.22172 0.17263 -1.07914 1.07641 3.08329 0.96341 3.11895 -1.15735 3.05470 -1.07293 0.93395 -3.08804 0.08401 -0.01600 -3.12714 3.09073 -0.05590 0.01729 -3.12933 -1.08001 1.01217 3.10820 3.05009 -1.14091 0.95512 1.01167 3.10385 -1.08331 0.00670 -3.12834 3.11784 -0.01719 -1.06103 1.02548 3.11732 2.11069 -2.08599 0.00586 -0.00922 3.12773 3.13746 -0.00877 -3.13768 0.00170 -0.00266 3.13673 -0.00380 3.13578 -3.13667 0.00292 3.13889 -0.00049 0.00196 -3.13742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001142 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.002344e-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 1.3565 1.3629 1.3513 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 1.0931 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 1.3909 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 38 113.2953 126.1779 127.3164 106.4985 121.5093 105.7498 117.7674 116.4302 125.7974 108.1098 111.0279 111.8011 109.9198 108.211 107.7312 113.0557 104.8411 109.2303 110.3183 111.0004 108.1167 121.612 119.6638 118.6049 113.0591 109.8871 107.1766 110.1428 110.1069 106.2026 120.6943 119.6448 119.638 121.0425 118.8619 120.095 119.2019 120.3147 120.4823 105.5514 121.6544 132.7924 110.9279 111.1954 111.1095 107.7348 107.9064 107.8132 111.5655 122.3363 126.0881 106.1331 106.5293 112.6365 106.3138 111.9957 112.7408 119.233 120.166 120.6005 119.2518 119.5317 121.2164 110.6343 121.4847 127.8809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 170.79 -68.5623 51.781 -79.7902 159.999 44.3329 -0.3427 178.8894 178.5462 -2.2217 179.3115 -1.1179 0.2331 179.8037 -179.2411 -0.3336 -0.1764 178.731 -176.0321 4.8157 -101.6831 82.3433 0.0431 -178.8146 0.1126 -179.782 69.4464 -51.89 -169.2924 -111.3913 127.2722 9.8699 -61.8252 61.6784 176.6645 55.2037 178.7074 -66.3065 175.0262 -61.4701 53.516 -176.9289 4.8195 -0.914 -179.1655 177.0826 -3.2043 0.9881 -179.2988 -61.8735 57.9999 178.0938 174.764 -65.3627 54.7313 57.9701 177.8434 -62.0626 0.3833 -179.241 178.635 -0.9894 -60.7999 58.7474 178.6014 120.9299 -119.5228 0.3313 -0.5274 179.2069 179.763 -0.5027 -179.7765 0.0963 -0.1528 179.72 -0.217 179.669 -179.7189 0.1672 179.8454 -0.027 0.1123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0421100279 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 6.064349 0.000000 6.025078 2.151077 0.000000 5.160699 2.146641 2.148363 0.000000 7.244776 5.820447 4.669732 6.468702 0.000000 8.036242 4.281587 3.923886 5.752090 2.900342 0.000000 5.898486 2.866146 2.943770 4.180646 3.350792 2.269056 0.000000 10.231423 6.062380 5.670999 7.605059 4.209850 2.204984 4.455031 0.000000 6.688061 3.656491 3.079099 4.809378 2.351906 1.393004 1.262216 3.550068 0.000000 6.577888 4.554380 3.269262 5.115642 1.401985 2.467231 2.472242 4.194880 1.507622 0.000000 7.343964 6.840538 5.427768 7.125408 1.419772 4.289507 4.540491 5.424587 3.645117 2.359117 0.000000 4.509481 2.950320 2.952583 3.642181 3.798559 3.578127 1.390334 5.782766 2.321685 2.891205 4.672759 0.000000 6.343045 7.106787 5.830958 7.171609 2.451509 5.211037 4.832444 6.655491 4.282134 3.125276 1.519470 4.554215 0.000000 3.985292 2.354405 2.350987 2.354636 4.793049 4.503133 2.431133 6.652201 3.281274 3.651337 5.505691 1.399477 5.343688 0.000000 3.983729 4.259187 4.250905 4.757451 3.929903 4.376174 2.407967 6.526487 3.149617 3.453215 4.589838 1.392415 4.082731 2.403216 0.000000 2.693905 3.440381 3.415057 2.704274 5.683559 5.817693 3.695735 7.987985 4.528277 4.658506 6.148333 2.419019 5.671146 1.388029 2.773174 0.000000 8.660894 4.340485 4.604529 6.172709 4.190174 1.381021 2.778958 2.244220 2.468563 3.788235 5.602585 4.165168 6.441431 5.055420 4.979287 6.398461 0.000000 6.458928 7.539977 6.642203 7.865203 2.986544 5.453421 4.989436 6.889712 4.619977 3.870428 2.537839 4.732339 1.520540 5.758080 3.914752 6.058525 6.491539 0.000000 9.140299 5.425243 4.740830 6.751044 2.993832 1.370593 3.572696 1.294605 2.480921 2.916474 4.224300 4.795349 5.443983 5.668510 5.519558 6.956678 2.205505 5.803353 0.000000 5.192027 1.336342 1.343974 1.334645 5.316645 4.461486 2.858809 6.395614 3.508459 3.983311 6.122365 2.501334 6.265661 1.497719 3.774142 2.502595 4.903974 6.864556 5.527558 0.000000 2.700330 4.944841 4.921264 4.943940 4.973287 5.716580 3.678698 7.879595 4.431018 4.502231 5.340101 2.415096 4.499588 2.778649 1.382907 2.407680 6.335157 4.340217 6.832033 4.276279 0.000000 1.730438 4.604854 4.574001 4.087784 5.750886 6.316944 4.168195 8.516822 4.982605 5.006717 6.066883 2.779046 5.286006 2.394947 2.389559 1.383515 6.933512 5.429888 7.450046 3.770375 1.384789 0.000000 9.971033 5.483920 5.594782 7.290662 4.793230 2.175077 4.075307 1.374985 3.528933 4.598668 6.146953 5.464512 7.185746 6.333850 6.246059 7.691656 1.353961 7.258319 2.130134 6.066224 7.615783 8.241273 0.000000 7.236912 4.708873 3.090035 5.127190 2.076751 2.740754 3.176840 4.091652 2.144679 1.098587 2.755177 3.668812 3.767144 4.141328 4.423709 5.172496 4.070018 4.740776 2.840558 4.115094 5.399109 5.713150 4.683965 0.000000 5.583227 4.404840 3.032245 4.580166 2.080101 3.367031 2.602568 5.247824 2.125711 1.093417 2.567808 2.451777 2.821302 3.008355 2.904641 3.797365 4.583524 3.681879 3.984560 3.575104 3.714195 4.088096 5.538519 1.757222 0.000000 8.314527 7.763059 6.400269 8.168944 2.015129 4.746616 5.336413 5.502765 4.364996 3.230016 1.092455 5.603300 2.150763 6.527463 5.449069 7.199008 5.996737 2.779264 4.437135 7.127475 6.233511 7.059729 6.350000 3.541664 3.613138 0.000000 7.551934 6.869006 5.188002 6.930378 2.075038 4.622329 4.922704 5.667572 3.975453 2.509997 1.097091 5.023414 2.162195 5.622220 5.145326 6.245667 5.994695 3.483546 4.444177 6.049020 5.817252 6.326613 6.491101 2.480295 2.638345 1.760673 0.000000 5.352951 6.405604 5.124907 6.264836 2.772612 5.199346 4.411582 6.894354 4.059245 2.937687 2.162832 3.880789 1.094132 4.481096 3.450214 4.677285 6.410476 2.157703 5.635592 5.457261 3.699465 4.316042 7.301973 3.594029 2.271928 3.062956 2.500468 0.000000 6.816277 8.030645 6.611227 7.903744 3.356565 6.196794 5.882541 7.511267 5.300497 4.033589 2.115958 5.542210 1.093484 6.206951 5.048671 6.401163 7.463476 2.153560 6.304900 7.102187 5.282827 5.967273 8.144107 4.498804 3.691127 2.454568 2.424225 1.743010 0.000000 4.836756 4.973612 4.978192 5.725443 3.625282 4.197969 2.627450 6.208327 3.162217 3.516936 4.342195 2.141019 3.864040 3.383386 1.081639 3.854709 4.759934 3.355490 5.264119 4.640053 2.136572 3.370125 5.943788 4.587677 3.218649 5.039058 5.091729 3.507688 4.877300 0.000000 2.823975 3.696187 3.665108 2.363645 6.564515 6.623607 4.579175 8.742621 5.374926 5.454002 6.964992 3.403373 6.506769 2.152387 3.853942 1.080867 7.180584 7.011425 7.726803 2.720773 3.381627 2.135361 8.448493 5.814809 4.577878 8.039960 6.934656 5.467939 7.150236 4.935469 0.000000 8.236837 3.858243 4.604675 5.846624 4.779096 2.157851 2.579607 3.301667 2.779754 4.258858 6.187976 3.864902 6.826325 4.706646 4.675318 6.006315 1.075538 6.768961 3.232546 4.606040 5.978984 6.536894 2.224278 4.669914 4.862267 6.674312 6.626904 6.677071 7.889947 4.521208 6.777623 0.000000 7.527185 8.404149 7.487298 8.840895 3.348803 5.849824 5.737592 6.989039 5.232399 4.489908 2.807151 5.659242 2.169996 6.751219 4.884599 7.124404 6.858507 1.092111 5.999467 7.793725 5.383785 6.510347 7.460275 5.280420 4.501811 2.604234 3.794335 3.071844 2.505134 4.202056 8.084708 7.232767 0.000000 6.258673 6.841527 6.195458 7.404533 2.714335 4.721036 4.172263 6.258509 3.919994 3.502195 2.821313 4.020812 2.176795 5.197238 3.186154 5.630198 5.631881 1.090399 5.232513 6.314681 3.847248 5.052046 6.465295 4.504545 3.416990 3.157903 3.833503 2.545267 3.073657 2.446658 6.651322 5.825826 1.759447 0.000000 5.992971 7.976575 7.166627 8.142290 3.987190 6.342952 5.572328 7.898544 5.397011 4.697370 3.484065 5.075488 2.167519 5.997401 4.044437 6.057688 7.327010 1.090574 6.806436 7.240766 4.129607 5.215136 8.181605 5.587487 4.309157 3.775492 4.311203 2.484121 2.503802 3.562524 6.979147 7.490702 1.760053 1.757330 0.000000 9.190446 5.944069 4.881286 6.980921 2.543389 2.155852 4.051112 2.109858 2.816747 2.657549 3.530868 5.088740 4.902747 5.910324 5.732566 7.112076 3.238382 5.451861 1.077310 5.819372 6.961239 7.562023 3.178783 2.380105 3.737189 3.670058 3.613717 5.184451 5.644712 5.497873 7.860877 4.221089 5.589234 5.071437 6.492230 0.000000 2.855295 5.998300 5.971825 5.998939 5.436231 6.452397 4.544034 8.551985 5.217849 5.207192 5.652923 3.391529 4.600052 3.860232 2.137936 3.389962 7.066099 4.172070 7.513661 5.357844 1.081593 2.149363 8.310794 6.161614 4.449462 6.443930 6.233108 3.918674 5.284506 2.457178 4.275757 6.720687 5.163122 3.766693 3.720299 7.605426 0.000000 10.833176 6.124284 6.463426 8.041839 5.842819 3.230379 4.963855 2.147729 4.550417 5.672172 7.191728 6.347742 8.222650 7.187390 7.119636 8.544850 2.186569 8.218784 3.153721 6.858567 8.484185 9.109023 1.078645 5.746544 6.595680 7.342095 7.551090 8.352764 9.184588 6.792091 9.279407 2.736370 8.377835 