Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization triflumizole_E CONF76 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-2951037/Gau-15380.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951037/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF76/op #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 CONF76 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 1.7289 1.3373 1.3409 1.3361 1.3961 1.4197 1.3961 1.3813 1.3708 1.2634 1.385 1.2951 1.3748 1.5166 1.0939 1.0931 1.5192 1.0916 1.097 1.4022 1.3937 1.5209 1.0938 1.0934 1.3864 1.4987 1.383 1.0823 1.3844 1.0807 1.3536 1.0754 1.0904 1.09 1.0921 1.077 1.3837 1.0814 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 115.4313 125.1708 128.1661 106.5229 124.03 105.893 116.4849 116.5102 126.9961 112.9521 112.4932 107.2422 108.5524 108.935 106.4044 114.2303 105.0251 110.9665 109.5861 110.1807 106.4403 119.7422 121.5232 118.5077 113.3883 111.1555 106.5203 110.0442 109.9045 105.4657 120.5017 119.5283 119.9695 121.1433 119.5547 119.288 119.6328 120.8613 119.5054 105.4299 122.2037 132.3626 112.0184 111.0108 111.2856 107.2902 107.5808 107.4299 111.5678 123.209 125.2208 106.947 106.7292 112.1156 106.5875 112.0414 112.0455 119.3806 119.7782 120.8412 119.344 119.841 120.8134 110.5837 121.746 127.6703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -67.4848 55.8365 172.488 -70.5031 169.4027 54.7783 -9.2625 169.7353 165.8401 -15.1621 176.3686 -4.2598 0.3832 179.7549 -175.9159 3.5499 -0.0902 179.3756 -177.7957 3.3273 -123.1308 62.4252 -0.239 -179.6919 0.4954 -179.5438 -45.4509 -170.9274 73.6004 133.4259 7.9494 -107.5227 -56.1118 68.4839 -177.1214 61.3967 -174.0076 -59.6128 178.1932 -57.2111 57.1836 -176.3371 3.9056 -1.7262 178.5165 175.6674 -2.9592 1.157 -177.4697 63.9462 -176.1363 -56.5325 -61.2483 58.6691 178.2729 -176.9696 -57.0522 62.5516 1.1288 -179.1356 -179.1149 0.6207 -61.7775 58.4858 178.237 118.4638 -121.2729 -1.5216 0.0108 -179.9045 178.641 -1.2743 179.6035 0.074 -0.1358 -179.6653 -0.5448 179.4973 -179.8253 0.2169 179.8296 -0.6432 -0.256 179.2711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2175.3394471132 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= 1.52D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.07D-07 NBFU= 602 Berny optimization. local minimum Step number 18 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00490 0.00554 0.00681 0.01222 0.01387 0.01622 0.01831 0.01992 0.02062 0.02200 0.02255 0.02268 0.02284 0.02289 0.02301 0.02311 0.02430 0.02488 0.02505 0.02578 0.02781 0.03382 0.03571 0.03813 0.04896 0.05130 0.05567 0.05594 0.05790 0.07231 0.08199 0.08839 0.10235 0.10637 0.11737 0.11961 0.12318 0.12420 0.14237 0.14884 0.15708 0.15861 0.15970 0.15982 0.16003 0.16005 0.16010 0.16039 0.16082 0.21730 0.22140 0.22496 0.22635 0.22964 0.23507 0.23765 0.24276 0.24611 0.24787 0.24921 0.25002 0.25028 0.25939 0.26635 0.27382 0.28173 0.30275 0.30302 0.30786 0.32237 0.33182 0.34169 0.34350 0.34447 0.34477 0.34567 0.34637 0.34735 0.34801 0.35437 0.35814 0.35877 0.35954 0.36161 0.36325 0.36608 0.38786 0.41130 0.43020 0.43665 0.44063 0.44592 0.46212 0.46689 0.47443 0.47740 0.48305 0.49656 0.50629 0.50949 0.52350 0.53638 0.55021 0.57747 0.58097 0.65363 0.85855 -1.26452691e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33036 2.56714 2.56549 2.55774 2.67873 2.73058 2.66352 2.63404 2.61280 2.40402 2.63913 2.46972 2.62700 2.88114 2.06042 2.06479 2.88264 2.06409 2.07224 2.66328 2.64766 2.88903 2.06812 2.07081 2.63228 2.84316 2.62554 2.04789 2.62441 2.04312 2.57010 2.03251 2.06698 2.06709 2.06946 2.03448 2.62739 2.04631 2.03923 2.01162 2.19703 2.22775 1.85803 2.15806 1.84593 2.03851 2.02207 2.22180 1.96998 1.94781 1.85797 1.89968 1.90673 1.87890 1.99418 1.81161 1.91224 1.92685 1.92919 1.88374 2.08845 2.12541 2.06588 1.97786 1.92313 1.85968 1.92513 1.92556 1.84694 2.10762 2.09192 2.08365 2.11473 2.07502 2.09342 2.08165 2.10046 2.10108 1.84294 2.12257 2.31767 1.94269 1.93690 1.93899 1.88129 1.87780 1.88354 1.94730 2.13685 2.19900 1.85518 1.85498 1.95966 1.85485 1.96794 1.96269 2.08044 2.09798 2.10475 2.08004 2.08764 2.11549 1.93058 2.12027 2.23233 -1.11062 1.03544 3.08089 -1.06823 3.11551 1.10719 -0.11216 2.98972 2.99601 -0.18529 3.11484 -0.03112 0.00084 3.13807 -3.11150 0.03902 0.00185 -3.13081 -3.12216 0.06436 -2.15377 1.07838 -0.00367 3.12861 0.00424 -3.13428 -0.93019 -3.10283 1.13318 2.16684 -0.00580 -2.05297 -0.95153 1.21496 -3.07242 1.08232 -3.03437 -1.03856 -3.11791 -0.95142 1.04438 -3.09053 0.05073 -0.03642 3.10485 3.08024 -0.05471 0.02808 -3.10688 1.08157 -3.10633 -1.01069 -1.08384 1.01144 3.10709 -3.11810 -1.02282 1.07282 0.01965 -3.12388 -3.12161 0.01803 -1.12936 0.96578 3.06268 2.01191 -2.17614 -0.07924 -0.00305 3.13530 3.13183 -0.01300 -3.14096 0.00635 0.00258 -3.13330 -0.00310 3.13517 -3.13963 -0.00136 3.13269 -0.01465 -0.00566 3.13019 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00018 0.00017 0.00018 0.00013 0.00019 0.00017 0.00023 -0.00004 -0.00001 -0.00008 -0.00005 0.00004 0.00002 0.00008 0.00006 0.00007 0.00001 -0.00025 -0.00023 -0.00005 -0.00002 -0.00001 -0.00000 -0.00029 -0.00027 -0.00027 -0.00022 -0.00021 -0.00021 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00000 0.00001 -0.00000 0.00001 -0.00007 -0.00008 -0.00009 -0.00006 -0.00007 -0.00009 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00006 0.00005 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00000 3.33036 2.56711 2.56550 2.55772 2.67875 2.73057 2.66353 2.63405 2.61283 2.40400 2.63912 2.46972 2.62701 2.88114 2.06042 2.06480 2.88263 2.06409 2.07225 2.66328 2.64767 2.88902 2.06813 2.07082 2.63227 2.84320 2.62554 2.04789 2.62442 2.04312 2.57010 2.03251 2.06699 2.06710 2.06947 2.03447 2.62741 2.04631 2.03923 2.01162 2.19701 2.22776 1.85804 2.15806 1.84592 2.03849 2.02207 2.22182 1.97000 1.94779 1.85796 1.89969 1.90676 1.87888 1.99417 1.81160 1.91225 1.92687 1.92918 1.88373 2.08841 2.12543 2.06590 1.97786 1.92313 1.85969 1.92512 1.92556 1.84694 2.10762 2.09192 2.08364 2.11472 2.07500 2.09345 2.08165 2.10046 2.10107 1.84292 2.12258 2.31767 1.94269 1.93690 1.93900 1.88129 1.87779 1.88354 1.94730 2.13686 2.19899 1.85518 1.85500 1.95967 1.85486 1.96791 1.96268 2.08045 2.09799 2.10474 2.08005 2.08764 2.11548 1.93059 2.12027 2.23232 -1.11062 1.03545 3.08086 -1.06805 3.11568 1.10737 -0.11203 2.98991 2.99619 -0.18506 3.11479 -0.03113 0.00076 3.13802 -3.11146 0.03904 0.00193 -3.13075 -3.12208 0.06437 -2.15403 1.07814 -0.00372 3.12859 0.00423 -3.13428 -0.93048 -3.10310 1.13291 2.16661 -0.00601 -2.05318 -0.95150 1.21499 -3.07240 1.08236 -3.03434 -1.03854 -3.11789 -0.95140 1.04440 -3.09051 0.05076 -0.03642 3.10486 3.08021 -0.05472 0.02806 -3.10686 1.08153 -3.10639 -1.01074 -1.08388 1.01139 3.10704 -3.11814 -1.02287 1.07278 0.01966 -3.12387 -3.12162 0.01804 -1.12943 0.96570 3.06259 2.01184 -2.17621 -0.07932 -0.00304 3.13531 3.13181 -0.01302 -3.14099 0.00635 0.00254 -3.13331 -0.00305 3.13522 -3.13962 -0.00135 3.13271 -0.01465 -0.00564 3.13019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001506 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.011511e-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 1.7624 1.3585 1.3576 1.3535 1.4175 1.445 1.4095 1.3939 1.3826 1.2722 1.3966 1.3069 1.3901 1.5246 1.0903 1.0926 1.5254 1.0923 1.0966 1.4093 1.4011 1.5288 1.0944 1.0958 1.3929 1.5045 1.3894 1.0837 1.3888 1.0812 1.36 1.0756 1.0938 1.0939 1.0951 1.0766 1.3904 1.0829 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 38 115.2576 125.8805 127.6405 106.4575 123.6479 105.7637 116.7982 115.8563 127.2999 112.8718 111.6015 106.4536 108.8438 109.2477 107.653 114.2582 103.7976 109.5631 110.4003 110.5347 107.9303 119.6593 121.777 118.3664 113.3229 110.1873 106.5519 110.3017 110.3264 105.822 120.758 119.8579 119.3841 121.1652 118.8897 119.944 119.2695 120.3476 120.3828 105.5924 121.6142 132.7928 111.3079 110.9762 111.0962 107.7902 107.5898 107.9188 111.5719 122.4325 125.9934 106.2942 106.2826 112.2803 106.2752 112.7544 112.4538 119.2007 120.2056 120.5935 119.1774 119.6131 121.2087 110.6139 121.4828 127.9031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -63.6341 59.3264 176.5218 -61.2052 178.5057 63.4374 -6.4261 171.2986 171.6588 -10.6165 178.4669 -1.783 0.0481 179.7982 -178.2761 2.2356 0.106 -179.3823 -178.8863 3.6878 -123.402 61.7865 -0.2103 179.256 0.2428 -179.581 -53.2962 -177.7789 64.9267 124.1506 -0.3322 -117.6266 -54.5189 69.6122 -176.0368 62.0126 -173.8563 -59.5053 -178.6433 -54.5122 59.8388 -177.0745 2.9068 -2.0867 177.8945 176.4848 -3.1347 1.6086 -178.0109 61.9695 -177.9799 -57.9082 -62.0993 57.9513 178.023 -178.6541 -58.6035 61.4682 1.1261 -178.9853 -178.8553 1.0333 -64.7078 55.335 175.4786 115.2737 -124.6835 -4.5399 -0.175 179.6397 179.4405 -0.7448 -179.9638 0.3638 0.1477 -179.5247 -0.1778 179.6318 -179.8878 -0.0781 179.4897 -0.8394 -0.3243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426278266 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 6.022685 0.000000 6.058045 2.152175 0.000000 5.144064 2.145288 2.146245 0.000000 7.743993 5.733388 4.337966 6.289366 0.000000 8.058967 4.420890 4.098366 5.896303 2.857423 0.000000 5.894374 2.880260 2.889612 4.154459 3.523325 2.262378 0.000000 10.243309 6.250945 5.988698 7.863443 4.103170 2.204906 4.434307 0.000000 6.726699 3.913684 3.403727 5.073838 2.429107 1.396103 1.263363 