Gaussian 16 GINC-BELVIS18 PAULAPLA Optimization triflumizole_E CONF197 octanol EM64L-G16RevC.01 12-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:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9636,1.6875,-.2249;-1.3362,-3.111,-.5362;-.7476,-2.3571,1.391;-2.8053,-2.8333,1.0038;2.1891,1.8006,.3209;2.6112,-1.0114,-.4872;.3675,-.7762,-.7203;4.7572,-1.5142,-.5497;1.4186,-.3716,-.1502;1.5181,.7125,.8916;2.3897,2.8559,1.2429;-.8664,-.1673,-.5441;3.1719,3.9651,.5738;-1.9383,-.8953,-.0135;-1.0912,1.1376,-.9779;-3.1955,-.3195,.0915;2.7402,-2.0722,-1.3611;3.3926,5.1316,1.5249;3.8712,-.7227,-.0343;-1.7086,-2.2988,.4587;-2.3461,1.712,-.884;-3.391,.9788,-.3482;4.0628,-2.3634,-1.3786;2.0453,.3191,1.772;.5122,.9839,1.2304;2.9333,2.4889,2.1248;1.4213,3.2344,1.5989;4.1352,3.5765,.2332;2.6334,4.3075,-.3139;-.2755,1.7056,-1.4062;-4.0252,-.8709,.5107;1.8954,-2.5088,-1.8635;2.4465,5.5624,1.8576;3.9466,4.8252,2.4142;3.9624,5.9268,1.0439;4.077,.0738,.6613;-2.5002,2.7258,-1.2277;4.5597,-3.1377,-1.9415; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950948/Gau-28744.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950948/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF197/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF197 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 1.7294 1.3372 1.3403 1.3362 1.4 1.4156 1.3947 1.3804 1.3698 1.2623 1.3873 1.295 1.3749 1.5068 1.099 1.0955 1.5131 1.0991 1.0989 1.4002 1.3934 1.5212 1.0932 1.0932 1.3867 1.4985 1.3833 1.0823 1.3845 1.0809 1.3544 1.0755 1.0915 1.0916 1.0901 1.0773 1.3844 1.0815 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 112.4494 125.8293 127.5902 106.5802 122.8602 105.7832 117.1178 116.1436 126.7164 108.0025 112.012 111.9332 109.1489 109.353 106.3468 109.3725 110.1044 110.0559 110.1134 110.2617 106.9074 120.0577 120.9971 118.7778 111.1397 109.4359 109.515 109.8466 109.8085 107.0027 120.4505 119.2765 120.2674 120.9371 119.5427 119.5157 119.5582 120.8943 119.5475 105.3472 122.3004 132.3491 111.5575 111.5744 111.0637 107.5986 107.4412 107.3898 111.6467 123.0285 125.3239 106.9455 106.8019 112.1612 106.6961 111.7058 112.1706 119.4067 119.7972 120.7961 119.3443 119.7907 120.865 110.6418 121.6984 127.6598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -177.2792 -57.0538 62.2904 177.4796 56.3569 -61.2447 -1.9098 176.4928 177.8654 -3.732 -179.8959 -0.4901 0.29 179.6958 179.9934 -0.3322 -0.1967 179.4776 -175.4657 6.3232 -119.7815 64.9782 0.017 -179.6484 0.1769 -179.843 70.2856 -51.7211 -167.6808 -111.4881 126.5052 10.5454 179.1473 -59.3571 57.6464 -59.7354 61.7602 178.7637 57.9962 179.4919 -63.5046 -176.108 4.7565 -0.7626 -179.8981 175.5856 -3.6267 0.2856 -178.9267 -60.5788 59.8052 179.5863 178.1659 -61.45 58.3311 60.7504 -178.8656 -59.0845 0.811 -179.2727 179.9379 -0.1458 -63.2408 56.8162 176.5596 117.622 -122.3209 -2.5775 0.1386 -179.9135 179.3511 -0.701 179.5708 -0.3784 -0.3467 179.7042 -0.2925 179.729 -179.6128 0.4086 179.9562 -0.0949 0.0088 179.9577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2107.2426736565 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= 1.42D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.61D-07 NBFU= 602 Berny optimization. local minimum Step number 12 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00399 0.00501 0.00778 0.00832 0.00989 0.01555 0.01631 0.01703 0.01776 0.01941 0.02171 0.02193 0.02246 0.02273 0.02285 0.02293 0.02295 0.02304 0.02346 0.02435 0.02519 0.02604 0.03593 0.03766 0.04347 0.04984 0.05366 0.05550 0.05605 0.05635 0.06618 0.07392 0.08254 0.10594 0.11226 0.11340 0.12123 0.13243 0.13704 0.13994 0.15555 0.15816 0.15998 0.15999 0.16000 0.16008 0.16015 0.16051 0.16092 0.19818 