7.390226 9.128495 4.162412 9.164759 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3041582 0.1711358 0.1260361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.114242 0.000000 6.085448 2.173752 0.000000 5.192931 2.170048 2.172166 0.000000 7.134288 5.900332 4.727975 6.491102 0.000000 8.102319 4.409025 3.991133 5.855339 2.979625 0.000000 5.954672 2.927370 2.961108 4.228684 3.344529 2.292674 0.000000 10.307531 6.267020 5.810035 7.788168 4.307212 2.223990 4.499966 0.000000 6.737571 3.750435 3.126150 4.878806 2.376601 1.405926 1.270814 3.579790 0.000000 6.602387 4.635236 3.316337 5.163369 1.421144 2.482413 2.481238 4.219959 1.513688 0.000000 7.272804 6.926940 5.477658 7.141252 1.442166 4.362939 4.581691 5.487682 3.694334 2.391767 0.000000 4.552728 2.994837 2.970835 3.673575 3.733054 3.608273 1.403246 5.831228 2.334110 2.891554 4.668055 0.000000 6.170795 7.101787 5.743207 7.023892 2.476446 5.328108 4.894991 6.775168 4.351168 3.129778 1.526126 4.538494 0.000000 4.022056 2.380571 2.376915 2.377774 4.753504 4.560097 2.452789 6.748862 3.316621 3.673138 5.501733 1.406448 5.250789 0.000000 4.021547 4.306590 4.277326 4.789498 3.801373 4.387654 2.422960 6.531349 3.149377 3.438682 4.549283 1.399305 4.089222 2.412597 0.000000 2.725003 3.459058 3.446922 2.714909 5.613973 5.874843 3.724664 8.079283 4.564453 4.677595 6.115070 2.434260 5.524824 1.394639 2.788512 0.000000 8.760345 4.468307 4.661785 6.286057 4.281767 1.393365 2.820481 2.261681 2.496164 3.817506 5.698262 4.220159 6.603589 5.128446 5.026106 6.477135 0.000000 6.028286 7.529964 6.552481 7.661505 3.035275 5.686040 5.075795 7.166424 4.746558 3.906844 2.548673 4.658328 1.529212 5.580545 3.800642 5.764460 6.791189 0.000000 9.195291 5.605761 4.866294 6.904938 3.077971 1.382515 3.603981 1.306503 2.498919 2.929370 4.272370 4.826433 5.531560 5.745757 5.507965 7.026821 2.224172 6.023587 0.000000 5.225052 1.356502 1.362948 1.351293 5.340444 4.549705 2.889268 6.553079 3.566684 4.027427 6.152422 2.515299 6.171049 1.502653 3.791248 2.505127 4.997138 6.732985 5.662414 0.000000 2.731432 4.986805 4.954159 4.971059 4.826878 5.736455 3.700825 7.892445 4.439205 4.490669 5.267574 2.427103 4.428841 2.789241 1.388738 2.421062 6.391187 4.056744 6.827754 4.291696 0.000000 1.763082 4.631057 4.604955 4.102533 5.630695 6.352941 4.191674 8.565538 5.002024 5.006263 5.998886 2.789668 5.142475 2.399907 2.397917 1.387787 6.999819 5.078877 7.479082 3.776229 1.390941 0.000000 10.067799 5.656792 5.694660 7.447908 4.896090 2.192632 4.121265 1.390168 3.560355 4.629918 6.236842 5.521196 7.345792 6.424322 6.277752 7.783490 1.360137 7.578833 2.150702 6.197936 7.657340 8.306249 0.000000 7.350014 4.876123 3.245471 5.291602 2.084866 2.713959 3.215900 4.058309 2.151969 1.098494 2.739414 3.731663 3.706508 4.258960 4.455555 5.292940 4.058082 4.731876 2.795769 4.266585 5.448456 5.798087 4.663695 0.000000 5.625146 4.407527 2.984156 4.541057 2.088751 3.373131 2.604183 5.265017 2.124852 1.091403 2.620168 2.452646 2.816789 2.992482 2.940267 3.794786 4.604136 3.664651 3.990237 3.538394 3.749863 4.102735 5.560659 1.768644 0.000000 8.152176 7.848347 6.475945 8.191646 2.020500 4.819110 5.337206 5.590585 4.393354 3.260373 1.093148 5.541739 2.163933 6.487451 5.310968 7.115908 6.085739 2.767266 4.508690 7.156741 6.054721 6.910701 6.448824 3.554124 3.653662 0.000000 7.664046 6.992260 5.285695 7.035340 2.080044 4.606827 4.972350 5.592009 3.996136 2.537468 1.097374 5.091104 2.175696 5.718183 5.203758 6.351802 5.993572 3.499077 4.368941 6.149802 5.887510 6.416825 6.456546 2.438852 2.741659 1.773482 0.000000 5.289343 6.335748 4.946780 6.052580 2.755689 5.248240 4.451145 6.934430 4.081382 2.887624 2.160116 3.879857 1.095340 4.375572 3.549103 4.549853 6.505198 2.166074 5.647334 5.300881 3.756834 4.254708 7.384883 3.476343 2.218996 3.068188 2.521063 0.000000 6.674251 8.009739 6.502697 7.734788 3.385762 6.290629 5.942012 7.599740 5.356682 4.030523 2.125796 5.540959 1.096264 6.123063 5.089746 6.271332 7.603132 2.166310 6.363268 6.995626 5.261406 5.859552 8.277432 4.416607 3.690695 2.501084 2.429448 1.752622 0.000000 4.877978 5.023967 4.994244 5.757005 3.466074 4.179707 2.631031 6.164691 3.137030 3.478389 4.292050 2.142956 3.948333 3.391110 1.082517 3.871009 4.786116 3.373832 5.204708 4.655623 2.146644 3.382391 5.941769 4.566817 3.255657 4.869314 5.112267 3.697544 4.993358 0.000000 2.862782 3.692490 3.687062 2.353094 6.504402 6.681474 4.602267 8.846715 5.409802 5.473596 6.929938 3.414424 6.326151 2.153244 3.869767 1.081268 7.256218 6.682701 7.808024 2.709312 3.400112 2.148834 8.545486 5.946627 4.561464 7.967745 7.045755 5.290801 6.976134 4.952270 0.000000 8.346603 3.927405 4.606994 5.914818 4.854072 2.161420 2.612322 3.321155 2.796467 4.279588 6.284048 3.919631 6.995587 4.759767 4.745503 6.073687 1.075691 7.067856 3.247778 4.652813 6.057987 6.610637 2.234942 4.659327 4.875160 6.752739 6.643579 6.787667 8.041461 4.589461 6.833367 0.000000 7.053617 8.450728 7.462913 8.689534 3.437585 6.144055 5.849568 7.352240 5.398010 4.566448 2.829327 5.595834 2.175892 6.601272 4.739455 6.843156 7.224767 1.095232 6.295506 7.714258 5.061474 6.143526 7.863543 5.314885 4.517740 2.604899 3.805847 3.078667 2.503344 4.151883 7.772891 7.589738 0.000000 5.823229 6.853223 6.130212 7.233108 2.728244 4.975954 4.262257 6.556279 4.056042 3.533755 2.802476 3.925996 2.177242 5.015976 3.004604 5.331873 5.960566 1.092585 5.470184 6.202545 3.496022 4.675223 6.812555 4.506488 3.389250 3.088387 3.828797 2.553112 3.080324 2.390012 6.333304 6.155540 1.767001 0.000000 5.428332 7.874290 6.974644 7.807172 4.018851 6.552481 5.632354 8.163157 5.494550 4.698656 3.497528 4.965386 2.177172 5.734861 3.938889 5.653745 7.615023 1.093913 7.005668 7.004267 3.811501 4.767206 8.494673 5.540549 4.248105 3.784805 4.332497 2.485712 2.531216 3.656656 6.517820 7.783103 1.770004 1.766817 0.000000 9.209671 6.121670 5.020760 7.132546 2.601575 2.159916 4.064031 2.127356 2.818729 2.653576 3.538919 5.094852 4.929546 5.972050 5.683223 7.161855 3.253985 5.593912 1.077303 5.951533 6.916756 7.559383 3.201913 2.324360 3.728396 3.720459 3.497694 5.138433 5.643610 5.392622 7.927875 4.230616 5.805333 5.220920 6.610766 0.000000 2.874905 6.043620 6.005095 6.024908 5.267218 6.465374 4.568863 8.542917 5.222540 5.189562 5.561284 3.406493 4.548075 3.872015 2.147614 3.401830 7.120286 3.863173 7.488921 5.374421 1.082781 2.154176 8.341372 6.191666 4.496288 6.221753 6.291112 4.040003 5.293709 2.475667 4.293912 6.809052 4.776211 3.373036 3.401050 7.532780 0.000000 10.942074 6.300352 6.561382 8.207888 5.947047 3.249044 5.014264 2.159641 4.583910 5.704389 7.284764 6.411691 8.396091 7.284250 7.161301 8.645438 2.194753 8.566251 3.173495 6.994840 8.536603 9.184493 1.079121 5.726247 6.619067 7.444247 7.512819 8.447716 9.331418 6.802625 9.385384 2.754213 8.813471 7.765275 9.476216 4.186355 9.207382 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021405 0.1687716 0.1248607 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 2149.8803450580 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 -0.0421536261 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 2145.5667295875 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 -0.0414546141 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 2150.1323622638 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 -0.0420179163 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 2153.5094014943 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 -0.0424400635 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 2150.6484292699 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 -0.0420956876 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 2152.0357420191 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 -0.0422424413 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 2152.0914642103 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 -0.0422912103 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 2151.3207565456 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 -0.0421907045 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 2151.0679918691 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 -0.0421728643 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 2150.8658861390 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 -0.0421477510 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 2151.1370355797 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 -0.0421874509 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 2151.1452383653 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 -0.0421966571 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 2151.1871164216 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 -0.0422024408 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 2151.2745931542 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 -0.0422114299 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 