3.554538 0.000000 6.699293 5.066175 4.048334 5.756866 1.396148 2.477738 2.490373 4.224979 1.516562 0.000000 7.735369 5.332797 3.568394 5.583499 1.419689 3.428528 3.803170 4.730880 2.994707 2.380564 0.000000 4.511640 2.974424 2.949613 3.644959 4.108262 3.581392 1.384965 5.771995 2.339357 2.952512 4.290105 0.000000 6.975830 5.609760 3.626650 5.289757 2.468567 4.666878 4.386713 6.197621 3.873740 3.054019 1.519205 4.400593 0.000000 3.983183 2.354446 2.356375 2.352556 4.934040 4.568969 2.410617 6.746933 3.426739 4.008413 4.728401 1.402185 4.552532 0.000000 3.982121 4.265361 4.264416 4.754812 4.549813 4.333806 2.424678 6.426412 3.051608 3.226879 5.021232 1.393728 4.995082 2.402926 0.000000 2.692919 3.414238 3.434724 2.693203 5.929112 5.875203 3.679752 8.071412 4.646022 4.976688 5.714893 2.421077 5.223788 1.386396 2.771469 0.000000 8.626907 4.092622 4.278507 5.891385 4.134989 1.381290 2.761196 2.242916 2.465496 3.789664 4.438002 4.138320 5.670894 4.917959 5.063909 6.280697 0.000000 7.514719 7.045110 5.112133 6.643366 2.988252 5.673356 5.535690 7.011964 4.884732 3.692061 2.540786 5.452921 1.520915 5.729710 5.731768 6.210685 6.829843 0.000000 9.185951 5.762631 5.267040 7.181388 2.905579 1.370792 3.560962 1.295112 2.488649 2.950740 3.716518 4.803205 5.117956 5.853683 5.369874 7.121366 2.205453 5.874553 0.000000 5.186759 1.337286 1.340940 1.336140 5.195258 4.591703 2.831001 6.607759 3.766138 4.571956 4.666556 2.506703 4.629696 1.498680 3.777203 2.498796 4.645083 6.023598 5.897869 0.000000 2.699009 4.930219 4.947877 4.936832 5.619107 5.693890 3.688959 7.804121 4.377937 4.376334 5.966625 2.418476 5.623679 2.778761 1.383024 2.407037 6.393570 6.223553 6.729171 4.277346 0.000000 1.728931 4.578726 4.602552 4.077605 6.217448 6.337359 4.165695 8.524621 5.019487 5.119952 6.258709 2.782718 5.714295 2.395154 2.388542 1.384431 6.903226 6.437651 7.488206 3.769329 1.383702 0.000000 9.939539 5.358831 5.466097 7.159289 4.702421 2.176013 4.052514 1.374782 3.529463 4.613555 5.091108 5.436943 6.483289 6.260621 6.268344 7.623687 1.353578 7.526726 2.131311 5.945711 7.627659 8.212767 0.000000 5.739773 4.959334 3.843970 5.295528 2.077151 3.374062 2.628845 5.277073 2.133633 1.093943 2.662199 2.538664 2.751899 3.447561 2.644624 4.196955 4.574137 3.341161 4.020322 4.232183 3.574151 4.240682 5.545446 0.000000 7.068208 5.892025 5.083631 6.696805 2.012189 2.850032 3.104893 4.275387 2.137939 1.093127 3.288760 3.538466 3.949551 4.761672 3.439670 5.635491 4.192295 4.282283 3.004223 5.486489 4.576453 5.549394 4.850379 1.751305 0.000000 8.792035 6.164385 4.372015 6.425625 2.002673 3.977930 4.755687 4.807202 3.856061 3.258057 1.091627 5.352676 2.147442 5.769562 6.090599 6.767170 4.899763 2.797559 3.958303 5.570209 7.049909 7.339940 5.305876 3.668735 4.013699 0.000000 7.622506 4.412886 2.718495 4.835300 2.081682 2.968471 3.258983 4.404703 2.650620 2.639288 1.096979 3.897536 2.158981 4.209261 4.882303 5.338398 3.720486 3.484103 3.534562 3.884811 5.889586 6.072145 4.483620 2.964769 3.655900 1.752949 0.000000 5.887147 4.991492 3.133992 4.544259 2.825056 4.636670 3.835282 6.452033 3.588261 2.882919 2.168826 3.564438 1.093801 3.618884 4.110632 4.173326 5.609751 2.156375 5.321495 3.901152 4.617079 4.632398 6.597128 2.251910 3.804789 3.063170 2.493634 0.000000 7.372181 5.668203 3.541974 5.107175 3.362621 5.277912 4.978039 6.732972 4.594535 4.010784 2.109086 4.993046 1.093418 4.876393 5.750059 5.511936 6.104485 2.154320 5.774738 4.662815 6.308210 6.188912 6.904062 3.732986 4.968484 2.426646 2.422166 1.740634 0.000000 4.831679 4.990271 4.995659 5.727839 4.410311 4.111003 2.663026 6.023156 2.962845 3.021197 5.169861 2.145239 5.336682 3.386166 1.082333 3.853528 4.947036 5.926092 4.959631 4.648295 2.132781 3.366859 6.014924 2.676218 2.891166 6.178453 5.138063 4.591779 6.210987 0.000000 2.821429 3.659156 3.686473 2.348266 6.713009 6.705621 4.558474 8.877997 5.535149 5.882731 6.313284 3.405469 5.696989 2.151102 3.852089 1.080733 7.012332 6.710755 7.973443 2.714855 3.380176 2.135043 8.357165 5.095724 6.614774 7.315025 5.884513 4.674173 5.797607 4.934085 0.000000 8.165653 3.207875 3.829199 5.163823 4.741161 2.155842 2.561809 3.300687 2.769286 4.243702 4.859655 3.821257 5.914381 4.388773 4.880760 5.739009 1.075382 7.197921 3.231442 3.976127 6.120807 6.473889 2.224919 4.829870 4.759453 5.432156 3.999913 5.704356 6.254497 4.944132 6.389580 0.000000 7.348257 7.273638 5.527268 7.050571 2.753748 5.500816 5.388373 6.830038 4.660897 3.272562 2.853592 5.284457 2.178464 5.783830 5.329756 6.244053 6.769297 1.090418 5.620337 6.304755 5.836414 6.262197 7.446866 2.915655 3.620310 3.229744 3.851593 2.527786 3.074680 5.361878 6.879230 7.205911 0.000000 7.277773 7.461607 5.500976 6.754535 4.010886 6.600054 6.188564 8.050629 5.696118 4.539872 3.483559 5.892124 2.165674 5.983328 6.097489 6.239188 7.723078 1.090022 6.900864 6.320001 6.361055 6.418378 8.499929 3.986150 5.126903 3.771108 4.306464 2.496515 2.484167 6.403959 6.619368 7.997489 1.756041 0.000000 8.602393 7.747512 5.761155 7.425685 3.286680 6.034695 6.247658 7.072672 5.463696 4.292834 2.787000 6.337934 2.170652 6.646507 6.682969 7.216945 7.166547 1.092079 6.030802 6.799824 7.260877 7.500622 7.698056 4.168536 4.824096 2.601097 3.785807 3.071811 2.523952 6.805563 7.696548 7.633125 1.760972 1.758954 0.000000 9.279959 6.478859 5.741802 7.696793 2.467365 2.157808 4.047390 2.108577 2.830871 2.711646 3.546346 5.116589 4.884818 6.229201 5.489637 7.403138 3.238972 5.376919 1.076991 6.429144 6.793598 7.637724 3.178930 3.799376 2.534885 3.709495 3.690517 5.178596 5.652361 4.984679 8.290956 4.220714 4.998426 6.429091 5.467968 0.000000 2.856100 5.979063 6.002973 5.991163 6.211330 6.405942 4.558671 8.425288 5.118640 4.952532 6.705756 3.393725 6.333523 3.860081 2.137210 3.389897 7.174355 6.730566 7.327220 5.358606 1.081378 2.149000 8.345711 4.160871 4.943109 7.765912 6.744443 5.362414 7.091196 2.449655 4.274950 6.974465 6.209669 6.824388 7.766863 7.290312 0.000000 10.775650 5.852795 6.167040 7.743643 5.743771 3.231477 4.938367 2.148196 4.549926 5.685168 6.043240 6.309938 7.438680 7.043431 7.182303 8.409675 2.186543 8.521121 3.155208 6.599726 8.523191 9.058789 1.078860 6.598530 5.921155 6.184499 5.371126 7.566529 7.777822 6.952041 9.088267 2.738148 8.486478 9.489807 8.652095 4.162492 9.255763 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3308391 0.1515982 0.1380544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.047366 0.000000 6.141954 2.173341 0.000000 5.179581 2.169897 2.169089 0.000000 7.656969 5.764175 4.235631 6.165638 0.000000 8.128060 4.542941 4.065075 5.940126 2.927789 0.000000 5.950171 2.962573 2.867466 4.192114 3.509459 2.285122 0.000000 10.342358 6.384609 5.916369 7.893501 4.182731 2.224515 4.487114 0.000000 6.775418 4.022497 3.398531 5.112618 2.452316 1.409472 1.272151 3.585292 0.000000 6.736316 5.179792 4.082312 5.790354 1.417521 2.487061 2.508699 4.229175 1.524631 0.000000 7.485564 5.239690 3.351585 5.296991 1.444959 3.510444 3.706469 4.856618 2.991634 2.417688 0.000000 4.555104 3.027601 2.963186 3.677288 4.055401 3.612368 1.396566 5.832464 2.353210 2.971286 4.117267 0.000000 6.410711 5.247649 3.269777 4.740488 2.495199 4.615069 4.058909 6.253894 3.705613 3.003976 1.525430 3.940486 0.000000 4.020271 2.378845 2.384690 2.377210 4.842203 4.601055 2.425818 6.792971 3.447168 4.032926 4.486976 1.409347 3.999745 0.000000 4.021522 4.312291 4.294989 4.789625 4.519083 4.373011 2.444234 6.511786 3.067413 3.242069 4.875143 1.401082 4.560718 2.413627 0.000000 2.724149 3.415057 3.482920 2.706966 5.822659 5.914086 3.703915 8.126653 4.671068 5.001342 5.444197 2.436080 4.622667 1.392940 2.787962 0.000000 8.729771 4.237830 4.255972 5.976516 4.209705 1.393876 2.802850 2.261302 2.496483 3.818512 4.521475 4.192881 5.607099 4.980273 5.122233 6.351483 0.000000 6.664255 6.646638 4.754115 6.015517 2.996926 5.633265 5.167531 7.137992 4.683465 3.557426 2.551625 4.897174 1.528807 5.078901 5.136774 5.438543 6.791092 0.000000 9.257857 5.882519 5.200812 7.195670 2.979275 1.382635 3.597564 1.306920 2.505705 2.940656 3.829122 4.844079 5.154510 5.880781 5.433148 7.155491 2.224084 5.956253 0.000000 5.220700 1.358474 1.357598 1.353496 5.114497 4.630200 2.851636 6.641563 3.801333 4.615970 4.443588 2.522140 4.145405 1.504537 3.796431 2.502100 4.712977 5.492483 5.918995 0.000000 2.731402 4.960678 4.994173 4.967444 5.560111 5.736448 3.714108 7.890591 4.397154 4.389627 5.773958 2.430674 5.124072 2.790365 1.389374 2.421323 6.460527 5.501561 6.790503 4.294679 0.000000 1.762352 4.586251 4.651197 4.095525 6.119524 6.375105 4.187903 8.592594 5.037872 5.133445 6.005288 2.792799 5.134277 2.400124 2.397564 1.388777 6.971148 5.628763 7.531680 3.776123 1.390357 0.000000 10.051037 5.498955 5.412325 7.223020 4.784369 2.193558 4.103329 1.390148 3.563170 4.634313 5.202329 5.499868 6.484286 6.320333 6.346856 7.693939 1.360036 7.583447 2.151209 5.999070 7.712686 8.289397 0.000000 5.757427 5.111725 4.000152 5.405980 2.082350 3.390686 2.647786 5.286048 2.141766 1.090329 2.704686 2.550263 2.686084 3.508193 2.587339 4.245744 4.620520 3.081447 4.010859 4.345818 3.525888 4.237468 5.579801 0.000000 7.263540 6.047151 5.132969 6.794342 2.020054 2.794911 3.179503 4.179073 2.148648 1.092641 3.321424 3.666332 3.953446 4.884192 3.610403 5.783557 4.158083 4.223203 2.896478 5.585652 4.755971 5.714708 4.786502 