2151.2869506485 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 -0.0422125476 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 2151.3152278704 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 -0.0422132137 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= 8.02D-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 -1579.70024254827 -1579.89586754130 -0.195624993033 -1580.17511558052 -0.279248039223 -1580.19918095946 -0.024065378934 -1580.21060044800 -0.011419488539 -1580.21106555602 -0.000465108021 -1580.21113464667 -0.000069090652 -1580.21114139397 -0.000006747305 -1580.21114173078 -0.000000336805 -1580.21114180580 -0.000000075017 -1580.21114181085 -0.000000005055 -1580.21114181137 -0.000000000521 -1580.21114181161 -0.000000000234 -1580.21114181142 0.000000000187 -1580.21114181154 -0.000000000124 -1580.21114181 15 1.575514133088e+03 -8.046514859676e+03 2.725564304308e+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. -1.27866089e+00 1.79161011e+00 4.65629359e-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 -0.013221253 0.006679909 0.001557100 0.004775642 -0.012026513 -0.010989724 0.011837147 -0.001078139 0.011498131 -0.012608761 -0.006635543 0.007041540 0.007457751 0.000851197 -0.005825257 -0.002132448 0.000923314 0.000864498 -0.002611104 -0.004423022 -0.006896728 0.015396564 -0.003993708 0.001734035 0.000221326 0.002932750 0.005047576 -0.008359680 -0.007014755 0.003723609 0.001370935 0.008075694 0.008365453 -0.000707796 0.001503892 0.000174191 -0.003027418 0.001472192 0.001915883 -0.001475818 0.000701553 -0.000794121 0.001915138 0.003454912 -0.003623644 -0.004355313 -0.002387370 0.002717286 -0.003957304 -0.004463776 -0.009073008 -0.000137032 0.001707440 -0.003367358 0.000500615 0.008647508 0.013731010 -0.004214480 0.013172993 -0.004108419 0.000911659 0.004553273 -0.002500014 0.006330539 -0.003431892 -0.000470353 0.003124242 -0.007999048 -0.009650354 0.001795055 -0.000410948 0.000412502 0.000540106 0.000640260 -0.001313031 0.001239632 0.000046529 -0.001369569 -0.000033552 -0.001932041 0.000207450 -0.000442598 -0.001877230 -0.000430041 0.000179316 0.001472216 0.001531332 0.001353362 0.000062636 0.000340011 0.000349956 -0.001371482 0.000473541 -0.000460453 0.000541641 0.000564537 0.002130608 0.000919022 0.000249016 0.000098999 -0.002104404 -0.000717200 -0.002007909 0.001445802 -0.000149638 -0.001478784 0.000704087 -0.000309914 -0.000632507 0.000959351 -0.000177936 0.000335616 -0.000318299 -0.000382392 0.015396564 0.004908745 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21489436815 -1580.21489580044 -0.000001432294 -1580.21489578666 0.000000013786 -1580.21489582067 -0.000000034016 -1580.21489582121 -0.000000000532 -1580.21489582170 -0.000000000491 -1580.21489582166 0.000000000041 -1580.21489582163 0.000000000030 -1580.21489582 8 1.574858996960e+03 -8.018125495247e+03 2.711780520962e+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) PT116633.800S Fri Dec 17 17:28:08 2021 -1.26725522e+00 1.73459361e+00 4.79462985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2148958 4.332E-9 6.195E-6 -17.5740188,5.54842,12.0255988,6.9757673,3.611551,4.1094703 C01 [X(C15H15Cl1F3N3O1)] -0.697304 1.9648984 0.7053915 0.000004243 -0.000007856 -0.000007556 0.000004591 -0.000007420 -0.000000701 0.000001565 0.000000942 0.000009399 0.000004546 0.000002125 0.000001135 -0.000010283 0.000011056 0.000004392 -0.000003590 -0.000009132 0.000003788 0.000015249 0.000006534 -0.000005489 0.000009573 -0.000007755 0.000007226 -0.000003844 -0.000004455 0.000006440 0.000006267 0.000004654 0.000007980 0.000005128 -0.000009968 -0.000013272 -0.000001266 -0.000009453 0.000003419 -0.000007555 0.000010798 -0.000001618 -0.000005076 0.000011778 -0.000001576 -0.000003226 -0.000001440 -0.000005332 0.000010127 -0.000010094 -0.000000707 0.000001654 0.000000934 0.000003861 -0.000003301 0.000001880 -0.000006659 -0.000001318 0.000017333 0.000011691 -0.000005128 -0.000003779 0.000007825 0.000007462 -0.000009312 -0.000004644 -0.000013962 0.000003095 -0.000002921 0.000006035 0.000001011 0.000008807 -0.000001877 0.000007501 0.000003563 -0.000001493 0.000000828 -0.000002025 -0.000001445 0.000004026 -0.000001934 -0.000003319 0.000007428 0.000000893 -0.000002605 0.000000367 -0.000005339 -0.000006247 0.000005018 -0.000007874 0.000001365 -0.000005648 -0.000003526 -0.000000335 -0.000003754 -0.000000810 0.000004547 -0.000003388 0.000006233 -0.000002536 0.000001689 -0.000007413 -0.000000888 -0.000002964 -0.000004418 -0.000004243 -0.000000321 -0.000008959 -0.000000999 0.000003985 0.000003562 -0.000001228 -0.000004661 -0.000007322 0.000003413 -0.000001583 0.000009883 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-BELVIS19 PAULAPLA Optimization triflumizole_E CONF163 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 CONF163 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/CONF163/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 1.3565 1.3629 1.3513 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 1.0931 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 1.3909 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 38 113.2953 126.1779 127.3164 106.4985 121.5093 105.7498 117.7674 116.4302 125.7974 108.1098 111.0279 111.8011 109.9198 108.211 107.7312 113.0557 104.8411 109.2303 110.3183 111.0004 108.1167 121.612 119.6638 118.6049 113.0591 109.8871 107.1766 110.1428 110.1069 106.2026 120.6943 119.6448 119.638 121.0425 118.8619 120.095 119.2019 120.3147 120.4823 105.5514 121.6544 132.7924 110.9279 111.1954 111.1095 107.7348 107.9064 107.8132 111.5655 122.3363 126.0881 106.1331 106.5293 112.6365 106.3138 111.9957 112.7408 119.233 120.166 120.6005 119.2518 119.5317 121.2164 110.6343 121.4847 127.8809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 170.79 -68.5623 51.781 -79.7902 159.999 44.3329 -0.3427 178.8894 178.5462 -2.2217 179.3115 -1.1179 0.2331 179.8037 -179.2411 -0.3336 -0.1764 178.731 -176.0321 4.8157 -101.6831 82.3433 0.0431 -178.8146 0.1126 -179.782 69.4464 -51.89 -169.2924 -111.3913 127.2722 9.8699 -61.8252 61.6784 176.6645 55.2037 178.7074 -66.3065 175.0262 -61.4701 53.516 -176.9289 4.8195 -0.914 -179.1655 177.0826 -3.2043 0.9881 -179.2988 -61.8735 57.9999 178.0938 174.764 -65.3627 54.7313 57.9701 177.8434 -62.0626 0.3833 -179.241 178.635 -0.9894 -60.7999 58.7474 178.6014 120.9299 -119.5228 0.3313 -0.5274 179.2069 179.763 -0.5027 -179.7765 0.0963 -0.1528 179.72 -0.217 179.669 -179.7189 0.1672 179.8454 -0.027 0.1123 -179.7601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00146 0.00204 0.00355 0.00411 0.00484 0.00637 0.00729 0.00763 0.01183 0.01535 0.01597 0.01761 0.01873 0.02010 0.02140 0.02237 0.02564 0.02619 0.02710 0.02743 0.03056 0.03402 0.03803 0.04253 0.04472 0.04547 0.04781 0.05156 0.05399 0.05912 0.06107 0.06317 0.07038 0.09258 0.09728 0.09754 0.10605 0.10675 0.10761 0.11240 0.11396 0.11742 0.11904 0.12053 0.12149 0.12454 0.13277 0.13970 0.14129 0.15544 0.15641 0.16862 0.18188 0.18813 0.18931 0.19398 0.20171 0.20687 0.21933 0.22246 0.23178 0.23364 0.23627 0.23797 0.24213 0.24371 0.24952 0.26031 0.27252 0.27791 0.30241 0.30329 0.30778 0.31300 0.32076 0.32342 0.32489 0.32548 0.32799 0.32949 0.33225 0.33721 0.33916 0.34541 0.34930 0.35531 0.35992 0.36145 0.36362 0.36814 0.36983 0.37784 0.38145 0.38897 0.39122 0.39561 0.41814 0.42379 0.44059 0.45362 0.46599 0.46822 0.48621 0.50347 0.51284 0.52515 0.58166 0.77969 Angle between quadratic step and forces= 72.66 degrees. 1 2 0.00034579 0.00000007 0.00000003 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 2.56342 2.57560 2.55357 2.68557 2.72530 2.65682 2.63308 2.61257 2.40149 2.65175 2.46893 2.62704 2.86046 2.07585 2.06245 2.88396 2.06575 2.07374 2.65780 2.64430 2.88979 2.06989 2.07164 2.63549 2.83960 2.62433 2.04566 2.62254 2.04330 2.57029 2.03276 2.06969 2.06469 2.06720 2.03581 2.62850 2.04616 2.03924 1.97738 2.20222 2.22209 1.85875 2.12074 1.84568 2.05543 2.03209 2.19558 1.88687 1.93780 1.95130 1.91846 1.88864 1.88026 1.97319 1.82982 1.90643 1.92542 1.93732 1.88699 2.12253 2.08853 2.07005 1.97325 1.91789 1.87058 1.92236 1.92173 1.85359 2.10651 2.08820 2.08808 2.11259 2.07453 2.09605 2.08047 2.09989 2.10281 1.84222 2.12327 2.31767 1.93606 1.94073 1.93923 1.88033 1.88332 1.88170 1.94719 2.13517 2.20065 1.85237 1.85929 1.96588 1.85553 1.95469 1.96770 2.08101 2.09729 2.10488 2.08134 2.08622 2.11563 1.93093 2.12031 2.23194 2.98085 -1.19664 0.90375 -1.39260 2.79251 0.77375 -0.00598 3.12221 3.11622 -0.03878 3.12958 -0.01951 0.00407 3.13817 -3.12835 -0.00582 -0.00308 3.11944 -3.07234 0.08405 -1.77470 1.43716 0.00075 -3.12090 0.00197 -3.13779 1.21207 -0.90565 -2.95471 -1.94415 2.22132 0.17226 -1.07905 1.07649 3.08338 0.96349 3.11903 -1.15727 3.05478 -1.07286 0.93403 -3.08799 0.08412 -0.01595 -3.12703 3.09067 -0.05592 0.01725 -3.12935 -1.07990 1.01229 3.10832 3.05021 -1.14079 0.95524 1.01177 3.10395 -1.08320 0.00669 -3.12835 3.11777 -0.01727 -1.06116 1.02534 3.11718 