1.762167 0.000000 8.459424 6.126362 4.158414 6.110757 2.008426 4.182308 4.729127 5.097916 3.924152 3.290144 1.092267 5.206906 2.163693 5.529634 5.950009 6.458539 5.131932 2.824429 4.206823 5.359210 6.827974 7.037976 5.589196 3.664265 4.027894 0.000000 7.549893 4.400197 2.578092 4.684315 2.086035 3.014785 3.222899 4.426441 2.678910 2.714462 1.096585 3.837393 2.168631 4.105461 4.850744 5.229732 3.765758 3.497852 3.559317 3.774919 5.837867 5.981758 4.515768 3.113356 3.690246 1.770038 0.000000 5.404895 4.507677 2.764374 3.998526 2.842806 4.435633 3.364062 6.346571 3.301456 2.811084 2.162606 2.980775 1.094402 2.973101 3.598642 3.552480 5.371664 2.167024 5.217996 3.346598 4.098680 4.060284 6.418645 2.234139 3.808283 3.067598 2.473607 0.000000 6.729174 5.266274 3.145856 4.451148 3.392774 5.268445 4.677799 6.830762 4.469541 3.995368 2.116649 4.545580 1.095828 4.292304 5.324207 4.847914 6.083910 2.168406 5.848247 4.122768 5.790736 5.560771 6.950001 3.718869 4.987229 2.445636 2.452030 1.747146 0.000000 4.877894 5.041825 5.009893 5.760627 4.410844 4.140042 2.671385 6.114356 2.963483 3.019683 5.075686 2.145815 4.987540 3.394134 1.083694 3.871566 4.989329 5.430149 5.028710 4.664057 2.146592 3.382144 6.088079 2.558245 3.057154 6.103323 5.127474 4.165434 5.876293 0.000000 2.859737 3.632237 3.729017 2.341738 6.584429 6.734738 4.575410 8.914192 5.554226 5.903322 6.012072 3.416472 5.079843 2.151980 3.869122 1.081172 7.074764 5.917879 7.990589 2.704034 3.399504 2.148600 8.413413 5.159632 6.750915 6.956809 5.750315 4.086440 5.083720 4.952720 0.000000 8.271556 3.373615 3.847398 5.295423 4.802904 2.161356 2.592021 3.320680 2.793113 4.276183 4.915281 3.870484 5.792623 4.465197 4.919496 5.822328 1.075558 7.083912 3.247438 4.075879 6.174525 6.542432 2.234731 4.887774 4.746451 5.627965 4.050034 5.403284 6.174528 4.954741 6.472892 0.000000 6.601638 6.904831 5.203221 6.514303 2.723683 5.394784 5.000595 6.881640 4.408090 3.068152 2.839179 4.740563 2.179204 5.191988 4.734733 5.563164 6.665195 1.093798 5.632099 5.830210 5.146467 5.529981 7.430287 2.551869 3.507779 3.225830 3.829206 2.535871 3.083823 4.841357 6.201381 7.033424 0.000000 6.156663 6.929931 5.102655 5.992949 4.018749 6.502445 5.723347 8.136196 5.432747 4.380788 3.498176 5.203941 2.175102 5.179539 5.341011 5.260259 7.616199 1.093856 6.941919 5.671669 5.429734 5.375525 8.500466 3.701087 5.049804 3.809638 4.325745 2.504916 2.510056 5.763010 5.615616 7.800906 1.767492 0.000000 7.729490 7.424502 5.414524 6.799436 3.303000 6.107145 5.972977 7.339029 5.349432 4.192751 2.805468 5.861129 2.177552 6.049754 6.161135 6.471986 7.258933 1.095111 6.230292 6.308875 6.585012 6.716760 7.901154 3.930773 4.776775 2.637648 3.815488 3.081555 2.530531 6.387379 6.900977 7.648457 1.766247 1.769999 0.000000 9.320037 6.570502 5.649841 7.666004 2.519372 2.160410 4.065723 2.126240 2.828682 2.671434 3.641899 5.134896 4.944415 6.224797 5.539034 7.403955 3.253841 5.489084 1.076598 6.415807 6.836293 7.653209 3.201404 3.749873 2.395436 3.913351 3.688534 5.126673 5.737935 5.052408 8.271338 4.230434 5.050263 6.512486 5.680852 0.000000 2.875628 6.011636 6.051888 6.020708 6.169946 6.455953 4.589700 8.528972 5.142398 4.967078 6.536011 3.410057 5.873043 3.873206 2.148671 3.402246 7.246592 6.022890 7.403823 5.377447 1.082861 2.153642 8.442567 4.088451 5.136038 7.557674 6.708876 4.912069 6.607067 2.475127 4.293187 7.026514 5.529402 5.897808 7.090484 7.353922 0.000000 10.901568 5.998978 6.114823 7.822142 5.823719 3.249992 4.994005 2.159597 4.586067 5.707645 6.154480 6.380291 7.442066 7.113445 7.267877 8.491826 2.194858 8.589792 3.173977 6.662607 8.618180 9.147499 1.079114 6.637927 5.857295 6.478136 5.399686 7.381009 7.828361 7.030752 9.157237 2.754348 8.479389 9.501357 8.878022 4.185567 9.362734 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498547 0.1521476 0.1403495 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= 621 621 621 621 621 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 2172.4793470409 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 -0.0436021426 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 2162.9414302804 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 -0.0429367887 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 2174.8694819995 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 -0.0439939543 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 2183.0186287757 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 -0.0447489813 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 2185.5763269186 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 -0.0450076096 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 2177.5245542115 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 -0.0441429356 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 2181.0760696611 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 -0.0445072307 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 2182.8261614497 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 -0.0447623734 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 2180.8002753187 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 -0.0445079565 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 2182.4640058471 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 -0.0447122219 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 2179.3084160749 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 -0.0443669909 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 2181.1526977605 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 -0.0445946465 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 2180.4636709422 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 -0.0445063417 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 2181.3840266046 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 -0.0446125324 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 2181.4993998718 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 -0.0446303152 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 2181.6112766682 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 -0.0446432630 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 2181.4916958703 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 -0.0446309531 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= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.64D-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= 621 618 618 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69999012182 -1579.89660563327 -0.196615511453 -1580.17566098025 -0.279055346978 -1580.20019774361 -0.024536763364 -1580.21151431303 -0.011316569418 -1580.21195245276 -0.000438139728 -1580.21201791490 -0.000065462143 -1580.21202405674 -0.000006141835 -1580.21202442826 -0.000000371519 -1580.21202450336 -0.000000075105 -1580.21202450825 -0.000000004887 -1580.21202450910 -0.000000000856 -1580.21202450907 0.000000000030 -1580.21202450920 -0.000000000123 -1580.21202450907 0.000000000123 -1580.21202451 15 1.575512703240e+03 -8.066538520864e+03 2.735518969879e+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. -1.34593792e+00 1.19519737e+00 -7.02225272e-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 -0.014155588 0.005831891 0.000874937 0.004357929 -0.014627270 -0.007252624 0.013431766 0.003350370 0.008964923 -0.011280082 -0.004601288 0.010658161 0.010489839 0.006355893 -0.001443962 -0.001967580 0.001395116 0.000822849 -0.003549490 -0.007612581 -0.001575426 0.015747715 -0.002370058 -0.002968980 0.000177269 0.006196405 -0.000393593 -0.008462144 0.003041127 -0.007484175 -0.000622008 -0.006162303 0.011069841 -0.000427244 0.000532075 -0.000063292 -0.003286224 -0.000571882 0.001663637 -0.001235049 0.000737469 -0.000393742 0.001446321 0.002706018 -0.004437146 -0.003839268 -0.001755417 0.003814050 -0.005401952 -0.009453439 0.000723773 0.000284176 0.003191268 0.000803277 0.002675070 0.016167579 0.000358641 -0.005431317 0.010930608 -0.007226424 0.000226141 0.003656474 -0.004052753 0.006651194 -0.003000600 -0.000018631 0.002020617 -0.012860837 -0.001649010 0.000761660 -0.000659600 0.000994538 0.001455230 -0.000151496 -0.000344730 0.001524920 0.001193212 -0.000308805 -0.000763527 -0.000840046 -0.002183736 -0.000258371 -0.000731222 -0.001779803 -0.000074352 -0.001009309 0.001720186 0.001468080 -0.000199076 0.000010427 0.000528243 -0.001094878 0.000892992 -0.000324993 0.000569447 0.000062149 0.000477102 0.000111514 -0.002532456 -0.002234230 0.001053686 0.001426011 0.002156773 -0.000057702 0.000774565 -0.001970401 0.000220030 0.000831653 -0.000876564 0.000925236 -0.000480548 0.000280340 -0.000406414 0.000123227 0.016167579 0.005019570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21629743044 -1580.21630315297 -0.000005722535 -1580.21630317514 -0.000000022162 -1580.21630321072 -0.000000035588 -1580.21630321177 -0.000000001046 -1580.21630321193 -0.000000000156 -1580.21630321199 -0.000000000061 -1580.21630321203 -0.000000000046 -1580.21630321 8 1.574852255159e+03 -8.078266510822e+03 2.741752395086e+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) PT160248.100S Sat Dec 18 02:58:50 2021 -1.46536015e+00 1.11050267e+00 -7.89942638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2163032 3.673E-9 8.183E-6 -18.6517159,7.4340507,11.2176652,3.7012785,5.610766,-3.5610724 