2.11063 -2.08607 0.00578 -0.00920 3.12775 3.13746 -0.00877 -3.13769 0.00168 -0.00267 3.13671 -0.00379 3.13582 -3.13669 0.00292 3.13889 -0.00047 0.00196 -3.13741 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00002 -0.00004 0.00000 -0.00001 -0.00004 -0.00006 -0.00004 -0.00005 -0.00004 0.00002 0.00002 -0.00002 -0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00011 0.00002 -0.00000 0.00011 -0.00002 0.00001 -0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00005 -0.00004 -0.00002 -0.00002 -0.00005 0.00005 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00019 0.00027 0.00029 -0.00011 -0.00012 -0.00013 -0.00020 0.00002 -0.00034 -0.00012 -0.00007 -0.00009 0.00005 0.00003 0.00005 0.00009 -0.00007 -0.00003 -0.00023 -0.00047 0.00070 0.00068 0.00005 0.00001 -0.00002 -0.00001 0.00039 0.00037 0.00032 0.00063 0.00061 0.00055 -0.00002 -0.00008 -0.00006 -0.00001 -0.00007 -0.00005 -0.00003 -0.00009 -0.00007 -0.00012 -0.00020 -0.00010 -0.00018 0.00012 0.00008 0.00010 0.00006 -0.00014 -0.00015 -0.00016 -0.00006 -0.00006 -0.00007 -0.00008 -0.00009 -0.00010 0.00003 0.00002 0.00011 0.00009 0.00035 0.00035 0.00035 0.00027 0.00028 0.00028 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00005 0.00005 0.00007 -0.00002 -0.00004 0.00000 -0.00001 -0.00004 -0.00006 -0.00004 -0.00005 3.33170 2.56344 2.57562 2.55355 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 2.20223 2.22207 1.85876 2.12073 1.84568 2.05541 2.03210 2.19559 1.88676 1.93782 1.95130 1.91858 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 1.85237 1.85929 1.96586 1.85552 1.95472 1.96769 2.08103 2.09729 2.10486 2.08135 2.08624 2.11559 1.93094 2.12032 2.23192 2.98104 -1.19637 0.90403 -1.39271 2.79239 0.77363 -0.00618 3.12223 3.11588 -0.03890 3.12951 -0.01960 0.00412 3.13820 -3.12829 -0.00573 -0.00314 3.11942 -3.07257 0.08358 -1.77400 1.43784 0.00080 -3.12089 0.00195 -3.13779 1.21246 -0.90528 -2.95439 -1.94351 2.22193 0.17281 -1.07908 1.07641 3.08331 0.96348 3.11896 -1.15732 3.05476 -1.07294 0.93396 -3.08812 0.08392 -0.01606 -3.12721 3.09080 -0.05584 0.01734 -3.12930 -1.08004 1.01214 3.10816 3.05015 -1.14086 0.95517 1.01169 3.10387 -1.08330 0.00672 -3.12833 3.11788 -0.01718 -1.06081 1.02569 3.11754 2.11090 -2.08579 0.00606 -0.00922 3.12773 3.13748 -0.00875 -3.13766 0.00173 -0.00262 3.13677 -0.00381 3.13578 -3.13668 0.00290 3.13885 -0.00053 0.00192 -3.13746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001425 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.106645e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.3565 1.3629 1.3513 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 1.0931 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 1.3909 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 38 113.2953 126.1779 127.3164 106.4985 121.5093 105.7498 117.7674 116.4302 125.7974 108.1098 111.0279 111.8011 109.9198 108.211 107.7312 113.0557 104.8411 109.2303 110.3183 111.0004 108.1167 121.612 119.6638 118.6049 113.0591 109.8871 107.1766 110.1428 110.1069 106.2026 120.6943 119.6448 119.638 121.0425 118.8619 120.095 119.2019 120.3147 120.4823 105.5514 121.6544 132.7924 110.9279 111.1954 111.1095 107.7348 107.9064 107.8132 111.5655 122.3363 126.0881 106.1331 106.5293 112.6365 106.3138 111.9957 112.7408 119.233 120.166 120.6005 119.2518 119.5317 121.2164 110.6343 121.4847 127.8809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 170.79 -68.5623 51.781 -79.7902 159.999 44.3329 -0.3427 178.8894 178.5462 -2.2217 179.3115 -1.1179 0.2331 179.8037 -179.2411 -0.3336 -0.1764 178.731 -176.0321 4.8157 -101.6831 82.3433 0.0431 -178.8146 0.1126 -179.782 69.4464 -51.89 -169.2924 -111.3913 127.2722 9.8699 -61.8252 61.6784 176.6645 55.2037 178.7074 -66.3065 175.0262 -61.4701 53.516 -176.9289 4.8195 -0.914 -179.1655 177.0826 -3.2043 0.9881 -179.2988 -61.8735 57.9999 178.0938 174.764 -65.3627 54.7313 57.9701 177.8434 -62.0626 0.3833 -179.241 178.635 -0.9894 -60.7999 58.7474 178.6014 120.9299 -119.5228 0.3313 -0.5274 179.2069 179.763 -0.5027 -179.7765 0.0963 -0.1528 179.72 -0.217 179.669 -179.7189 0.1672 179.8454 -0.027 0.1123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2151.3152278704 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 -0.0422132137 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.114242 0.000000 6.085448 2.173752 0.000000 5.192931 2.170048 2.172166 0.000000 7.134288 5.900332 4.727975 6.491102 0.000000 8.102319 4.409025 3.991133 5.855339 2.979625 0.000000 5.954672 2.927370 2.961108 4.228684 3.344529 2.292674 0.000000 10.307531 6.267020 5.810035 7.788168 4.307212 2.223990 4.499966 0.000000 6.737571 3.750435 3.126150 4.878806 2.376601 1.405926 1.270814 3.579790 0.000000 6.602387 4.635236 3.316337 5.163369 1.421144 2.482413 2.481238 4.219959 1.513688 0.000000 7.272804 6.926940 5.477658 7.141252 1.442166 4.362939 4.581691 5.487682 3.694334 2.391767 0.000000 4.552728 2.994837 2.970835 3.673575 3.733054 3.608273 1.403246 5.831228 2.334110 2.891554 4.668055 0.000000 6.170795 7.101787 5.743207 7.023892 2.476446 5.328108 4.894991 6.775168 4.351168 3.129778 1.526126 4.538494 0.000000 4.022056 2.380571 2.376915 2.377774 4.753504 4.560097 2.452789 6.748862 3.316621 3.673138 5.501733 1.406448 5.250789 0.000000 4.021547 4.306590 4.277326 4.789498 3.801373 4.387654 2.422960 6.531349 3.149377 3.438682 4.549283 1.399305 4.089222 2.412597 0.000000 2.725003 3.459058 3.446922 2.714909 5.613973 5.874843 3.724664 8.079283 4.564453 4.677595 6.115070 2.434260 5.524824 1.394639 2.788512 0.000000 8.760345 4.468307 4.661785 6.286057 4.281767 1.393365 2.820481 2.261681 2.496164 3.817506 5.698262 4.220159 6.603589 5.128446 5.026106 6.477135 0.000000 6.028286 7.529964 6.552481 7.661505 3.035275 5.686040 5.075795 7.166424 4.746558 3.906844 2.548673 4.658328 1.529212 5.580545 3.800642 5.764460 6.791189 0.000000 9.195291 5.605761 4.866294 6.904938 3.077971 1.382515 3.603981 1.306503 2.498919 2.929370 4.272370 4.826433 5.531560 5.745757 5.507965 7.026821 2.224172 6.023587 0.000000 5.225052 1.356502 1.362948 1.351293 5.340444 4.549705 2.889268 6.553079 3.566684 4.027427 6.152422 2.515299 6.171049 1.502653 3.791248 2.505127 4.997138 6.732985 5.662414 0.000000 2.731432 4.986805 4.954159 4.971059 4.826878 5.736455 3.700825 7.892445 4.439205 4.490669 5.267574 2.427103 4.428841 2.789241 1.388738 2.421062 6.391187 4.056744 6.827754 4.291696 0.000000 1.763082 4.631057 4.604955 4.102533 5.630695 6.352941 4.191674 8.565538 5.002024 5.006263 5.998886 2.789668 5.142475 2.399907 2.397917 1.387787 6.999819 5.078877 7.479082 3.776229 1.390941 0.000000 10.067799 5.656792 5.694660 7.447908 4.896090 2.192632 4.121265 1.390168 3.560355 4.629918 6.236842 5.521196 7.345792 6.424322 6.277752 7.783490 1.360137 7.578833 2.150702 6.197936 7.657340 8.306249 0.000000 7.350014 4.876123 3.245471 5.291602 2.084866 2.713959 3.215900 4.058309 2.151969 1.098494 2.739414 3.731663 3.706508 4.258960 4.455555 5.292940 4.058082 4.731876 2.795769 4.266585 5.448456 5.798087 4.663695 0.000000 5.625146 4.407527 2.984156 4.541057 2.088751 3.373131 2.604183 5.265017 2.124852 1.091403 2.620168 2.452646 2.816789 2.992482 2.940267 3.794786 4.604136 3.664651 3.990237 3.538394 3.749863 4.102735 5.560659 1.768644 0.000000 8.152176 7.848347 6.475945 8.191646 2.020500 4.819110 5.337206 5.590585 4.393354 3.260373 1.093148 5.541739 2.163933 6.487451 5.310968 7.115908 6.085739 2.767266 4.508690 7.156741 6.054721 6.910701 6.448824 3.554124 3.653662 0.000000 7.664046 6.992260 5.285695 7.035340 2.080044 4.606827 4.972350 5.592009 3.996136 2.537468 1.097374 5.091104 2.175696 5.718183 5.203758 6.351802 5.993572 3.499077 4.368941 6.149802 5.887510 6.416825 6.456546 2.438852 2.741659 1.773482 0.000000 5.289343 6.335748 4.946780 6.052580 2.755689 5.248240 4.451145 6.934430 4.081382 2.887624 2.160116 3.879857 1.095340 4.375572 3.549103 4.549853 6.505198 2.166074 5.647334 5.300881 3.756834 4.254708 7.384883 3.476343 2.218996 3.068188 2.521063 0.000000 6.674251 8.009739 6.502697 7.734788 3.385762 6.290629 5.942012 7.599740 5.356682 4.030523 2.125796 5.540959 1.096264 6.123063 5.089746 6.271332 7.603132 2.166310 6.363268 6.995626 5.261406 5.859552 8.277432 4.416607 3.690695 2.501084 2.429448 1.752622 0.000000 4.877978 5.023967 4.994244 5.757005 3.466074 4.179707 2.631031 6.164691 3.137030 3.478389 4.292050 2.142956 3.948333 3.391110 1.082517 3.871009 4.786116 3.373832 5.204708 4.655623 2.146644 3.382391 5.941769 4.566817 3.255657 4.869314 5.112267 3.697544 4.993358 0.000000 2.862782 3.692490 3.687062 2.353094 6.504402 6.681474 4.602267 8.846715 5.409802 5.473596 6.929938 3.414424 6.326151 2.153244 3.869767 1.081268 7.256218 6.682701 7.808024 2.709312 3.400112 2.148834 8.545486 5.946627 4.561464 7.967745 7.045755 5.290801 6.976134 4.952270 0.000000 8.346603 3.927405 4.606994 5.914818 4.854072 2.161420 2.612322 3.321155 2.796467 4.279588 6.284048 3.919631 6.995587 4.759767 4.745503 6.073687 1.075691 7.067856 3.247778 4.652813 6.057987 6.610637 2.234942 4.659327 4.875160 6.752739 6.643579 6.787667 8.041461 4.589461 6.833367 0.000000 7.053617 8.450728 7.462913 8.689534 3.437585 6.144055 5.849568 7.352240 5.398010 4.566448 2.829327 5.595834 2.175892 6.601272 4.739455 6.843156 7.224767 1.095232 6.295506 7.714258 5.061474 6.143526 7.863543 5.314885 4.517740 2.604899 3.805847 3.078667 2.503344 4.151883 7.772891 7.589738 0.000000 5.823229 6.853223 6.130212 7.233108 2.728244 4.975954 4.262257 6.556279 4.056042 3.533755 2.802476 3.925996 2.177242 5.015976 3.004604 5.331873 5.960566 1.092585 5.470184 6.202545 3.496022 4.675223 6.812555 4.506488 3.389250 3.088387 3.828797 2.553112 3.080324 2.390012 6.333304 6.155540 1.767001 0.000000 5.428332 7.874290 6.974644 7.807172 4.018851 6.552481 5.632354 8.163157 5.494550 4.698656 3.497528 4.965386 2.177172 5.734861 3.938889 5.653745 7.615023 1.093913 7.005668 7.004267 3.811501 4.767206 8.494673 5.540549 4.248105 3.784805 4.332497 2.485712 2.531216 3.656656 6.517820 7.783103 1.770004 1.766817 0.000000 9.209671 6.121670 5.020760 7.132546 2.601575 2.159916 4.064031 2.127356 2.818729 2.653576 3.538919 5.094852 4.929546 5.972050 5.683223 7.161855 3.253985 5.593912 1.077303 5.951533 6.916756 7.559383 3.201913 2.324360 3.728396 3.720459 3.497694 5.138433 5.643610 5.392622 7.927875 4.230616 5.805333 5.220920 6.610766 0.000000 2.874905 6.043620 6.005095 6.024908 5.267218 6.465374 4.568863 8.542917 5.222540 5.189562 5.561284 3.406493 4.548075 3.872015 2.147614 3.401830 7.120286 3.863173 7.488921 5.374421 1.082781 2.154176 8.341372 6.191666 4.496288 6.221753 6.291112 4.040003 5.293709 2.475667 4.293912 6.809052 4.776211 3.373036 3.401050 7.532780 0.000000 10.942074 6.300352 6.561382 8.207888 5.947047 3.249044 5.014264 2.159641 4.583910 5.704389 7.284764 6.411691 8.396091 7.284250 7.161301 8.645438 2.194753 8.566251 3.173495 6.994840 8.536603 9.184493 1.079121 5.726247 6.619067 7.444247 7.512819 8.447716 9.331418 6.802625 9.385384 2.754213 8.813471 7.765275 9.476216 4.186355 9.207382 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021405 0.1687716 0.1248607 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= 8.02D-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 -1580.21489582176 -1580.21489582 1 1.574858996821e+03 -8.018125494085e+03 2.711780519939e+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= 1.95D-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. 391.919 -14.778 258.897 1.599 -3.773 225.614 410.162 -9.827 288.630 -1.085 -6.950 261.708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80718.300S Fri Dec 17 18:52:21 2021 -1.26725448e+00 1.73459373e+00 4.79463317e-01 3.91918921e+02 -1.47776286e+01 2.58897047e+02 1.59907141e+00 -3.77295885e+00 2.25613636e+02 -6.9093 -4.8133 -0.0022 -0.0020 -0.0009 7.4329 22.9973 25.5370 30.8025 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 22.7702 25.3895 30.3244 37.9522 47.4208 48.7836 63.7010 93.7605 117.5226 123.4325 136.1907 151.6304 178.2625 201.8412 224.2893 235.9258 263.0880 269.4594 289.7278 316.7169 346.2235 358.1269 373.6622 386.3019 441.6346 476.2377 491.1735 498.7718 520.5067 549.0214 590.0774 613.0995 615.0831 655.1050 657.4984 662.9768 686.4441 731.5248 754.5229 763.6089 781.3334 798.9633 828.0558 852.1323 863.2420 871.4018 891.3066 900.1579 908.7456 914.3031 962.8507 984.5356 995.6342 1025.2783 1034.5196 1050.3890 1057.7365 1071.8191 1084.1851 1087.3833 1111.8542 1118.7400 1121.4957 1145.6058 1165.9377 1177.2295 1230.1721 1253.9396 1267.5432 1284.1494 1292.2388 1302.5770 1309.4091 1321.9694 1334.4740 1338.0473 1373.3225 1402.8625 1412.5168 1424.6436 1437.4110 1438.7879 1477.0907 1481.8254 1492.8936 1498.3185 1500.4310 1509.5549 1529.2776 1562.5537 1599.1040 1634.1383 1725.4440 3004.0647 3007.5887 3020.9733 3025.3090 3049.4390 3077.8407 3082.7116 3089.3451 3101.6017 3195.0554 3207.5177 3217.1388 3244.9908 3268.4040 3291.8571 4.9775 5.9468 3.8518 9.1672 11.5453 4.9431 4.3601 3.4220 6.6142 4.5417 6.9846 9.6393 2.4236 3.7604 2.6135 2.2931 5.6950 4.5281 6.8463 4.2867 13.6809 8.6463 3.8911 2.1645 4.8874 7.2385 4.7056 3.2782 5.7689 3.7808 6.4155 6.3094 4.0514 5.0870 3.4221 6.2306 9.8566 3.7796 1.2843 5.0660 1.8203 2.4766 1.5137 2.8510 2.3067 3.2077 1.3877 1.4667 1.6493 6.2180 1.9919 1.3457 4.3081 2.2296 2.3273 10.2688 5.3458 1.6014 8.1165 3.7986 2.0204 1.8121 2.4820 3.0714 1.4802 1.9914 3.2874 1.3157 4.4538 1.2852 1.2183 1.3799 1.1991 8.3902 5.7923 2.2975 1.3458 1.2999 1.2638 3.1572 2.1848 2.3338 1.0607 1.0502 1.0811 1.1039 2.9105 2.9315 1.0839 4.7181 8.0702 6.3390 10.9544 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 0.0153 0.0069 0.0104 0.0177 0.0538 0.0408 0.0763 0.1306 0.0454 0.0903 0.0775 0.0752 0.2322 0.1937 0.3386 0.2533 0.9662 0.6534 0.3201 0.1903 0.5616 0.9673 0.6689 0.4805 0.9209 0.6715 1.3161 1.3973 0.9031 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0.0403604 0.0213266 0.1524277 0.1193734 0.0014724 -0.0460959 0.010359 0.1976422 -0.0480826 -0.025764 -0.0531239 0.161613 -0.0951859 -0.1723226 0.0370567 -0.1315883 -0.0416831 0.0541618 -0.0071538 0.0270077 0.0475805 0.0987137 0.007011 0.0072257 -0.0057144 -0.0229166 -0.1306614 -0.0172618 -0.0991536 -0.104482 -0.1177368 0.1494027 -0.0330913 0.1251847 -0.0043253 0.0474428 -0.0113195 0.0444688 0.0514427 0.1380019 0.0074621 0.0023073 0.012164 0.1544085 -0.061181 0.0187857 -0.0547839 0.12404 0.1137994 0.0392597 -0.0014426 0.0457329 0.0266905 0.0594179 0.0168594 0.0521647 0.1479776 0.0936913 0.0662978 0.0336353 0.0457245 0.1053335 -0.1067221 0.0171326 -0.1026316 0.0897858 371.5535296|-49.9687984|279.5989803|-3.4437667|1.5984981|225.2770933 0.000004237 -0.000007851 -0.000007555 0.000004596 -0.000007434 -0.000000716 0.000001560 0.000000939 0.000009391 0.000004546 0.000002124 0.000001130 -0.000010293 0.000011047 0.000004397 -0.000003617 -0.000009122 0.000003791 0.000015231 0.000006523 -0.000005548 0.000009534 -0.000007758 0.000007206 -0.000003852 -0.000004441 0.000006497 0.000006278 0.000004683 0.000007983 0.000005128 -0.000009964 -0.000013272 -0.000001288 -0.000009460 0.000003447 -0.000007546 0.000010780 -0.000001606 -0.000005112 0.000011801 -0.000001571 -0.000003229 -0.000001413 -0.000005352 0.000010126 -0.000010059 -0.000000717 0.000001656 0.000000905 0.000003820 -0.000003300 0.000001876 -0.000006658 -0.000001226 0.000017297 0.000011693 -0.000005117 -0.000003772 0.000007853 0.000007420 -0.000009318 -0.000004631 -0.000013892 0.000003034 -0.000002923 0.000006072 0.000001035 0.000008852 -0.000001877 0.000007498 0.000003563 -0.000001494 0.000000825 -0.000002027 -0.000001448 0.000004022 -0.000001934 -0.000003321 0.000007432 0.000000885 -0.000002604 0.000000370 -0.000005342 -0.000006248 0.000005020 -0.000007875 0.000001371 -0.000005647 -0.000003529 -0.000000324 -0.000003750 -0.000000815 0.000004533 -0.000003389 0.000006227 -0.000002532 0.000001692 -0.000007415 -0.000000888 -0.000002966 -0.000004421 -0.000004251 -0.000000315 -0.000008961 -0.000001007 0.000003995 0.000003571 -0.000001225 -0.000004667 -0.000007321 0.000003402 -0.000001578 0.000009886 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 17-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 CONF163 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 2151.3152278704 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 -0.0422132137 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.114242 0.000000 6.085448 2.173752 0.000000 5.192931 2.170048 2.172166 0.000000 7.134288 5.900332 4.727975 6.491102 0.000000 8.102319 4.409025 3.991133 5.855339 2.979625 0.000000 5.954672 2.927370 2.961108 4.228684 3.344529 2.292674 0.000000 10.307531 6.267020 5.810035 7.788168 4.307212 2.223990 4.499966 0.000000 6.737571 3.750435 3.126150 4.878806 2.376601 1.405926 1.270814 3.579790 0.000000 6.602387 4.635236 3.316337 5.163369 1.421144 2.482413 2.481238 4.219959 1.513688 0.000000 7.272804 6.926940 5.477658 7.141252 1.442166 4.362939 4.581691 5.487682 3.694334 2.391767 0.000000 4.552728 2.994837 2.970835 3.673575 3.733054 3.608273 1.403246 5.831228 2.334110 2.891554 4.668055 0.000000 6.170795 7.101787 5.743207 7.023892 2.476446 5.328108 4.894991 6.775168 4.351168 3.129778 1.526126 4.538494 0.000000 4.022056 2.380571 2.376915 2.377774 4.753504 4.560097 2.452789 6.748862 3.316621 3.673138 5.501733 1.406448 5.250789 0.000000 4.021547 4.306590 4.277326 4.789498 3.801373 4.387654 2.422960 6.531349 3.149377 3.438682 4.549283 1.399305 4.089222 2.412597 0.000000 2.725003 3.459058 3.446922 2.714909 5.613973 5.874843 3.724664 8.079283 4.564453 4.677595 6.115070 2.434260 5.524824 1.394639 2.788512 0.000000 8.760345 4.468307 4.661785 6.286057 4.281767 1.393365 2.820481 2.261681 2.496164 3.817506 5.698262 4.220159 6.603589 5.128446 5.026106 6.477135 0.000000 6.028286 7.529964 6.552481 7.661505 3.035275 5.686040 5.075795 7.166424 4.746558 3.906844 2.548673 4.658328 1.529212 5.580545 3.800642 5.764460 6.791189 0.000000 9.195291 5.605761 4.866294 6.904938 