C01 [X(C15H15Cl1F3N3O1)] -1.150865 1.6120301 -0.2852623 0.000006110 0.000009471 -0.000015277 -0.000008131 0.000020595 0.000001639 0.000000580 0.000001202 -0.000000211 -0.000003232 0.000007281 -0.000016641 0.000001783 -0.000002194 0.000015959 -0.000002690 -0.000006098 0.000001071 0.000013751 -0.000001214 0.000000472 0.000006132 0.000000281 0.000007111 -0.000020323 -0.000006430 0.000002756 0.000005215 -0.000003527 -0.000000395 -0.000003763 -0.000000233 -0.000000908 0.000002431 0.000009333 0.000002249 0.000001619 0.000001714 -0.000001884 0.000000229 0.000013562 -0.000013911 0.000003984 0.000011938 -0.000007306 0.000004706 0.000003460 -0.000012505 -0.000011608 -0.000008540 0.000007007 0.000000686 -0.000009740 0.000004268 0.000016196 -0.000003620 0.000009631 -0.000019647 -0.000033223 -0.000005683 0.000013731 0.000006343 -0.000012331 -0.000008089 0.000010643 -0.000003258 -0.000002318 -0.000006514 0.000005617 0.000004889 0.000001236 0.000001645 0.000007660 0.000002075 0.000006511 -0.000000785 -0.000007621 0.000007129 -0.000005336 -0.000003352 0.000005118 -0.000009776 -0.000005214 -0.000005603 -0.000007754 -0.000004464 0.000003654 0.000012103 0.000003200 -0.000001756 -0.000005549 0.000007924 -0.000009324 -0.000003223 -0.000002923 0.000002818 0.000003936 -0.000001115 0.000001126 -0.000003244 0.000000525 0.000001962 -0.000000167 -0.000003128 0.000007441 0.000004650 -0.000007015 0.000011692 0.000009119 0.000010136 -0.000006452 -0.000003871 -0.000004753 0.000006569 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-BELVIS27 PAULAPLA Optimization triflumizole_E CONF76 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 CONF76 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/CONF76/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 1.7624 1.3585 1.3576 1.3535 1.4175 1.445 1.4095 1.3939 1.3826 1.2722 1.3966 1.3069 1.3901 1.5246 1.0903 1.0926 1.5254 1.0923 1.0966 1.4093 1.4011 1.5288 1.0944 1.0958 1.3929 1.5045 1.3894 1.0837 1.3888 1.0812 1.36 1.0756 1.0938 1.0939 1.0951 1.0766 1.3904 1.0829 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 38 115.2576 125.8805 127.6405 106.4575 123.6479 105.7637 116.7982 115.8563 127.2999 112.8718 111.6015 106.4536 108.8438 109.2477 107.653 114.2582 103.7976 109.5631 110.4003 110.5347 107.9303 119.6593 121.777 118.3664 113.3229 110.1873 106.5519 110.3017 110.3264 105.822 120.758 119.8579 119.3841 121.1652 118.8897 119.944 119.2695 120.3476 120.3828 105.5924 121.6142 132.7928 111.3079 110.9762 111.0962 107.7902 107.5898 107.9188 111.5719 122.4325 125.9934 106.2942 106.2826 112.2803 106.2752 112.7544 112.4538 119.2007 120.2056 120.5935 119.1774 119.6131 121.2087 110.6139 121.4828 127.9031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -63.6341 59.3264 176.5218 -61.2052 178.5057 63.4374 -6.4261 171.2986 171.6588 -10.6165 178.4669 -1.783 0.0481 179.7982 -178.2761 2.2356 0.106 -179.3823 -178.8863 3.6878 -123.402 61.7865 -0.2103 179.256 0.2428 -179.581 -53.2962 -177.7789 64.9267 124.1506 -0.3322 -117.6266 -54.5189 69.6122 -176.0368 62.0126 -173.8563 -59.5053 -178.6433 -54.5122 59.8388 -177.0745 2.9068 -2.0867 177.8945 176.4848 -3.1347 1.6086 -178.0109 61.9695 -177.9799 -57.9082 -62.0993 57.9513 178.023 -178.6541 -58.6035 61.4682 1.1261 -178.9853 -178.8553 1.0333 -64.7078 55.335 175.4786 115.2737 -124.6835 -4.5399 -0.175 179.6397 179.4405 -0.7448 -179.9638 0.3638 0.1477 -179.5247 -0.1778 179.6318 -179.8878 -0.0781 179.4897 -0.8394 -0.3243 179.3466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00224 0.00359 0.00428 0.00485 0.00693 0.00804 0.00909 0.01182 0.01482 0.01692 0.01809 0.01848 0.02051 0.02076 0.02338 0.02391 0.02586 0.02655 0.02710 0.02803 0.03127 0.03583 0.03801 0.03993 0.04494 0.04508 0.04807 0.05183 0.05844 0.05901 0.06152 0.07113 0.07709 0.09725 0.09761 0.10100 0.10653 0.10738 0.10871 0.11373 0.11988 0.12056 0.12081 0.12133 0.12468 0.12614 0.13648 0.13962 0.14467 0.15572 0.15718 0.16751 0.18313 0.19104 0.19441 0.19801 0.20562 0.20920 0.21910 0.22848 0.23176 0.23612 0.23737 0.23821 0.24451 0.25153 0.25851 0.26821 0.27191 0.28068 0.29365 0.30509 0.31523 0.31707 0.32155 0.32686 0.32757 0.32965 0.33096 0.33202 0.33666 0.33836 0.34109 0.34346 0.35115 0.35876 0.35981 0.36183 0.36437 0.36995 0.37385 0.37910 0.38948 0.39096 0.39394 0.42193 0.42995 0.44523 0.45462 0.46337 0.46706 0.47979 0.48517 0.50487 0.51019 0.57513 0.58789 0.77271 Angle between quadratic step and forces= 66.13 degrees. 1 2 0.00047893 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33036 2.56714 2.56549 2.55774 2.67873 2.73058 2.66352 2.63404 2.61280 2.40402 2.63913 2.46972 2.62700 2.88114 2.06042 2.06479 2.88264 2.06409 2.07224 2.66328 2.64766 2.88903 2.06812 2.07081 2.63228 2.84316 2.62554 2.04789 2.62441 2.04312 2.57010 2.03251 2.06698 2.06709 2.06946 2.03448 2.62739 2.04631 2.03923 2.01162 2.19703 2.22775 1.85803 2.15806 1.84593 2.03851 2.02207 2.22180 1.96998 1.94781 1.85797 1.89968 1.90673 1.87890 1.99418 1.81161 1.91224 1.92685 1.92919 1.88374 2.08845 2.12541 2.06588 1.97786 1.92313 1.85968 1.92513 1.92556 1.84694 2.10762 2.09192 2.08365 2.11473 2.07502 2.09342 2.08165 2.10046 2.10108 1.84294 2.12257 2.31767 1.94269 1.93690 1.93899 1.88129 1.87780 1.88354 1.94730 2.13685 2.19900 1.85518 1.85498 1.95966 1.85485 1.96794 1.96269 2.08044 2.09798 2.10475 2.08004 2.08764 2.11549 1.93058 2.12027 2.23233 -1.11062 1.03544 3.08089 -1.06823 3.11551 1.10719 -0.11216 2.98972 2.99601 -0.18529 3.11484 -0.03112 0.00084 3.13807 -3.11150 0.03902 0.00185 -3.13081 -3.12216 0.06436 -2.15377 1.07838 -0.00367 3.12861 0.00424 -3.13428 -0.93019 -3.10283 1.13318 2.16684 -0.00580 -2.05297 -0.95153 1.21496 -3.07242 1.08232 -3.03437 -1.03856 -3.11791 -0.95142 1.04438 -3.09053 0.05073 -0.03642 3.10485 3.08024 -0.05471 0.02808 -3.10688 1.08157 -3.10633 -1.01069 -1.08384 1.01144 3.10709 -3.11810 -1.02282 1.07282 0.01965 -3.12388 -3.12161 0.01803 -1.12936 0.96578 3.06268 2.01191 -2.17614 -0.07924 -0.00305 3.13530 3.13183 -0.01300 -3.14096 0.00635 0.00258 -3.13330 -0.00310 3.13517 -3.13963 -0.00136 3.13269 -0.01465 -0.00566 3.13019 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00006 0.00029 0.00025 0.00027 0.00010 0.00005 0.00003 -0.00002 -0.00010 -0.00012 -0.00005 -0.00007 0.00010 0.00012 0.00005 0.00007 0.00003 0.00009 -0.00055 -0.00052 -0.00003 -0.00005 -0.00000 -0.00000 -0.00021 -0.00017 -0.00020 -0.00027 -0.00023 -0.00026 0.00007 0.00009 0.00007 0.00009 0.00011 0.00009 0.00007 0.00009 0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00005 -0.00010 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00010 -0.00010 -0.00009 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00005 -0.00000 -0.00001 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00004 -0.00000 -0.00005 -0.00001 0.00003 0.00003 0.00005 0.00005 0.00004 -0.00000 0.00004 -0.00000 3.33034 2.56706 2.56554 2.55771 2.67875 2.73055 2.66354 2.63405 2.61283 2.40400 2.63912 2.46971 2.62702 2.88115 2.06042 2.06479 2.88264 2.06409 2.07225 2.66327 2.64767 2.88901 2.06814 2.07082 2.63227 2.84322 2.62553 2.04789 2.62442 2.04313 2.57010 2.03251 2.06699 2.06710 2.06947 2.03448 2.62742 2.04631 2.03923 2.01161 2.19701 2.22776 1.85804 2.15809 1.84592 2.03848 2.02205 2.22186 1.96996 1.94779 1.85796 1.89970 1.90679 1.87889 1.99419 1.81160 1.91225 1.92688 1.92916 1.88372 2.08839 2.12546 2.06589 1.97786 1.92314 1.85968 1.92514 1.92556 1.84692 2.10762 2.09192 2.08364 2.11472 2.07499 2.09345 2.08165 2.10047 2.10106 1.84292 2.12258 2.31767 1.94269 1.93691 1.93901 1.88129 1.87779 1.88354 1.94730 2.13685 2.19900 1.85519 1.85501 1.95968 1.85485 1.96789 1.96268 2.08045 2.09800 2.10473 2.08005 2.08764 2.11548 1.93059 2.12027 2.23232 -1.11051 1.03554 3.08095 -1.06795 3.11576 1.10746 -0.11206 2.98977 2.99605 -0.18531 3.11473 -0.03124 0.00079 3.13800 -3.11140 0.03914 0.00190 -3.13074 -3.12213 0.06445 -2.15432 1.07786 -0.00370 3.12856 0.00423 -3.13428 -0.93041 -3.10300 1.13299 2.16656 -0.00603 -2.05323 -0.95146 1.21505 -3.07235 1.08242 -3.03426 -1.03848 -3.11784 -0.95133 1.04445 -3.09051 0.05075 -0.03643 3.10484 3.08021 -0.05470 0.02808 -3.10683 1.08148 -3.10644 -1.01078 -1.08395 1.01132 3.10698 -3.11820 -1.02293 1.07273 0.01966 -3.12386 -3.12160 0.01806 -1.12937 0.96577 3.06263 2.01190 -2.17615 -0.07929 -0.00305 3.13531 3.13178 -0.01304 -3.14100 0.00635 0.00252 -3.13331 -0.00307 3.13520 -3.13958 -0.00131 3.13272 -0.01465 -0.00562 3.13019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001805 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.598945e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2181.4916958703 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 -0.0446309531 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.047366 0.000000 6.141954 2.173341 0.000000 5.179581 2.169897 2.169089 0.000000 7.656969 5.764175 4.235631 6.165638 0.000000 8.128060 4.542941 4.065075 5.940126 2.927789 0.000000 5.950171 2.962573 2.867466 4.192114 3.509459 2.285122 0.000000 10.342358 6.384609 5.916369 7.893501 4.182731 2.224515 4.487114 0.000000 6.775418 4.022497 3.398531 5.112618 2.452316 1.409472 1.272151 3.585292 0.000000 6.736316 5.179792 4.082312 5.790354 1.417521 2.487061 2.508699 4.229175 1.524631 0.000000 7.485564 5.239690 3.351585 5.296991 1.444959 3.510444 3.706469 4.856618 2.991634 2.417688 0.000000 4.555104 3.027601 2.963186 3.677288 4.055401 3.612368 1.396566 5.832464 2.353210 2.971286 4.117267 0.000000 6.410711 5.247649 3.269777 4.740488 2.495199 4.615069 4.058909 6.253894 3.705613 3.003976 1.525430 3.940486 0.000000 4.020271 2.378845 2.384690 2.377210 4.842203 4.601055 2.425818 6.792971 3.447168 4.032926 4.486976 1.409347 3.999745 0.000000 4.021522 4.312291 4.294989 4.789625 4.519083 4.373011 2.444234 6.511786 3.067413 3.242069 4.875143 1.401082 4.560718 2.413627 0.000000 2.724149 3.415057 3.482920 2.706966 5.822659 5.914086 3.703915 8.126653 4.671068 5.001342 5.444197 2.436080 4.622667 1.392940 2.787962 0.000000 8.729771 4.237830 4.255972 5.976516 4.209705 1.393876 2.802850 2.261302 2.496483 3.818512 4.521475 4.192881 5.607099 4.980273 5.122233 6.351483 0.000000 6.664255 6.646638 4.754115 6.015517 2.996926 5.633265 5.167531 7.137992 4.683465 3.557426 2.551625 4.897174 1.528807 5.078901 5.136774 5.438543 6.791092 0.000000 9.257857 5.882519 5.200812 7.195670 2.979275 1.382635 3.597564 1.306920 2.505705 2.940656 3.829122 4.844079 5.154510 5.880781 5.433148 7.155491 2.224084 5.956253 0.000000 5.220700 1.358474 1.357598 1.353496 5.114497 4.630200 2.851636 6.641563 3.801333 4.615970 4.443588 2.522140 4.145405 1.504537 3.796431 2.502100 4.712977 5.492483 5.918995 0.000000 2.731402 4.960678 4.994173 4.967444 5.560111 5.736448 3.714108 7.890591 4.397154 4.389627 5.773958 2.430674 5.124072 2.790365 1.389374 2.421323 6.460527 5.501561 6.790503 4.294679 0.000000 1.762352 4.586251 4.651197 4.095525 6.119524 6.375105 4.187903 8.592594 5.037872 5.133445 6.005288 2.792799 5.134277 2.400124 2.397564 1.388777 6.971148 5.628763 7.531680 3.776123 1.390357 0.000000 10.051037 5.498955 5.412325 7.223020 4.784369 2.193558 4.103329 1.390148 3.563170 4.634313 5.202329 5.499868 6.484286 6.320333 6.346856 7.693939 1.360036 7.583447 2.151209 5.999070 7.712686 8.289397 0.000000 5.757427 5.111725 4.000152 5.405980 2.082350 3.390686 2.647786 5.286048 2.141766 1.090329 2.704686 2.550263 2.686084 3.508193 2.587339 4.245744 4.620520 3.081447 4.010859 4.345818 3.525888 4.237468 5.579801 0.000000 7.263540 6.047151 5.132969 6.794342 2.020054 2.794911 3.179503 4.179073 2.148648 1.092641 3.321424 3.666332 3.953446 4.884192 3.610403 5.783557 4.158083 4.223203 2.896478 5.585652 4.755971 5.714708 4.786502 1.762167 0.000000 8.459424 6.126362 4.158414 6.110757 2.008426 4.182308 4.729127 5.097916 3.924152 3.290144 1.092267 5.206906 2.163693 5.529634 5.950009 6.458539 5.131932 2.824429 4.206823 5.359210 6.827974 7.037976 5.589196 3.664265 4.027894 0.000000 7.549893 4.400197 2.578092 4.684315 2.086035 3.014785 3.222899 4.426441 2.678910 2.714462 1.096585 3.837393 2.168631 4.105461 4.850744 5.229732 3.765758 3.497852 3.559317 3.774919 5.837867 5.981758 4.515768 3.113356 3.690246 1.770038 0.000000 5.404895 4.507677 2.764374 3.998526 2.842806 4.435633 3.364062 6.346571 3.301456 2.811084 2.162606 2.980775 1.094402 2.973101 3.598642 3.552480 5.371664 2.167024 5.217996 3.346598 4.098680 4.060284 6.418645 2.234139 3.808283 3.067598 2.473607 0.000000 6.729174 5.266274 3.145856 4.451148 3.392774 5.268445 4.677799 6.830762 4.469541 3.995368 2.116649 4.545580 1.095828 4.292304 5.324207 4.847914 6.083910 2.168406 5.848247 4.122768 5.790736 5.560771 6.950001 3.718869 4.987229 2.445636 2.452030 1.747146 0.000000 4.877894 5.041825 5.009893 5.760627 4.410844 4.140042 2.671385 6.114356 2.963483 3.019683 5.075686 2.145815 4.987540 3.394134 1.083694 3.871566 4.989329 5.430149 5.028710 4.664057 2.146592 3.382144 6.088079 2.558245 3.057154 6.103323 5.127474 4.165434 5.876293 0.000000 2.859737 3.632237 3.729017 2.341738 6.584429 6.734738 4.575410 8.914192 5.554226 5.903322 6.012072 3.416472 5.079843 2.151980 3.869122 1.081172 7.074764 5.917879 7.990589 2.704034 3.399504 2.148600 8.413413 5.159632 6.750915 6.956809 5.750315 4.086440 5.083720 4.952720 0.000000 8.271556 3.373615 3.847398 5.295423 4.802904 2.161356 2.592021 3.320680 2.793113 4.276183 4.915281 3.870484 5.792623 4.465197 4.919496 5.822328 1.075558 7.083912 3.247438 4.075879 6.174525 6.542432 2.234731 4.887774 4.746451 5.627965 4.050034 5.403284 6.174528 4.954741 6.472892 0.000000 6.601638 6.904831 5.203221 6.514303 2.723683 5.394784 5.000595 6.881640 4.408090 3.068152 2.839179 4.740563 2.179204 5.191988 4.734733 5.563164 6.665195 1.093798 5.632099 5.830210 5.146467 5.529981 7.430287 2.551869 3.507779 3.225830 3.829206 2.535871 3.083823 4.841357 6.201381 7.033424 0.000000 6.156663 6.929931 5.102655 5.992949 4.018749 6.502445 5.723347 8.136196 5.432747 4.380788 3.498176 5.203941 2.175102 5.179539 5.341011 5.260259 7.616199 1.093856 6.941919 5.671669 5.429734 5.375525 8.500466 3.701087 5.049804 3.809638 4.325745 2.504916 2.510056 5.763010 5.615616 7.800906 1.767492 0.000000 7.729490 7.424502 5.414524 6.799436 3.303000 6.107145 5.972977 7.339029 5.349432 4.192751 2.805468 5.861129 2.177552 6.049754 6.161135 6.471986 7.258933 1.095111 6.230292 6.308875 6.585012 6.716760 7.901154 3.930773 4.776775 2.637648 3.815488 3.081555 2.530531 6.387379 6.900977 7.648457 1.766247 1.769999 0.000000 9.320037 6.570502 5.649841 7.666004 2.519372 2.160410 4.065723 2.126240 2.828682 2.671434 3.641899 5.134896 4.944415 6.224797 5.539034 7.403955 3.253841 5.489084 1.076598 6.415807 6.836293 7.653209 3.201404 3.749873 2.395436 3.913351 3.688534 5.126673 5.737935 5.052408 8.271338 4.230434 5.050263 6.512486 5.680852 0.000000 2.875628 6.011636 6.051888 6.020708 6.169946 6.455953 4.589700 8.528972 5.142398 4.967078 6.536011 3.410057 5.873043 3.873206 2.148671 3.402246 7.246592 6.022890 7.403823 5.377447 1.082861 2.153642 8.442567 4.088451 5.136038 7.557674 6.708876 4.912069 6.607067 2.475127 4.293187 7.026514 5.529402 5.897808 7.090484 7.353922 0.000000 10.901568 5.998978 6.114823 7.822142 5.823719 3.249992 4.994005 2.159597 4.586067 5.707645 6.154480 6.380291 7.442066 7.113445 7.267877 8.491826 2.194858 8.589792 3.173977 6.662607 8.618180 9.147499 1.079114 6.637927 5.857295 6.478136 5.399686 7.381009 7.828361 7.030752 9.157237 2.754348 8.479389 9.501357 8.878022 4.185567 9.362734 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498547 0.1521476 0.1403495 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= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.64D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21630321200 -1580.21630321203 -0.000000000030 -1580.21630321 2 1.574852256154e+03 -8.078266511638e+03 2.741752394907e+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. 11759 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= 810000000 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= 3.43D+02 1.00D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.90D+01 1.25D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.46D-01 8.47D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.66D-03 7.95D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.05D-05 3.33D-04. 102 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.20D-08 1.24D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.09D-11 5.14D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.32D-14 2.39D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.47D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.837 -13.020 242.566 -0.680 -23.378 238.977 430.404 -7.405 273.544 -4.406 -33.505 275.129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94730.200S Sat Dec 18 04:40:10 2021 -1.46536014e+00 1.11050245e+00 -7.89941946e-01 4.10836839e+02 -1.30201821e+01 2.42566084e+02 -6.80260555e-01 -2.33783043e+01 2.38976930e+02 -12.3801 -6.9863 -0.0016 -0.0008 -0.0002 7.3785 30.2090 38.2863 42.1647 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 30.1583 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-0.000009331 -0.000003225 -0.000002925 0.000002819 0.000003936 -0.000001114 0.000001124 -0.000003243 0.000000525 0.000001962 -0.000000166 -0.000003127 0.000007441 0.000004650 -0.000007011 0.000011691 0.000009119 0.000010140 -0.000006457 -0.000003872 -0.000004753 0.000006569 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 18-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/CONF76 #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 CONF76 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 2181.4916958703 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 -0.0446309531 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.047366 0.000000 6.141954 2.173341 0.000000 5.179581 2.169897 2.169089 0.000000 7.656969 5.764175 4.235631 6.165638 0.000000 8.128060 4.542941 4.065075 5.940126 2.927789 0.000000 5.950171 2.962573 2.867466 4.192114 3.509459 2.285122 0.000000 10.342358 6.384609 5.916369 7.893501 4.182731 2.224515 4.487114 0.000000 6.775418 4.022497 3.398531 5.112618 2.452316 1.409472 1.272151 3.585292 0.000000 6.736316 5.179792 4.082312 5.790354 1.417521 2.487061 2.508699 4.229175 1.524631 0.000000 7.485564 5.239690 3.351585 5.296991 1.444959 3.510444 3.706469 4.856618 2.991634 2.417688 0.000000 4.555104 3.027601 2.963186 3.677288 4.055401 3.612368 1.396566 5.832464 2.353210 2.971286 4.117267 0.000000 6.410711 5.247649 3.269777 4.740488 2.495199 4.615069 4.058909 6.253894 3.705613 3.003976 1.525430 3.940486 0.000000 4.020271 2.378845 2.384690 2.377210 4.842203 4.601055 2.425818 6.792971 3.447168 4.032926 4.486976 1.409347 3.999745 0.000000 4.021522 4.312291 4.294989 4.789625 4.519083 4.373011 2.444234 6.511786 