3.077971 1.382515 3.603981 1.306503 2.498919 2.929370 4.272370 4.826433 5.531560 5.745757 5.507965 7.026821 2.224172 6.023587 0.000000 5.225052 1.356502 1.362948 1.351293 5.340444 4.549705 2.889268 6.553079 3.566684 4.027427 6.152422 2.515299 6.171049 1.502653 3.791248 2.505127 4.997138 6.732985 5.662414 0.000000 2.731432 4.986805 4.954159 4.971059 4.826878 5.736455 3.700825 7.892445 4.439205 4.490669 5.267574 2.427103 4.428841 2.789241 1.388738 2.421062 6.391187 4.056744 6.827754 4.291696 0.000000 1.763082 4.631057 4.604955 4.102533 5.630695 6.352941 4.191674 8.565538 5.002024 5.006263 5.998886 2.789668 5.142475 2.399907 2.397917 1.387787 6.999819 5.078877 7.479082 3.776229 1.390941 0.000000 10.067799 5.656792 5.694660 7.447908 4.896090 2.192632 4.121265 1.390168 3.560355 4.629918 6.236842 5.521196 7.345792 6.424322 6.277752 7.783490 1.360137 7.578833 2.150702 6.197936 7.657340 8.306249 0.000000 7.350014 4.876123 3.245471 5.291602 2.084866 2.713959 3.215900 4.058309 2.151969 1.098494 2.739414 3.731663 3.706508 4.258960 4.455555 5.292940 4.058082 4.731876 2.795769 4.266585 5.448456 5.798087 4.663695 0.000000 5.625146 4.407527 2.984156 4.541057 2.088751 3.373131 2.604183 5.265017 2.124852 1.091403 2.620168 2.452646 2.816789 2.992482 2.940267 3.794786 4.604136 3.664651 3.990237 3.538394 3.749863 4.102735 5.560659 1.768644 0.000000 8.152176 7.848347 6.475945 8.191646 2.020500 4.819110 5.337206 5.590585 4.393354 3.260373 1.093148 5.541739 2.163933 6.487451 5.310968 7.115908 6.085739 2.767266 4.508690 7.156741 6.054721 6.910701 6.448824 3.554124 3.653662 0.000000 7.664046 6.992260 5.285695 7.035340 2.080044 4.606827 4.972350 5.592009 3.996136 2.537468 1.097374 5.091104 2.175696 5.718183 5.203758 6.351802 5.993572 3.499077 4.368941 6.149802 5.887510 6.416825 6.456546 2.438852 2.741659 1.773482 0.000000 5.289343 6.335748 4.946780 6.052580 2.755689 5.248240 4.451145 6.934430 4.081382 2.887624 2.160116 3.879857 1.095340 4.375572 3.549103 4.549853 6.505198 2.166074 5.647334 5.300881 3.756834 4.254708 7.384883 3.476343 2.218996 3.068188 2.521063 0.000000 6.674251 8.009739 6.502697 7.734788 3.385762 6.290629 5.942012 7.599740 5.356682 4.030523 2.125796 5.540959 1.096264 6.123063 5.089746 6.271332 7.603132 2.166310 6.363268 6.995626 5.261406 5.859552 8.277432 4.416607 3.690695 2.501084 2.429448 1.752622 0.000000 4.877978 5.023967 4.994244 5.757005 3.466074 4.179707 2.631031 6.164691 3.137030 3.478389 4.292050 2.142956 3.948333 3.391110 1.082517 3.871009 4.786116 3.373832 5.204708 4.655623 2.146644 3.382391 5.941769 4.566817 3.255657 4.869314 5.112267 3.697544 4.993358 0.000000 2.862782 3.692490 3.687062 2.353094 6.504402 6.681474 4.602267 8.846715 5.409802 5.473596 6.929938 3.414424 6.326151 2.153244 3.869767 1.081268 7.256218 6.682701 7.808024 2.709312 3.400112 2.148834 8.545486 5.946627 4.561464 7.967745 7.045755 5.290801 6.976134 4.952270 0.000000 8.346603 3.927405 4.606994 5.914818 4.854072 2.161420 2.612322 3.321155 2.796467 4.279588 6.284048 3.919631 6.995587 4.759767 4.745503 6.073687 1.075691 7.067856 3.247778 4.652813 6.057987 6.610637 2.234942 4.659327 4.875160 6.752739 6.643579 6.787667 8.041461 4.589461 6.833367 0.000000 7.053617 8.450728 7.462913 8.689534 3.437585 6.144055 5.849568 7.352240 5.398010 4.566448 2.829327 5.595834 2.175892 6.601272 4.739455 6.843156 7.224767 1.095232 6.295506 7.714258 5.061474 6.143526 7.863543 5.314885 4.517740 2.604899 3.805847 3.078667 2.503344 4.151883 7.772891 7.589738 0.000000 5.823229 6.853223 6.130212 7.233108 2.728244 4.975954 4.262257 6.556279 4.056042 3.533755 2.802476 3.925996 2.177242 5.015976 3.004604 5.331873 5.960566 1.092585 5.470184 6.202545 3.496022 4.675223 6.812555 4.506488 3.389250 3.088387 3.828797 2.553112 3.080324 2.390012 6.333304 6.155540 1.767001 0.000000 5.428332 7.874290 6.974644 7.807172 4.018851 6.552481 5.632354 8.163157 5.494550 4.698656 3.497528 4.965386 2.177172 5.734861 3.938889 5.653745 7.615023 1.093913 7.005668 7.004267 3.811501 4.767206 8.494673 5.540549 4.248105 3.784805 4.332497 2.485712 2.531216 3.656656 6.517820 7.783103 1.770004 1.766817 0.000000 9.209671 6.121670 5.020760 7.132546 2.601575 2.159916 4.064031 2.127356 2.818729 2.653576 3.538919 5.094852 4.929546 5.972050 5.683223 7.161855 3.253985 5.593912 1.077303 5.951533 6.916756 7.559383 3.201913 2.324360 3.728396 3.720459 3.497694 5.138433 5.643610 5.392622 7.927875 4.230616 5.805333 5.220920 6.610766 0.000000 2.874905 6.043620 6.005095 6.024908 5.267218 6.465374 4.568863 8.542917 5.222540 5.189562 5.561284 3.406493 4.548075 3.872015 2.147614 3.401830 7.120286 3.863173 7.488921 5.374421 1.082781 2.154176 8.341372 6.191666 4.496288 6.221753 6.291112 4.040003 5.293709 2.475667 4.293912 6.809052 4.776211 3.373036 3.401050 7.532780 0.000000 10.942074 6.300352 6.561382 8.207888 5.947047 3.249044 5.014264 2.159641 4.583910 5.704389 7.284764 6.411691 8.396091 7.284250 7.161301 8.645438 2.194753 8.566251 3.173495 6.994840 8.536603 9.184493 1.079121 5.726247 6.619067 7.444247 7.512819 8.447716 9.331418 6.802625 9.385384 2.754213 8.813471 7.765275 9.476216 4.186355 9.207382 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021405 0.1687716 0.1248607 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= 8.02D-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 -1580.21489582154 -1580.21489582165 -0.000000000104 -1580.21489582 2 1.574858996922e+03 -8.018125491982e+03 2.711780517736e+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. PT1202.400S Fri Dec 17 18:53:42 2021 GINC-BELVIS19 PAULAPLA 17-Dec-2021 0 Wavefunction triflumizole_E CONF163 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2148958 RMSD=5.451e-09 Dipole=-0.6973037,1.9648983,0.7053916 Quadrupole=-17.5740136,5.5484175,12.0255961,6.9757648,3.6115502,4.1094707 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5908591498 2.1341465018 -0.3231224958 0 -1.2205589994 -2.9671854702 -0.3611230345 0 -0.5454953035 -2.0373727597 1.4841239228 0 -2.657147131 -2.4451660113 1.1792721186 0 2.4463790598 1.5353289065 0.6852248646 0 2.803896168 -1.1721472697 -0.5063791488 0 0.5913913589 -0.7372256407 -0.9211337289 0 4.9362527535 -1.798875634 -0.4263888001 0 1.6057314788 -0.5077488291 -0.1907763159 0 1.6412465468 0.4107356418 1.0118775028 0 2.3881631184 2.5846133731 1.6728766705 0 -0.6202833253 -0.0562005885 -0.7283915967 0 1.1391299649 3.4528167153 1.5495878376 0 -1.7051532998 -0.655527344 -0.0635910224 0 -0.7931557265 1.2188291629 -1.2783631508 0 -2.9216742595 0.0148515539 0.0616547479 0 2.9932144436 -2.075277978 -1.5504006197 0 1.0510496229 4.1890355753 0.2121605542 0 4.023735704 -1.0493228643 0.132567863 0 -1.5397174657 -2.0162417653 0.5520808939 0 -2.0008651811 1.8935244555 -1.1566396537 0 -3.0554096671 1.2830451525 -0.4858425031 0 4.2999927219 -2.4458019007 -1.479587719 0 2.0469577591 -0.1255268333 1.880502306 0 0.6164226963 0.7012608328 1.2495570933 0 3.2856514695 3.1837361381 1.4981193508 0 2.4626094126 2.1426673695 2.6745613314 0 0.243549601 2.8411589251 1.7031495732 0 1.1628248146 4.1732723098 2.3755278427 0 0.0355683854 1.6792495817 -1.8009259648 0 -3.7478623832 -0.4467165737 0.5846347989 0 2.1897000165 -2.3526041958 -2.2096174036 0 1.8953762952 4.8753212371 0.0870290753 0 1.0646003659 3.4883936745 -0.6260870449 0 0.1292037154 4.7740664157 0.1444456285 0 4.1702951525 -0.3916874595 0.9731732502 0 -2.1149751873 2.8849819695 -1.576647398 0 4.8277825451 -3.1384853096 -2.1168714271 Gaussian 16 17-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 CONF163 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 2151.3152278704 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 -0.0422132137 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.114242 0.000000 6.085448 2.173752 0.000000 5.192931 2.170048 2.172166 0.000000 7.134288 5.900332 4.727975 6.491102 0.000000 8.102319 4.409025 3.991133 5.855339 2.979625 0.000000 5.954672 2.927370 2.961108 4.228684 3.344529 2.292674 0.000000 10.307531 6.267020 5.810035 7.788168 4.307212 2.223990 4.499966 0.000000 6.737571 3.750435 3.126150 4.878806 2.376601 1.405926 1.270814 3.579790 0.000000 6.602387 4.635236 3.316337 5.163369 1.421144 2.482413 2.481238 4.219959 1.513688 0.000000 7.272804 6.926940 5.477658 7.141252 1.442166 4.362939 4.581691 5.487682 3.694334 2.391767 0.000000 4.552728 2.994837 2.970835 3.673575 3.733054 3.608273 1.403246 5.831228 2.334110 2.891554 4.668055 0.000000 6.170795 7.101787 5.743207 7.023892 2.476446 5.328108 4.894991 6.775168 4.351168 3.129778 1.526126 4.538494 0.000000 4.022056 2.380571 2.376915 2.377774 4.753504 4.560097 2.452789 6.748862 3.316621 3.673138 5.501733 1.406448 5.250789 0.000000 4.021547 4.306590 4.277326 4.789498 3.801373 4.387654 2.422960 6.531349 3.149377 3.438682 4.549283 1.399305 4.089222 2.412597 0.000000 2.725003 3.459058 3.446922 2.714909 5.613973 5.874843 3.724664 8.079283 4.564453 4.677595 6.115070 2.434260 5.524824 1.394639 2.788512 0.000000 8.760345 4.468307 