3.067413 3.242069 4.875143 1.401082 4.560718 2.413627 0.000000 2.724149 3.415057 3.482920 2.706966 5.822659 5.914086 3.703915 8.126653 4.671068 5.001342 5.444197 2.436080 4.622667 1.392940 2.787962 0.000000 8.729771 4.237830 4.255972 5.976516 4.209705 1.393876 2.802850 2.261302 2.496483 3.818512 4.521475 4.192881 5.607099 4.980273 5.122233 6.351483 0.000000 6.664255 6.646638 4.754115 6.015517 2.996926 5.633265 5.167531 7.137992 4.683465 3.557426 2.551625 4.897174 1.528807 5.078901 5.136774 5.438543 6.791092 0.000000 9.257857 5.882519 5.200812 7.195670 2.979275 1.382635 3.597564 1.306920 2.505705 2.940656 3.829122 4.844079 5.154510 5.880781 5.433148 7.155491 2.224084 5.956253 0.000000 5.220700 1.358474 1.357598 1.353496 5.114497 4.630200 2.851636 6.641563 3.801333 4.615970 4.443588 2.522140 4.145405 1.504537 3.796431 2.502100 4.712977 5.492483 5.918995 0.000000 2.731402 4.960678 4.994173 4.967444 5.560111 5.736448 3.714108 7.890591 4.397154 4.389627 5.773958 2.430674 5.124072 2.790365 1.389374 2.421323 6.460527 5.501561 6.790503 4.294679 0.000000 1.762352 4.586251 4.651197 4.095525 6.119524 6.375105 4.187903 8.592594 5.037872 5.133445 6.005288 2.792799 5.134277 2.400124 2.397564 1.388777 6.971148 5.628763 7.531680 3.776123 1.390357 0.000000 10.051037 5.498955 5.412325 7.223020 4.784369 2.193558 4.103329 1.390148 3.563170 4.634313 5.202329 5.499868 6.484286 6.320333 6.346856 7.693939 1.360036 7.583447 2.151209 5.999070 7.712686 8.289397 0.000000 5.757427 5.111725 4.000152 5.405980 2.082350 3.390686 2.647786 5.286048 2.141766 1.090329 2.704686 2.550263 2.686084 3.508193 2.587339 4.245744 4.620520 3.081447 4.010859 4.345818 3.525888 4.237468 5.579801 0.000000 7.263540 6.047151 5.132969 6.794342 2.020054 2.794911 3.179503 4.179073 2.148648 1.092641 3.321424 3.666332 3.953446 4.884192 3.610403 5.783557 4.158083 4.223203 2.896478 5.585652 4.755971 5.714708 4.786502 1.762167 0.000000 8.459424 6.126362 4.158414 6.110757 2.008426 4.182308 4.729127 5.097916 3.924152 3.290144 1.092267 5.206906 2.163693 5.529634 5.950009 6.458539 5.131932 2.824429 4.206823 5.359210 6.827974 7.037976 5.589196 3.664265 4.027894 0.000000 7.549893 4.400197 2.578092 4.684315 2.086035 3.014785 3.222899 4.426441 2.678910 2.714462 1.096585 3.837393 2.168631 4.105461 4.850744 5.229732 3.765758 3.497852 3.559317 3.774919 5.837867 5.981758 4.515768 3.113356 3.690246 1.770038 0.000000 5.404895 4.507677 2.764374 3.998526 2.842806 4.435633 3.364062 6.346571 3.301456 2.811084 2.162606 2.980775 1.094402 2.973101 3.598642 3.552480 5.371664 2.167024 5.217996 3.346598 4.098680 4.060284 6.418645 2.234139 3.808283 3.067598 2.473607 0.000000 6.729174 5.266274 3.145856 4.451148 3.392774 5.268445 4.677799 6.830762 4.469541 3.995368 2.116649 4.545580 1.095828 4.292304 5.324207 4.847914 6.083910 2.168406 5.848247 4.122768 5.790736 5.560771 6.950001 3.718869 4.987229 2.445636 2.452030 1.747146 0.000000 4.877894 5.041825 5.009893 5.760627 4.410844 4.140042 2.671385 6.114356 2.963483 3.019683 5.075686 2.145815 4.987540 3.394134 1.083694 3.871566 4.989329 5.430149 5.028710 4.664057 2.146592 3.382144 6.088079 2.558245 3.057154 6.103323 5.127474 4.165434 5.876293 0.000000 2.859737 3.632237 3.729017 2.341738 6.584429 6.734738 4.575410 8.914192 5.554226 5.903322 6.012072 3.416472 5.079843 2.151980 3.869122 1.081172 7.074764 5.917879 7.990589 2.704034 3.399504 2.148600 8.413413 5.159632 6.750915 6.956809 5.750315 4.086440 5.083720 4.952720 0.000000 8.271556 3.373615 3.847398 5.295423 4.802904 2.161356 2.592021 3.320680 2.793113 4.276183 4.915281 3.870484 5.792623 4.465197 4.919496 5.822328 1.075558 7.083912 3.247438 4.075879 6.174525 6.542432 2.234731 4.887774 4.746451 5.627965 4.050034 5.403284 6.174528 4.954741 6.472892 0.000000 6.601638 6.904831 5.203221 6.514303 2.723683 5.394784 5.000595 6.881640 4.408090 3.068152 2.839179 4.740563 2.179204 5.191988 4.734733 5.563164 6.665195 1.093798 5.632099 5.830210 5.146467 5.529981 7.430287 2.551869 3.507779 3.225830 3.829206 2.535871 3.083823 4.841357 6.201381 7.033424 0.000000 6.156663 6.929931 5.102655 5.992949 4.018749 6.502445 5.723347 8.136196 5.432747 4.380788 3.498176 5.203941 2.175102 5.179539 5.341011 5.260259 7.616199 1.093856 6.941919 5.671669 5.429734 5.375525 8.500466 3.701087 5.049804 3.809638 4.325745 2.504916 2.510056 5.763010 5.615616 7.800906 1.767492 0.000000 7.729490 7.424502 5.414524 6.799436 3.303000 6.107145 5.972977 7.339029 5.349432 4.192751 2.805468 5.861129 2.177552 6.049754 6.161135 6.471986 7.258933 1.095111 6.230292 6.308875 6.585012 6.716760 7.901154 3.930773 4.776775 2.637648 3.815488 3.081555 2.530531 6.387379 6.900977 7.648457 1.766247 1.769999 0.000000 9.320037 6.570502 5.649841 7.666004 2.519372 2.160410 4.065723 2.126240 2.828682 2.671434 3.641899 5.134896 4.944415 6.224797 5.539034 7.403955 3.253841 5.489084 1.076598 6.415807 6.836293 7.653209 3.201404 3.749873 2.395436 3.913351 3.688534 5.126673 5.737935 5.052408 8.271338 4.230434 5.050263 6.512486 5.680852 0.000000 2.875628 6.011636 6.051888 6.020708 6.169946 6.455953 4.589700 8.528972 5.142398 4.967078 6.536011 3.410057 5.873043 3.873206 2.148671 3.402246 7.246592 6.022890 7.403823 5.377447 1.082861 2.153642 8.442567 4.088451 5.136038 7.557674 6.708876 4.912069 6.607067 2.475127 4.293187 7.026514 5.529402 5.897808 7.090484 7.353922 0.000000 10.901568 5.998978 6.114823 7.822142 5.823719 3.249992 4.994005 2.159597 4.586067 5.707645 6.154480 6.380291 7.442066 7.113445 7.267877 8.491826 2.194858 8.589792 3.173977 6.662607 8.618180 9.147499 1.079114 6.637927 5.857295 6.478136 5.399686 7.381009 7.828361 7.030752 9.157237 2.754348 8.479389 9.501357 8.878022 4.185567 9.362734 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498547 0.1521476 0.1403495 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= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.64D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21630321204 -1580.21630321 1 1.574852256071e+03 -8.078266510581e+03 2.741752393933e+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. PT1202.200S Sat Dec 18 04:41:39 2021 GINC-BELVIS27 PAULAPLA 18-Dec-2021 0 Wavefunction triflumizole_E CONF76 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2163032 RMSD=1.630e-09 Dipole=-1.1508649,1.6120298,-0.2852618 Quadrupole=-18.651712,7.4340486,11.2176633,3.7012779,5.6107627,-3.5610711 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8180915736 1.9077026074 -0.278068987 0 -1.0019114898 -2.726387319 0.4517399934 0 -0.0134440356 -1.3180427219 1.7794858006 0 -2.1023012762 -1.8160674626 2.0854204824 0 2.7873210269 1.6159374067 0.5596323803 0 2.8034702561 -0.7932262557 -1.1039830526 0 0.5311225723 -0.6111924571 -0.9456141074 0 4.9255877656 -1.345943009 -1.4775997445 0 1.6516199172 -0.012402383 -0.8800021357 0 1.8979565417 1.4513607665 -0.5318400781 0 2.3202412389 1.0872308929 1.8206689371 0 -0.6987072418 0.02694129 -0.7703966911 0 1.0345611917 1.7295738347 2.3319013974 0 -1.5874350231 -0.4321618982 0.2224000231 0 -1.127457826 1.0503026928 -1.6259281291 0 -2.8443164511 0.1480772502 0.3768497409 0 2.8334618587 -2.177426795 -1.2651621274 0 1.118397428 3.2525826184 2.4351735043 0 4.1070805712 -0.3542446657 -1.2438916797 0 -1.1795174136 -1.5619145922 1.1284317766 0 -2.3835251809 1.6269774854 -1.4841529989 0 -3.2277249522 1.1746711381 -0.4762650932 0 4.137687288 -2.4911887995 -1.4893204951 0 0.938885596 1.9350370731 -0.344603931 0 2.3603193397 1.9518823904 -1.3859849419 0 3.145090652 1.2867339802 2.5083242197 0 2.2019921358 -0.0000980295 1.741733208 0 0.1896111473 1.4377335244 1.7005496253 0 0.8369418254 1.2915666578 3.316754152 0 -0.4632421413 1.3873159174 -2.4130956429 0 -3.5144906769 -0.1983985943 1.1512869435 0 1.9397539859 -2.7722100313 -1.1992534908 0 1.2918750973 3.7083967369 1.4561268445 0 0.1908563335 3.6693782829 2.8382501116 0 1.9389539111 3.5584954616 3.0927234095 0 4.3794090812 0.6836230897 -1.1559666785 0 -2.6967925968 2.4210116927 -2.1504576261 0 4.565352235 -3.467775154 -1.6562588113 Gaussian 16 18-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/CONF76 #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 CONF76 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 2181.4916958703 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 -0.0446309531 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.047366 0.000000 6.141954 2.173341 0.000000 5.179581 2.169897 2.169089 0.000000 7.656969 5.764175 4.235631 6.165638 0.000000 8.128060 4.542941 4.065075 5.940126 2.927789 0.000000 5.950171 2.962573 2.867466 4.192114 3.509459 2.285122 0.000000 10.342358 6.384609 5.916369 7.893501 4.182731 2.224515 4.487114 0.000000 6.775418 4.022497 3.398531 5.112618 2.452316 1.409472 1.272151 3.585292 0.000000 6.736316 5.179792 4.082312 5.790354 1.417521 2.487061 2.508699 4.229175 1.524631 0.000000 7.485564 5.239690 3.351585 5.296991 1.444959 3.510444 3.706469 4.856618 2.991634 2.417688 0.000000 4.555104 3.027601 2.963186 3.677288 4.055401 3.612368 1.396566 5.832464 2.353210 2.971286 4.117267 0.000000 6.410711 5.247649 3.269777 4.740488 2.495199 4.615069 4.058909 6.253894 3.705613 3.003976 1.525430 3.940486 0.000000 4.020271 2.378845 2.384690 2.377210 4.842203 4.601055 2.425818 6.792971 3.447168 4.032926 4.486976 1.409347 3.999745 0.000000 4.021522 4.312291 4.294989 4.789625 4.519083 4.373011 2.444234 6.511786 3.067413 3.242069 4.875143 1.401082 4.560718 2.413627 0.000000 2.724149 3.415057 3.482920 2.706966 5.822659 5.914086 3.703915 8.126653 4.671068 5.001342 5.444197 2.436080 4.622667 1.392940 2.787962 0.000000 8.729771 4.237830 4.255972 5.976516 4.209705 1.393876 2.802850 2.261302 2.496483 3.818512 4.521475 4.192881 5.607099 4.980273 5.122233 6.351483 0.000000 6.664255 6.646638 4.754115 6.015517 2.996926 5.633265 5.167531 7.137992 4.683465 3.557426 2.551625 4.897174 1.528807 5.078901 5.136774 5.438543 6.791092 0.000000 9.257857 5.882519 5.200812 7.195670 2.979275 1.382635 3.597564 1.306920 2.505705 2.940656 3.829122 4.844079 5.154510 5.880781 5.433148 7.155491 2.224084 5.956253 0.000000 5.220700 1.358474 1.357598 1.353496 5.114497 4.630200 2.851636 6.641563 3.801333 4.615970 4.443588 2.522140 4.145405 1.504537 3.796431 2.502100 4.712977 5.492483 5.918995 0.000000 2.731402 4.960678 4.994173 4.967444 5.560111 5.736448 3.714108 7.890591 4.397154 4.389627 5.773958 2.430674 5.124072 2.790365 1.389374 2.421323 6.460527 5.501561 6.790503 4.294679 0.000000 1.762352 4.586251 4.651197 4.095525 6.119524 6.375105 4.187903 8.592594 5.037872 5.133445 6.005288 2.792799 5.134277 2.400124 2.397564 1.388777 6.971148 5.628763 7.531680 3.776123 1.390357 0.000000 10.051037 5.498955 5.412325 7.223020 4.784369 2.193558 4.103329 1.390148 3.563170 4.634313 5.202329 5.499868 6.484286 6.320333 6.346856 7.693939 1.360036 7.583447 2.151209 5.999070 7.712686 8.289397 0.000000 5.757427 5.111725 4.000152 5.405980 2.082350 3.390686 2.647786 5.286048 2.141766 1.090329 2.704686 2.550263 2.686084 3.508193 2.587339 4.245744 4.620520 3.081447 4.010859 4.345818 3.525888 4.237468 5.579801 0.000000 7.263540 6.047151 5.132969 6.794342 2.020054 2.794911 3.179503 4.179073 2.148648 1.092641 3.321424 3.666332 3.953446 4.884192 3.610403 5.783557 4.158083 4.223203 2.896478 5.585652 4.755971 5.714708 4.786502 1.762167 0.000000 8.459424 6.126362 4.158414 6.110757 2.008426 4.182308 4.729127 5.097916 3.924152 3.290144 1.092267 5.206906 2.163693 5.529634 5.950009 6.458539 5.131932 2.824429 4.206823 5.359210 6.827974 7.037976 5.589196 3.664265 4.027894 0.000000 7.549893 4.400197 2.578092 4.684315 2.086035 3.014785 3.222899 4.426441 2.678910 2.714462 1.096585 3.837393 2.168631 4.105461 4.850744 5.229732 3.765758 3.497852 3.559317 3.774919 5.837867 5.981758 4.515768 3.113356 3.690246 1.770038 0.000000 5.404895 4.507677 2.764374 3.998526 2.842806 4.435633 3.364062 6.346571 3.301456 2.811084 2.162606 2.980775 1.094402 2.973101 3.598642 3.552480 5.371664 2.167024 5.217996 3.346598 4.098680 4.060284 6.418645 2.234139 3.808283 3.067598 2.473607 0.000000 6.729174 5.266274 3.145856 4.451148 3.392774 5.268445 4.677799 6.830762 4.469541 3.995368 2.116649 4.545580 1.095828 4.292304 5.324207 4.847914 6.083910 2.168406 5.848247 4.122768 5.790736 5.560771 6.950001 3.718869 4.987229 2.445636 2.452030 1.747146 0.000000 4.877894 5.041825 5.009893 5.760627 4.410844 4.140042 2.671385 6.114356 2.963483 3.019683 5.075686 2.145815 4.987540 3.394134 1.083694 3.871566 4.989329 5.430149 5.028710 4.664057 2.146592 3.382144 6.088079 2.558245 3.057154 6.103323 5.127474 4.165434 5.876293 0.000000 2.859737 3.632237 3.729017 2.341738 6.584429 6.734738 4.575410 8.914192 5.554226 5.903322 6.012072 3.416472 5.079843 2.151980 3.869122 1.081172 7.074764 5.917879 7.990589 2.704034 3.399504 2.148600 8.413413 5.159632 6.750915 6.956809 5.750315 4.086440 5.083720 4.952720 0.000000 8.271556 3.373615 3.847398 5.295423 4.802904 2.161356 2.592021 3.320680 2.793113 4.276183 4.915281 3.870484 5.792623 4.465197 4.919496 5.822328 1.075558 7.083912 3.247438 4.075879 6.174525 6.542432 2.234731 4.887774 4.746451 5.627965 4.050034 5.403284 6.174528 4.954741 6.472892 0.000000 6.601638 6.904831 5.203221 6.514303 2.723683 5.394784 5.000595 6.881640 4.408090 3.068152 2.839179 4.740563 2.179204 5.191988 4.734733 5.563164 6.665195 1.093798 5.632099 5.830210 5.146467 5.529981 7.430287 2.551869 3.507779 3.225830 3.829206 2.535871 3.083823 4.841357 6.201381 7.033424 0.000000 6.156663 6.929931 5.102655 5.992949 4.018749 6.502445 5.723347 8.136196 5.432747 4.380788 3.498176 5.203941 2.175102 5.179539 5.341011 5.260259 7.616199 1.093856 6.941919 5.671669 5.429734 5.375525 8.500466 3.701087 5.049804 3.809638 4.325745 2.504916 2.510056 5.763010 5.615616 7.800906 1.767492 0.000000 7.729490 7.424502 5.414524 6.799436 3.303000 6.107145 5.972977 7.339029 5.349432 4.192751 2.805468 5.861129 2.177552 6.049754 6.161135 6.471986 7.258933 1.095111 6.230292 6.308875 6.585012 6.716760 7.901154 3.930773 4.776775 2.637648 3.815488 3.081555 2.530531 6.387379 6.900977 7.648457 1.766247 1.769999 0.000000 9.320037 6.570502 5.649841 7.666004 2.519372 2.160410 4.065723 2.126240 2.828682 2.671434 3.641899 5.134896 4.944415 6.224797 5.539034 7.403955 3.253841 5.489084 1.076598 6.415807 6.836293 7.653209 3.201404 3.749873 2.395436 3.913351 3.688534 5.126673 5.737935 5.052408 8.271338 4.230434 5.050263 6.512486 5.680852 0.000000 2.875628 6.011636 6.051888 6.020708 6.169946 6.455953 4.589700 8.528972 5.142398 4.967078 6.536011 3.410057 5.873043 3.873206 2.148671 3.402246 7.246592 6.022890 7.403823 5.377447 1.082861 2.153642 8.442567 4.088451 5.136038 7.557674 6.708876 4.912069 6.607067 2.475127 4.293187 7.026514 5.529402 5.897808 7.090484 7.353922 0.000000 10.901568 5.998978 6.114823 7.822142 5.823719 3.249992 4.994005 2.159597 4.586067 5.707645 6.154480 6.380291 7.442066 7.113445 7.267877 8.491826 2.194858 8.589792 3.173977 6.662607 8.618180 9.147499 1.079114 6.637927 5.857295 6.478136 5.399686 7.381009 7.828361 7.030752 9.157237 2.754348 8.479389 9.501357 8.878022 4.185567 9.362734 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498547 0.1521476 0.1403495 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= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.64D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21630321204 -1580.21630321 1 1.574852256071e+03 -8.078266510581e+03 2.741752393933e+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 3.8934 318.45 0.2255 0.000 88 90 0.10123 89 90 0.67476 -1580.07322272 2 Singlet-A 4.2628 290.85 0.0222 0.000 88 90 0.68947 89 90 -0.11362 3 Singlet-A 4.5757 270.96 0.0224 0.000 85 90 0.13346 85 92 -0.10034 86 90 0.16804 88 91 0.13600 89 91 0.63663 4 Singlet-A 4.8862 253.74 0.2049 0.000 87 90 0.67903 89 90 -0.10354 5 Singlet-A 5.0427 245.87 0.0168 0.000 88 91 0.67349 89 91 -0.17668 6 Singlet-A 5.1337 241.51 0.2837 0.000 84 90 -0.10748 85 90 -0.38994 86 90 0.43929 89 92 -0.32659 7 Singlet-A 5.2316 236.99 0.0451 0.000 84 90 -0.37611 86 90 0.29201 89 92 0.47955 8 Singlet-A 5.3396 232.20 0.0783 0.000 83 90 0.10673 84 90 0.42991 85 90 0.29406 86 90 0.38474 87 91 -0.13296 89 91 -0.11645 9 Singlet-A 5.4789 226.29 0.0661 0.000 84 90 -0.11260 88 92 0.65608 89 92 -0.19220 10 Singlet-A 5.4902 225.83 0.0341 0.000 84 90 -0.30926 85 90 0.42782 86 91 -0.13471 87 90 0.10408 87 91 -0.15354 88 91 -0.10155 88 92 -0.19584 89 91 -0.10744 89 92 -0.25762 PT35074S Sat Dec 18 05:18:36 2021 GINC-BELVIS27 PAULAPLA 18-Dec-2021 0 Electronic spectrum triflumizole_E CONF76 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2163032 RMSD=1.447e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8180915736 1.9077026074 -0.278068987 0 -1.0019114898 -2.726387319 0.4517399934 0 -0.0134440356 -1.3180427219 1.7794858006 0 -2.1023012762 -1.8160674626 2.0854204824 0 2.7873210269 1.6159374067 0.5596323803 0 2.8034702561 -0.7932262557 -1.1039830526 0 0.5311225723 -0.6111924571 -0.9456141074 0 4.9255877656 -1.345943009 -1.4775997445 0 1.6516199172 -0.012402383 -0.8800021357 0 1.8979565417 1.4513607665 -0.5318400781 0 2.3202412389 1.0872308929 1.8206689371 0 -0.6987072418 0.02694129 -0.7703966911 0 1.0345611917 1.7295738347 2.3319013974 0 -1.5874350231 -0.4321618982 0.2224000231 0 -1.127457826 1.0503026928 -1.6259281291 0 -2.8443164511 0.1480772502 0.3768497409 0 2.8334618587 -2.177426795 -1.2651621274 0 1.118397428 3.2525826184 2.4351735043 0 4.1070805712 -0.3542446657 -1.2438916797 0 -1.1795174136 -1.5619145922 1.1284317766 0 -2.3835251809 1.6269774854 -1.4841529989 0 -3.2277249522 1.1746711381 -0.4762650932 0 4.137687288 -2.4911887995 -1.4893204951 0 0.938885596 1.9350370731 -0.344603931 0 2.3603193397 1.9518823904 -1.3859849419 0 3.145090652 1.2867339802 2.5083242197 0 2.2019921358 -0.0000980295 1.741733208 0 0.1896111473 1.4377335244 1.7005496253 0 0.8369418254 1.2915666578 3.316754152 0 -0.4632421413 1.3873159174 -2.4130956429 0 -3.5144906769 -0.1983985943 1.1512869435 0 1.9397539859 -2.7722100313 -1.1992534908 0 1.2918750973 3.7083967369 1.4561268445 0 0.1908563335 3.6693782829 2.8382501116 0 1.9389539111 3.5584954616 3.0927234095 0 4.3794090812 0.6836230897 -1.1559666785 0 -2.6967925968 2.4210116927 -2.1504576261 0 4.565352235 -3.467775154 -1.6562588113 Gaussian 16 18-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/CONF76 #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 CONF76 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 2181.4916958703 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 -0.0446309531 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.047366 0.000000 6.141954 2.173341 0.000000 5.179581 2.169897 2.169089 0.000000 7.656969 5.764175 4.235631 6.165638 0.000000 8.128060 4.542941 4.065075 5.940126 2.927789 0.000000 