4.661785 6.286057 4.281767 1.393365 2.820481 2.261681 2.496164 3.817506 5.698262 4.220159 6.603589 5.128446 5.026106 6.477135 0.000000 6.028286 7.529964 6.552481 7.661505 3.035275 5.686040 5.075795 7.166424 4.746558 3.906844 2.548673 4.658328 1.529212 5.580545 3.800642 5.764460 6.791189 0.000000 9.195291 5.605761 4.866294 6.904938 3.077971 1.382515 3.603981 1.306503 2.498919 2.929370 4.272370 4.826433 5.531560 5.745757 5.507965 7.026821 2.224172 6.023587 0.000000 5.225052 1.356502 1.362948 1.351293 5.340444 4.549705 2.889268 6.553079 3.566684 4.027427 6.152422 2.515299 6.171049 1.502653 3.791248 2.505127 4.997138 6.732985 5.662414 0.000000 2.731432 4.986805 4.954159 4.971059 4.826878 5.736455 3.700825 7.892445 4.439205 4.490669 5.267574 2.427103 4.428841 2.789241 1.388738 2.421062 6.391187 4.056744 6.827754 4.291696 0.000000 1.763082 4.631057 4.604955 4.102533 5.630695 6.352941 4.191674 8.565538 5.002024 5.006263 5.998886 2.789668 5.142475 2.399907 2.397917 1.387787 6.999819 5.078877 7.479082 3.776229 1.390941 0.000000 10.067799 5.656792 5.694660 7.447908 4.896090 2.192632 4.121265 1.390168 3.560355 4.629918 6.236842 5.521196 7.345792 6.424322 6.277752 7.783490 1.360137 7.578833 2.150702 6.197936 7.657340 8.306249 0.000000 7.350014 4.876123 3.245471 5.291602 2.084866 2.713959 3.215900 4.058309 2.151969 1.098494 2.739414 3.731663 3.706508 4.258960 4.455555 5.292940 4.058082 4.731876 2.795769 4.266585 5.448456 5.798087 4.663695 0.000000 5.625146 4.407527 2.984156 4.541057 2.088751 3.373131 2.604183 5.265017 2.124852 1.091403 2.620168 2.452646 2.816789 2.992482 2.940267 3.794786 4.604136 3.664651 3.990237 3.538394 3.749863 4.102735 5.560659 1.768644 0.000000 8.152176 7.848347 6.475945 8.191646 2.020500 4.819110 5.337206 5.590585 4.393354 3.260373 1.093148 5.541739 2.163933 6.487451 5.310968 7.115908 6.085739 2.767266 4.508690 7.156741 6.054721 6.910701 6.448824 3.554124 3.653662 0.000000 7.664046 6.992260 5.285695 7.035340 2.080044 4.606827 4.972350 5.592009 3.996136 2.537468 1.097374 5.091104 2.175696 5.718183 5.203758 6.351802 5.993572 3.499077 4.368941 6.149802 5.887510 6.416825 6.456546 2.438852 2.741659 1.773482 0.000000 5.289343 6.335748 4.946780 6.052580 2.755689 5.248240 4.451145 6.934430 4.081382 2.887624 2.160116 3.879857 1.095340 4.375572 3.549103 4.549853 6.505198 2.166074 5.647334 5.300881 3.756834 4.254708 7.384883 3.476343 2.218996 3.068188 2.521063 0.000000 6.674251 8.009739 6.502697 7.734788 3.385762 6.290629 5.942012 7.599740 5.356682 4.030523 2.125796 5.540959 1.096264 6.123063 5.089746 6.271332 7.603132 2.166310 6.363268 6.995626 5.261406 5.859552 8.277432 4.416607 3.690695 2.501084 2.429448 1.752622 0.000000 4.877978 5.023967 4.994244 5.757005 3.466074 4.179707 2.631031 6.164691 3.137030 3.478389 4.292050 2.142956 3.948333 3.391110 1.082517 3.871009 4.786116 3.373832 5.204708 4.655623 2.146644 3.382391 5.941769 4.566817 3.255657 4.869314 5.112267 3.697544 4.993358 0.000000 2.862782 3.692490 3.687062 2.353094 6.504402 6.681474 4.602267 8.846715 5.409802 5.473596 6.929938 3.414424 6.326151 2.153244 3.869767 1.081268 7.256218 6.682701 7.808024 2.709312 3.400112 2.148834 8.545486 5.946627 4.561464 7.967745 7.045755 5.290801 6.976134 4.952270 0.000000 8.346603 3.927405 4.606994 5.914818 4.854072 2.161420 2.612322 3.321155 2.796467 4.279588 6.284048 3.919631 6.995587 4.759767 4.745503 6.073687 1.075691 7.067856 3.247778 4.652813 6.057987 6.610637 2.234942 4.659327 4.875160 6.752739 6.643579 6.787667 8.041461 4.589461 6.833367 0.000000 7.053617 8.450728 7.462913 8.689534 3.437585 6.144055 5.849568 7.352240 5.398010 4.566448 2.829327 5.595834 2.175892 6.601272 4.739455 6.843156 7.224767 1.095232 6.295506 7.714258 5.061474 6.143526 7.863543 5.314885 4.517740 2.604899 3.805847 3.078667 2.503344 4.151883 7.772891 7.589738 0.000000 5.823229 6.853223 6.130212 7.233108 2.728244 4.975954 4.262257 6.556279 4.056042 3.533755 2.802476 3.925996 2.177242 5.015976 3.004604 5.331873 5.960566 1.092585 5.470184 6.202545 3.496022 4.675223 6.812555 4.506488 3.389250 3.088387 3.828797 2.553112 3.080324 2.390012 6.333304 6.155540 1.767001 0.000000 5.428332 7.874290 6.974644 7.807172 4.018851 6.552481 5.632354 8.163157 5.494550 4.698656 3.497528 4.965386 2.177172 5.734861 3.938889 5.653745 7.615023 1.093913 7.005668 7.004267 3.811501 4.767206 8.494673 5.540549 4.248105 3.784805 4.332497 2.485712 2.531216 3.656656 6.517820 7.783103 1.770004 1.766817 0.000000 9.209671 6.121670 5.020760 7.132546 2.601575 2.159916 4.064031 2.127356 2.818729 2.653576 3.538919 5.094852 4.929546 5.972050 5.683223 7.161855 3.253985 5.593912 1.077303 5.951533 6.916756 7.559383 3.201913 2.324360 3.728396 3.720459 3.497694 5.138433 5.643610 5.392622 7.927875 4.230616 5.805333 5.220920 6.610766 0.000000 2.874905 6.043620 6.005095 6.024908 5.267218 6.465374 4.568863 8.542917 5.222540 5.189562 5.561284 3.406493 4.548075 3.872015 2.147614 3.401830 7.120286 3.863173 7.488921 5.374421 1.082781 2.154176 8.341372 6.191666 4.496288 6.221753 6.291112 4.040003 5.293709 2.475667 4.293912 6.809052 4.776211 3.373036 3.401050 7.532780 0.000000 10.942074 6.300352 6.561382 8.207888 5.947047 3.249044 5.014264 2.159641 4.583910 5.704389 7.284764 6.411691 8.396091 7.284250 7.161301 8.645438 2.194753 8.566251 3.173495 6.994840 8.536603 9.184493 1.079121 5.726247 6.619067 7.444247 7.512819 8.447716 9.331418 6.802625 9.385384 2.754213 8.813471 7.765275 9.476216 4.186355 9.207382 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021405 0.1687716 0.1248607 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= 8.02D-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 -1580.21489582154 -1580.21489582172 -0.000000000176 -1580.21489582 2 1.574858996922e+03 -8.018125491982e+03 2.711780517735e+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 4.0570 305.60 0.0446 0.000 89 90 0.68224 89 91 -0.11264 -1580.06580220 2 Singlet-A 4.4168 280.71 0.0771 0.000 88 90 0.69220 3 Singlet-A 4.6701 265.48 0.0566 0.000 85 92 0.19652 89 90 0.10031 89 91 0.65201 4 Singlet-A 4.8930 253.39 0.0010 0.000 87 90 0.68725 87 91 -0.11981 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 -0.16549 86 90 -0.33682 89 92 0.57910 7 Singlet-A 5.3605 231.29 0.0022 0.000 84 90 0.65276 84 91 -0.20681 8 Singlet-A 5.3716 230.81 0.0004 0.000 88 92 0.68635 9 Singlet-A 5.4409 227.87 0.2253 0.000 85 90 0.57030 86 90 -0.35462 88 92 0.11811 10 Singlet-A 5.5418 223.73 0.0071 0.000 85 90 0.29681 85 91 -0.21413 86 90 0.41873 87 91 -0.26694 89 92 0.29230 PT32822.800S Fri Dec 17 19:28:01 2021 GINC-BELVIS19 PAULAPLA 17-Dec-2021 0 Electronic spectrum triflumizole_E CONF163 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2148958 RMSD=5.444e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5908591498 2.1341465018 -0.3231224958 0 -1.2205589994 -2.9671854702 -0.3611230345 0 -0.5454953035 -2.0373727597 1.4841239228 0 -2.657147131 -2.4451660113 1.1792721186 0 2.4463790598 1.5353289065 0.6852248646 0 2.803896168 -1.1721472697 -0.5063791488 0 0.5913913589 -0.7372256407 -0.9211337289 0 4.9362527535 -1.798875634 -0.4263888001 0 1.6057314788 -0.5077488291 -0.1907763159 0 1.6412465468 0.4107356418 1.0118775028 0 2.3881631184 2.5846133731 1.6728766705 0 -0.6202833253 -0.0562005885 -0.7283915967 0 1.1391299649 3.4528167153 1.5495878376 0 -1.7051532998 -0.655527344 -0.0635910224 0 -0.7931557265 1.2188291629 -1.2783631508 0 -2.9216742595 0.0148515539 0.0616547479 0 2.9932144436 -2.075277978 -1.5504006197 0 1.0510496229 4.1890355753 0.2121605542 0 4.023735704 -1.0493228643 0.132567863 0 -1.5397174657 -2.0162417653 0.5520808939 0 -2.0008651811 1.8935244555 -1.1566396537 0 -3.0554096671 1.2830451525 -0.4858425031 0 4.2999927219 -2.4458019007 -1.479587719 0 2.0469577591 -0.1255268333 1.880502306 0 0.6164226963 0.7012608328 1.2495570933 0 3.2856514695 3.1837361381 1.4981193508 0 2.4626094126 2.1426673695 2.6745613314 0 0.243549601 2.8411589251 1.7031495732 0 1.1628248146 4.1732723098 2.3755278427 0 0.0355683854 1.6792495817 -1.8009259648 0 -3.7478623832 -0.4467165737 0.5846347989 0 2.1897000165 -2.3526041958 -2.2096174036 0 1.8953762952 4.8753212371 0.0870290753 0 1.0646003659 3.4883936745 -0.6260870449 0 0.1292037154 4.7740664157 0.1444456285 0 4.1702951525 -0.3916874595 0.9731732502 0 -2.1149751873 2.8849819695 -1.576647398 0 4.8277825451 -3.1384853096 -2.1168714271 Gaussian 16 17-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 CONF163 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 2151.3152278704 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 -0.0422132137 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.114242 0.000000 6.085448 2.173752 0.000000 5.192931 2.170048 2.172166 0.000000 7.134288 5.900332 4.727975 6.491102 0.000000 8.102319 4.409025 3.991133 5.855339 2.979625 0.000000 5.954672 2.927370 2.961108 4.228684 3.344529 2.292674 0.000000 10.307531 6.267020 5.810035 7.788168 4.307212 2.223990 4.499966 0.000000 