5.950171 2.962573 2.867466 4.192114 3.509459 2.285122 0.000000 10.342358 6.384609 5.916369 7.893501 4.182731 2.224515 4.487114 0.000000 6.775418 4.022497 3.398531 5.112618 2.452316 1.409472 1.272151 3.585292 0.000000 6.736316 5.179792 4.082312 5.790354 1.417521 2.487061 2.508699 4.229175 1.524631 0.000000 7.485564 5.239690 3.351585 5.296991 1.444959 3.510444 3.706469 4.856618 2.991634 2.417688 0.000000 4.555104 3.027601 2.963186 3.677288 4.055401 3.612368 1.396566 5.832464 2.353210 2.971286 4.117267 0.000000 6.410711 5.247649 3.269777 4.740488 2.495199 4.615069 4.058909 6.253894 3.705613 3.003976 1.525430 3.940486 0.000000 4.020271 2.378845 2.384690 2.377210 4.842203 4.601055 2.425818 6.792971 3.447168 4.032926 4.486976 1.409347 3.999745 0.000000 4.021522 4.312291 4.294989 4.789625 4.519083 4.373011 2.444234 6.511786 3.067413 3.242069 4.875143 1.401082 4.560718 2.413627 0.000000 2.724149 3.415057 3.482920 2.706966 5.822659 5.914086 3.703915 8.126653 4.671068 5.001342 5.444197 2.436080 4.622667 1.392940 2.787962 0.000000 8.729771 4.237830 4.255972 5.976516 4.209705 1.393876 2.802850 2.261302 2.496483 3.818512 4.521475 4.192881 5.607099 4.980273 5.122233 6.351483 0.000000 6.664255 6.646638 4.754115 6.015517 2.996926 5.633265 5.167531 7.137992 4.683465 3.557426 2.551625 4.897174 1.528807 5.078901 5.136774 5.438543 6.791092 0.000000 9.257857 5.882519 5.200812 7.195670 2.979275 1.382635 3.597564 1.306920 2.505705 2.940656 3.829122 4.844079 5.154510 5.880781 5.433148 7.155491 2.224084 5.956253 0.000000 5.220700 1.358474 1.357598 1.353496 5.114497 4.630200 2.851636 6.641563 3.801333 4.615970 4.443588 2.522140 4.145405 1.504537 3.796431 2.502100 4.712977 5.492483 5.918995 0.000000 2.731402 4.960678 4.994173 4.967444 5.560111 5.736448 3.714108 7.890591 4.397154 4.389627 5.773958 2.430674 5.124072 2.790365 1.389374 2.421323 6.460527 5.501561 6.790503 4.294679 0.000000 1.762352 4.586251 4.651197 4.095525 6.119524 6.375105 4.187903 8.592594 5.037872 5.133445 6.005288 2.792799 5.134277 2.400124 2.397564 1.388777 6.971148 5.628763 7.531680 3.776123 1.390357 0.000000 10.051037 5.498955 5.412325 7.223020 4.784369 2.193558 4.103329 1.390148 3.563170 4.634313 5.202329 5.499868 6.484286 6.320333 6.346856 7.693939 1.360036 7.583447 2.151209 5.999070 7.712686 8.289397 0.000000 5.757427 5.111725 4.000152 5.405980 2.082350 3.390686 2.647786 5.286048 2.141766 1.090329 2.704686 2.550263 2.686084 3.508193 2.587339 4.245744 4.620520 3.081447 4.010859 4.345818 3.525888 4.237468 5.579801 0.000000 7.263540 6.047151 5.132969 6.794342 2.020054 2.794911 3.179503 4.179073 2.148648 1.092641 3.321424 3.666332 3.953446 4.884192 3.610403 5.783557 4.158083 4.223203 2.896478 5.585652 4.755971 5.714708 4.786502 1.762167 0.000000 8.459424 6.126362 4.158414 6.110757 2.008426 4.182308 4.729127 5.097916 3.924152 3.290144 1.092267 5.206906 2.163693 5.529634 5.950009 6.458539 5.131932 2.824429 4.206823 5.359210 6.827974 7.037976 5.589196 3.664265 4.027894 0.000000 7.549893 4.400197 2.578092 4.684315 2.086035 3.014785 3.222899 4.426441 2.678910 2.714462 1.096585 3.837393 2.168631 4.105461 4.850744 5.229732 3.765758 3.497852 3.559317 3.774919 5.837867 5.981758 4.515768 3.113356 3.690246 1.770038 0.000000 5.404895 4.507677 2.764374 3.998526 2.842806 4.435633 3.364062 6.346571 3.301456 2.811084 2.162606 2.980775 1.094402 2.973101 3.598642 3.552480 5.371664 2.167024 5.217996 3.346598 4.098680 4.060284 6.418645 2.234139 3.808283 3.067598 2.473607 0.000000 6.729174 5.266274 3.145856 4.451148 3.392774 5.268445 4.677799 6.830762 4.469541 3.995368 2.116649 4.545580 1.095828 4.292304 5.324207 4.847914 6.083910 2.168406 5.848247 4.122768 5.790736 5.560771 6.950001 3.718869 4.987229 2.445636 2.452030 1.747146 0.000000 4.877894 5.041825 5.009893 5.760627 4.410844 4.140042 2.671385 6.114356 2.963483 3.019683 5.075686 2.145815 4.987540 3.394134 1.083694 3.871566 4.989329 5.430149 5.028710 4.664057 2.146592 3.382144 6.088079 2.558245 3.057154 6.103323 5.127474 4.165434 5.876293 0.000000 2.859737 3.632237 3.729017 2.341738 6.584429 6.734738 4.575410 8.914192 5.554226 5.903322 6.012072 3.416472 5.079843 2.151980 3.869122 1.081172 7.074764 5.917879 7.990589 2.704034 3.399504 2.148600 8.413413 5.159632 6.750915 6.956809 5.750315 4.086440 5.083720 4.952720 0.000000 8.271556 3.373615 3.847398 5.295423 4.802904 2.161356 2.592021 3.320680 2.793113 4.276183 4.915281 3.870484 5.792623 4.465197 4.919496 5.822328 1.075558 7.083912 3.247438 4.075879 6.174525 6.542432 2.234731 4.887774 4.746451 5.627965 4.050034 5.403284 6.174528 4.954741 6.472892 0.000000 6.601638 6.904831 5.203221 6.514303 2.723683 5.394784 5.000595 6.881640 4.408090 3.068152 2.839179 4.740563 2.179204 5.191988 4.734733 5.563164 6.665195 1.093798 5.632099 5.830210 5.146467 5.529981 7.430287 2.551869 3.507779 3.225830 3.829206 2.535871 3.083823 4.841357 6.201381 7.033424 0.000000 6.156663 6.929931 5.102655 5.992949 4.018749 6.502445 5.723347 8.136196 5.432747 4.380788 3.498176 5.203941 2.175102 5.179539 5.341011 5.260259 7.616199 1.093856 6.941919 5.671669 5.429734 5.375525 8.500466 3.701087 5.049804 3.809638 4.325745 2.504916 2.510056 5.763010 5.615616 7.800906 1.767492 0.000000 7.729490 7.424502 5.414524 6.799436 3.303000 6.107145 5.972977 7.339029 5.349432 4.192751 2.805468 5.861129 2.177552 6.049754 6.161135 6.471986 7.258933 1.095111 6.230292 6.308875 6.585012 6.716760 7.901154 3.930773 4.776775 2.637648 3.815488 3.081555 2.530531 6.387379 6.900977 7.648457 1.766247 1.769999 0.000000 9.320037 6.570502 5.649841 7.666004 2.519372 2.160410 4.065723 2.126240 2.828682 2.671434 3.641899 5.134896 4.944415 6.224797 5.539034 7.403955 3.253841 5.489084 1.076598 6.415807 6.836293 7.653209 3.201404 3.749873 2.395436 3.913351 3.688534 5.126673 5.737935 5.052408 8.271338 4.230434 5.050263 6.512486 5.680852 0.000000 2.875628 6.011636 6.051888 6.020708 6.169946 6.455953 4.589700 8.528972 5.142398 4.967078 6.536011 3.410057 5.873043 3.873206 2.148671 3.402246 7.246592 6.022890 7.403823 5.377447 1.082861 2.153642 8.442567 4.088451 5.136038 7.557674 6.708876 4.912069 6.607067 2.475127 4.293187 7.026514 5.529402 5.897808 7.090484 7.353922 0.000000 10.901568 5.998978 6.114823 7.822142 5.823719 3.249992 4.994005 2.159597 4.586067 5.707645 6.154480 6.380291 7.442066 7.113445 7.267877 8.491826 2.194858 8.589792 3.173977 6.662607 8.618180 9.147499 1.079114 6.637927 5.857295 6.478136 5.399686 7.381009 7.828361 7.030752 9.157237 2.754348 8.479389 9.501357 8.878022 4.185567 9.362734 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498547 0.1521476 0.1403495 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= 1.07D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.52D-07 NBFU= 1037 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= 1155 1151 1152 1152 1155 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.22048263715 -1580.29630625788 -0.075823620739 -1580.29625248194 0.000053775945 -1580.29690477301 -0.000652291068 -1580.29694400101 -0.000039228000 -1580.29694784482 -0.000003843815 -1580.29694903791 -0.000001193089 -1580.29694907637 -0.000000038463 -1580.29694908527 -0.000000008895 -1580.29694908575 -0.000000000483 -1580.29694908561 0.000000000140 -1580.29694908546 0.000000000148 -1580.29694908541 0.000000000060 -1580.29694909 13 1.574476068254e+03 -8.078477561798e+03 2.742258987094e+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. PT42177.700S Sat Dec 18 06:02:43 2021 GINC-BELVIS27 PAULAPLA 18-Dec-2021 0 Single Point triflumizole_E CONF76 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2969491 RMSD=1.574e-09 Dipole=-1.0519304,1.5700953,-0.2731355 Quadrupole=-18.3563787,7.3084934,11.0478853,4.0456487,5.5430309,-3.4264188 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8180915736 1.9077026074 -0.278068987 0 -1.0019114898 -2.726387319 0.4517399934 0 -0.0134440356 -1.3180427219 1.7794858006 0 -2.1023012762 -1.8160674626 2.0854204824 0 2.7873210269 1.6159374067 0.5596323803 0 2.8034702561 -0.7932262557 -1.1039830526 0 0.5311225723 -0.6111924571 -0.9456141074 0 4.9255877656 -1.345943009 -1.4775997445 0 1.6516199172 -0.012402383 -0.8800021357 0 1.8979565417 1.4513607665 -0.5318400781 0 2.3202412389 1.0872308929 1.8206689371 0 -0.6987072418 0.02694129 -0.7703966911 0 1.0345611917 1.7295738347 2.3319013974 0 -1.5874350231 -0.4321618982 0.2224000231 0 -1.127457826 1.0503026928 -1.6259281291 0 -2.8443164511 0.1480772502 0.3768497409 0 2.8334618587 -2.177426795 -1.2651621274 0 1.118397428 3.2525826184 2.4351735043 0 4.1070805712 -0.3542446657 -1.2438916797 0 -1.1795174136 -1.5619145922 1.1284317766 0 -2.3835251809 1.6269774854 -1.4841529989 0 -3.2277249522 1.1746711381 -0.4762650932 0 4.137687288 -2.4911887995 -1.4893204951 0 0.938885596 1.9350370731 -0.344603931 0 2.3603193397 1.9518823904 -1.3859849419 0 3.145090652 1.2867339802 2.5083242197 0 2.2019921358 -0.0000980295 1.741733208 0 0.1896111473 1.4377335244 1.7005496253 0 0.8369418254 1.2915666578 3.316754152 0 -0.4632421413 1.3873159174 -2.4130956429 0 -3.5144906769 -0.1983985943 1.1512869435 0 1.9397539859 -2.7722100313 -1.1992534908 0 1.2918750973 3.7083967369 1.4561268445 0 0.1908563335 3.6693782829 2.8382501116 0 1.9389539111 3.5584954616 3.0927234095 0 4.3794090812 0.6836230897 -1.1559666785 0 -2.6967925968 2.4210116927 -2.1504576261 0 4.565352235 -3.467775154 -1.6562588113