6.737571 3.750435 3.126150 4.878806 2.376601 1.405926 1.270814 3.579790 0.000000 6.602387 4.635236 3.316337 5.163369 1.421144 2.482413 2.481238 4.219959 1.513688 0.000000 7.272804 6.926940 5.477658 7.141252 1.442166 4.362939 4.581691 5.487682 3.694334 2.391767 0.000000 4.552728 2.994837 2.970835 3.673575 3.733054 3.608273 1.403246 5.831228 2.334110 2.891554 4.668055 0.000000 6.170795 7.101787 5.743207 7.023892 2.476446 5.328108 4.894991 6.775168 4.351168 3.129778 1.526126 4.538494 0.000000 4.022056 2.380571 2.376915 2.377774 4.753504 4.560097 2.452789 6.748862 3.316621 3.673138 5.501733 1.406448 5.250789 0.000000 4.021547 4.306590 4.277326 4.789498 3.801373 4.387654 2.422960 6.531349 3.149377 3.438682 4.549283 1.399305 4.089222 2.412597 0.000000 2.725003 3.459058 3.446922 2.714909 5.613973 5.874843 3.724664 8.079283 4.564453 4.677595 6.115070 2.434260 5.524824 1.394639 2.788512 0.000000 8.760345 4.468307 4.661785 6.286057 4.281767 1.393365 2.820481 2.261681 2.496164 3.817506 5.698262 4.220159 6.603589 5.128446 5.026106 6.477135 0.000000 6.028286 7.529964 6.552481 7.661505 3.035275 5.686040 5.075795 7.166424 4.746558 3.906844 2.548673 4.658328 1.529212 5.580545 3.800642 5.764460 6.791189 0.000000 9.195291 5.605761 4.866294 6.904938 3.077971 1.382515 3.603981 1.306503 2.498919 2.929370 4.272370 4.826433 5.531560 5.745757 5.507965 7.026821 2.224172 6.023587 0.000000 5.225052 1.356502 1.362948 1.351293 5.340444 4.549705 2.889268 6.553079 3.566684 4.027427 6.152422 2.515299 6.171049 1.502653 3.791248 2.505127 4.997138 6.732985 5.662414 0.000000 2.731432 4.986805 4.954159 4.971059 4.826878 5.736455 3.700825 7.892445 4.439205 4.490669 5.267574 2.427103 4.428841 2.789241 1.388738 2.421062 6.391187 4.056744 6.827754 4.291696 0.000000 1.763082 4.631057 4.604955 4.102533 5.630695 6.352941 4.191674 8.565538 5.002024 5.006263 5.998886 2.789668 5.142475 2.399907 2.397917 1.387787 6.999819 5.078877 7.479082 3.776229 1.390941 0.000000 10.067799 5.656792 5.694660 7.447908 4.896090 2.192632 4.121265 1.390168 3.560355 4.629918 6.236842 5.521196 7.345792 6.424322 6.277752 7.783490 1.360137 7.578833 2.150702 6.197936 7.657340 8.306249 0.000000 7.350014 4.876123 3.245471 5.291602 2.084866 2.713959 3.215900 4.058309 2.151969 1.098494 2.739414 3.731663 3.706508 4.258960 4.455555 5.292940 4.058082 4.731876 2.795769 4.266585 5.448456 5.798087 4.663695 0.000000 5.625146 4.407527 2.984156 4.541057 2.088751 3.373131 2.604183 5.265017 2.124852 1.091403 2.620168 2.452646 2.816789 2.992482 2.940267 3.794786 4.604136 3.664651 3.990237 3.538394 3.749863 4.102735 5.560659 1.768644 0.000000 8.152176 7.848347 6.475945 8.191646 2.020500 4.819110 5.337206 5.590585 4.393354 3.260373 1.093148 5.541739 2.163933 6.487451 5.310968 7.115908 6.085739 2.767266 4.508690 7.156741 6.054721 6.910701 6.448824 3.554124 3.653662 0.000000 7.664046 6.992260 5.285695 7.035340 2.080044 4.606827 4.972350 5.592009 3.996136 2.537468 1.097374 5.091104 2.175696 5.718183 5.203758 6.351802 5.993572 3.499077 4.368941 6.149802 5.887510 6.416825 6.456546 2.438852 2.741659 1.773482 0.000000 5.289343 6.335748 4.946780 6.052580 2.755689 5.248240 4.451145 6.934430 4.081382 2.887624 2.160116 3.879857 1.095340 4.375572 3.549103 4.549853 6.505198 2.166074 5.647334 5.300881 3.756834 4.254708 7.384883 3.476343 2.218996 3.068188 2.521063 0.000000 6.674251 8.009739 6.502697 7.734788 3.385762 6.290629 5.942012 7.599740 5.356682 4.030523 2.125796 5.540959 1.096264 6.123063 5.089746 6.271332 7.603132 2.166310 6.363268 6.995626 5.261406 5.859552 8.277432 4.416607 3.690695 2.501084 2.429448 1.752622 0.000000 4.877978 5.023967 4.994244 5.757005 3.466074 4.179707 2.631031 6.164691 3.137030 3.478389 4.292050 2.142956 3.948333 3.391110 1.082517 3.871009 4.786116 3.373832 5.204708 4.655623 2.146644 3.382391 5.941769 4.566817 3.255657 4.869314 5.112267 3.697544 4.993358 0.000000 2.862782 3.692490 3.687062 2.353094 6.504402 6.681474 4.602267 8.846715 5.409802 5.473596 6.929938 3.414424 6.326151 2.153244 3.869767 1.081268 7.256218 6.682701 7.808024 2.709312 3.400112 2.148834 8.545486 5.946627 4.561464 7.967745 7.045755 5.290801 6.976134 4.952270 0.000000 8.346603 3.927405 4.606994 5.914818 4.854072 2.161420 2.612322 3.321155 2.796467 4.279588 6.284048 3.919631 6.995587 4.759767 4.745503 6.073687 1.075691 7.067856 3.247778 4.652813 6.057987 6.610637 2.234942 4.659327 4.875160 6.752739 6.643579 6.787667 8.041461 4.589461 6.833367 0.000000 7.053617 8.450728 7.462913 8.689534 3.437585 6.144055 5.849568 7.352240 5.398010 4.566448 2.829327 5.595834 2.175892 6.601272 4.739455 6.843156 7.224767 1.095232 6.295506 7.714258 5.061474 6.143526 7.863543 5.314885 4.517740 2.604899 3.805847 3.078667 2.503344 4.151883 7.772891 7.589738 0.000000 5.823229 6.853223 6.130212 7.233108 2.728244 4.975954 4.262257 6.556279 4.056042 3.533755 2.802476 3.925996 2.177242 5.015976 3.004604 5.331873 5.960566 1.092585 5.470184 6.202545 3.496022 4.675223 6.812555 4.506488 3.389250 3.088387 3.828797 2.553112 3.080324 2.390012 6.333304 6.155540 1.767001 0.000000 5.428332 7.874290 6.974644 7.807172 4.018851 6.552481 5.632354 8.163157 5.494550 4.698656 3.497528 4.965386 2.177172 5.734861 3.938889 5.653745 7.615023 1.093913 7.005668 7.004267 3.811501 4.767206 8.494673 5.540549 4.248105 3.784805 4.332497 2.485712 2.531216 3.656656 6.517820 7.783103 1.770004 1.766817 0.000000 9.209671 6.121670 5.020760 7.132546 2.601575 2.159916 4.064031 2.127356 2.818729 2.653576 3.538919 5.094852 4.929546 5.972050 5.683223 7.161855 3.253985 5.593912 1.077303 5.951533 6.916756 7.559383 3.201913 2.324360 3.728396 3.720459 3.497694 5.138433 5.643610 5.392622 7.927875 4.230616 5.805333 5.220920 6.610766 0.000000 2.874905 6.043620 6.005095 6.024908 5.267218 6.465374 4.568863 8.542917 5.222540 5.189562 5.561284 3.406493 4.548075 3.872015 2.147614 3.401830 7.120286 3.863173 7.488921 5.374421 1.082781 2.154176 8.341372 6.191666 4.496288 6.221753 6.291112 4.040003 5.293709 2.475667 4.293912 6.809052 4.776211 3.373036 3.401050 7.532780 0.000000 10.942074 6.300352 6.561382 8.207888 5.947047 3.249044 5.014264 2.159641 4.583910 5.704389 7.284764 6.411691 8.396091 7.284250 7.161301 8.645438 2.194753 8.566251 3.173495 6.994840 8.536603 9.184493 1.079121 5.726247 6.619067 7.444247 7.512819 8.447716 9.331418 6.802625 9.385384 2.754213 8.813471 7.765275 9.476216 4.186355 9.207382 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3021405 0.1687716 0.1248607 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 -1580.21913797369 -1580.29509881732 -0.075960843635 -1580.29504974015 0.000049077171 -1580.29569496391 -0.000645223762 -1580.29573448935 -0.000039525437 -1580.29573802399 -0.000003534640 -1580.29573925938 -0.000001235394 -1580.29573930051 -0.000000041125 -1580.29573930853 -0.000000008018 -1580.29573930883 -0.000000000308 -1580.29573930906 -0.000000000228 -1580.29573931 11 1.574477127556e+03 -8.018316303340e+03 2.712272354972e+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. PT34136.900S Fri Dec 17 20:04:05 2021 GINC-BELVIS19 PAULAPLA 17-Dec-2021 0 Single Point triflumizole_E CONF163 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2957393 RMSD=6.824e-09 Dipole=-0.6232052,1.8969676,0.6836793 Quadrupole=-17.3283609,5.4862577,11.8421032,7.124521,3.5467435,4.0196733 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.5908591498 2.1341465018 -0.3231224958 0 -1.2205589994 -2.9671854702 -0.3611230345 0 -0.5454953035 -2.0373727597 1.4841239228 0 -2.657147131 -2.4451660113 1.1792721186 0 2.4463790598 1.5353289065 0.6852248646 0 2.803896168 -1.1721472697 -0.5063791488 0 0.5913913589 -0.7372256407 -0.9211337289 0 4.9362527535 -1.798875634 -0.4263888001 0 1.6057314788 -0.5077488291 -0.1907763159 0 1.6412465468 0.4107356418 1.0118775028 0 2.3881631184 2.5846133731 1.6728766705 0 -0.6202833253 -0.0562005885 -0.7283915967 0 1.1391299649 3.4528167153 1.5495878376 0 -1.7051532998 -0.655527344 -0.0635910224 0 -0.7931557265 1.2188291629 -1.2783631508 0 -2.9216742595 0.0148515539 0.0616547479 0 2.9932144436 -2.075277978 -1.5504006197 0 1.0510496229 4.1890355753 0.2121605542 0 4.023735704 -1.0493228643 0.132567863 0 -1.5397174657 -2.0162417653 0.5520808939 0 -2.0008651811 1.8935244555 -1.1566396537 0 -3.0554096671 1.2830451525 -0.4858425031 0 4.2999927219 -2.4458019007 -1.479587719 0 2.0469577591 -0.1255268333 1.880502306 0 0.6164226963 0.7012608328 1.2495570933 0 3.2856514695 3.1837361381 1.4981193508 0 2.4626094126 2.1426673695 2.6745613314 0 0.243549601 2.8411589251 1.7031495732 0 1.1628248146 4.1732723098 2.3755278427 0 0.0355683854 1.6792495817 -1.8009259648 0 -3.7478623832 -0.4467165737 0.5846347989 0 2.1897000165 -2.3526041958 -2.2096174036 0 1.8953762952 4.8753212371 0.0870290753 0 1.0646003659 3.4883936745 -0.6260870449 0 0.1292037154 4.7740664157 0.1444456285 0 4.1702951525 -0.3916874595 0.9731732502 0 -2.1149751873 2.8849819695 -1.576647398 0 4.8277825451 -3.1384853096 -2.1168714271