0.21697 0.22069 0.22304 0.22391 0.23218 0.23577 0.24169 0.24612 0.24744 0.24888 0.24956 0.24998 0.25015 0.25075 0.25259 0.27312 0.28021 0.29361 0.30530 0.31468 0.31647 0.33448 0.33699 0.33783 0.33792 0.34085 0.34447 0.34486 0.34630 0.34744 0.34932 0.35733 0.35811 0.35941 0.36153 0.36243 0.36561 0.36858 0.40016 0.43194 0.44087 0.44402 0.44852 0.46325 0.46731 0.47404 0.47680 0.48517 0.49531 0.50346 0.50655 0.53318 0.55772 0.56879 0.59810 0.66771 0.83332 -2.59066167e-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 3.33063 2.56420 2.57035 2.55696 2.68211 2.71301 2.66014 2.63324 2.61231 2.40288 2.64118 2.46943 2.62686 2.86021 2.07585 2.06719 2.86841 2.07731 2.07708 2.66188 2.64860 2.89154 2.06954 2.06968 2.63268 2.84199 2.62547 2.04715 2.62446 2.04321 2.57047 2.03261 2.06912 2.06904 2.06616 2.03545 2.62750 2.04634 2.03922 1.96489 2.20167 2.22297 1.85833 2.14766 1.84540 2.04711 2.02265 2.21301 1.89007 1.93879 1.94146 1.90699 1.90760 1.87865 1.89399 1.90789 1.90781 1.93510 1.93472 1.88413 2.09609 2.11631 2.06708 1.95077 1.89782 1.89784 1.92317 1.92264 1.86951 2.10802 2.08901 2.08606 2.11313 2.07622 2.09380 2.08097 2.10070 2.10151 1.84251 2.12321 2.31742 1.94256 1.94266 1.93441 1.88174 1.87996 1.87979 1.94762 2.13663 2.19871 1.85530 1.85553 1.96511 1.85490 1.96007 1.96447 2.08139 2.09734 2.10445 2.08033 2.08723 2.11562 1.93089 2.12032 2.23197 -3.11174 -1.01752 1.07486 -3.13893 1.03181 -1.02700 -0.01882 3.09411 3.09759 -0.07267 3.12593 -0.02482 0.00521 3.13764 -3.12412 -0.00416 -0.00373 3.11623 -3.04330 0.13050 -2.17088 1.06447 0.00064 -3.11839 0.00284 -3.13653 1.24024 -0.87376 -2.92533 -1.93316 2.23601 0.18445 3.13906 -1.01720 1.01278 -1.04855 1.07837 3.10836 1.04381 -3.11245 -1.08247 -3.07068 0.08561 -0.02022 3.13606 3.06187 -0.06981 0.01252 -3.11916 -1.04972 1.04993 -3.14156 3.12119 -1.06234 1.02935 1.06221 -3.12132 -1.02963 0.01548 -3.12674 -3.14077 0.00019 -1.10430 0.98926 3.08185 2.05180 -2.13783 -0.04524 -0.00022 3.14079 3.13137 -0.01081 3.13702 -0.00274 -0.00394 3.13948 -0.00505 3.13415 -3.13602 0.00318 3.13857 -0.00485 -0.00243 3.13733 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00028 -0.00026 -0.00028 -0.00007 -0.00007 -0.00007 -0.00027 -0.00052 -0.00018 -0.00044 -0.00011 -0.00006 -0.00018 -0.00013 0.00016 -0.00003 0.00024 0.00004 -0.00037 -0.00008 0.00014 0.00013 -0.00019 0.00002 0.00007 0.00007 0.00040 0.00039 0.00037 0.00011 0.00011 0.00008 -0.00005 -0.00006 -0.00005 -0.00007 -0.00008 -0.00007 -0.00003 -0.00004 -0.00003 0.00003 0.00006 0.00004 0.00007 -0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00007 -0.00003 0.00005 0.00006 0.00006 0.00008 0.00010 0.00010 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00008 0.00007 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 3.33067 2.56420 2.57033 2.55693 2.68214 2.71305 2.66014 2.63324 2.61231 2.40288 2.64120 2.46942 2.62686 2.86021 2.07585 2.06719 2.86839 2.07730 2.07707 2.66188 2.64860 2.89155 2.06954 2.06968 2.63270 2.84201 2.62547 2.04715 2.62444 2.04321 2.57047 2.03261 2.06912 2.06904 2.06616 2.03546 2.62751 2.04634 2.03922 1.96486 2.20166 2.22298 1.85834 2.14765 1.84541 2.04712 2.02266 2.21299 1.89006 1.93878 1.94143 1.90702 1.90761 1.87865 1.89399 1.90787 1.90779 1.93510 1.93474 1.88415 2.09613 2.11626 2.06710 1.95076 1.89784 1.89785 1.92316 1.92264 1.86951 2.10800 2.08904 2.08606 2.11313 2.07621 2.09381 2.08097 2.10070 2.10151 1.84250 2.12322 2.31742 1.94256 1.94267 1.93441 1.88174 1.87996 1.87978 1.94762 2.13662 2.19871 1.85532 1.85554 1.96510 1.85491 1.96006 1.96445 2.08138 2.09734 2.10446 2.08033 2.08722 2.11564 1.93089 2.12031 2.23198 -3.11203 -1.01778 1.07458 -3.13901 1.03174 -1.02707 -0.01909 3.09358 3.09741 -0.07310 3.12583 -0.02488 0.00503 3.13751 -3.12396 -0.00419 -0.00350 3.11627 -3.04367 0.13042 -2.17074 1.06460 0.00045 -3.11838 0.00291 -3.13646 1.24064 -0.87337 -2.92496 -1.93305 2.23612 0.18453 3.13900 -1.01727 1.01273 -1.04863 1.07829 3.10829 1.04377 -3.11250 -1.08250 -3.07065 0.08567 -0.02019 3.13613 3.06187 -0.06984 0.01251 -3.11920 -1.04975 1.04991 -3.14159 3.12116 -1.06237 1.02932 1.06219 -3.12134 -1.02965 0.01545 -3.12674 -3.14084 0.00016 -1.10425 0.98932 3.08191 2.05188 -2.13773 -0.04514 -0.00023 3.14076 3.13139 -0.01081 3.13705 -0.00274 -0.00395 3.13945 -0.00497 3.13422 -3.13600 0.00319 3.13856 -0.00484 -0.00242 3.13736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.001460 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.295330e-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 1.7625 1.3569 1.3602 1.3531 1.4193 1.4357 1.4077 1.3934 1.3824 1.2715 1.3976 1.3068 1.3901 1.5136 1.0985 1.0939 1.5179 1.0993 1.0991 1.4086 1.4016 1.5301 1.0952 1.0952 1.3932 1.5039 1.3893 1.0833 1.3888 1.0812 1.3602 1.0756 1.0949 1.0949 1.0934 1.0771 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 38 112.5802 126.1464 127.3669 106.4745 123.0517 105.7339 117.2908 115.8895 126.7962 108.293 111.0844 111.2373 109.2627 109.2973 107.6389 108.5178 109.3141 109.3093 110.8728 110.8514 107.9524 120.0973 121.2557 118.4351 111.771 108.737 108.738 110.1895 110.1594 107.1151 120.7805 119.6916 119.5226 121.0733 118.9586 119.9657 119.2309 120.3615 120.4076 105.5682 121.6509 132.7782 111.3003 111.3061 110.8338 107.816 107.7139 107.7041 111.5905 122.4199 125.9765 106.3007 106.3142 112.5924 106.2778 112.3035 112.5559 119.2551 120.1687 120.5762 119.1941 119.5897 121.2162 110.6319 121.4852 127.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -178.2898 -58.2998 61.585 -179.8477 59.1184 -58.8428 -1.0783 177.2792 177.479 -4.1635 179.1028 -1.422 0.2985 179.7737 -178.9991 -0.2381 -0.2139 178.5471 -174.3681 7.4772 -124.3821 60.9899 0.0367 -178.6709 0.1627 -179.7102 71.0607 -50.063 -167.6089 -110.7621 128.1142 10.5683 179.8546 -58.2815 58.0279 -60.0776 61.7862 178.0956 59.8057 -178.3304 -62.021 -175.9368 4.9049 -1.1587 179.683 175.4325 -3.9998 0.7176 -178.7147 -60.1447 60.1565 -179.9984 178.831 -60.8679 58.9773 60.8602 -178.8386 -58.9934 0.8872 -179.1489 -179.9531 0.0108 -63.2717 56.6805 176.5769 117.5593 -122.4885 -2.5921 -0.0126 179.9538 179.414 -0.6196 179.7382 -0.1571 -0.2257 179.879 -0.2892 179.5735 -179.6805 0.1821 179.827 -0.2781 -0.1393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0385730588 PCM SMD-Coulomb. 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0.000000 2.874928 6.030684 6.028444 6.022710 4.985868 6.401221 4.584241 8.461782 5.121681 4.957110 5.414576 3.409498 5.941418 3.872726 2.148264 3.402295 7.158157 6.808598 7.357818 5.376627 1.082878 2.153525 8.351947 5.949357 4.247120 6.349321 4.788657 6.698978 5.256873 2.474650 4.293448 6.925973 6.367875 7.607136 7.391876 7.323576 0.000000 10.904542 6.139739 6.414712 8.046982 5.966094 3.249393 5.006345 2.159551 4.585677 5.697678 7.190678 6.392608 7.741533 7.205333 7.198279 8.567934 2.194849 9.129434 3.173457 6.853954 8.557435 9.153222 1.079111 5.683723 6.624194 7.177520 7.978085 7.140278 7.934905 6.895191 9.276404 2.754077 9.810805 9.177732 9.648839 4.185542 9.257841 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 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0.2582770 0.1554442 0.1055040 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 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= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.91D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 -2.83928970e-02 2.23121862e+00 5.15606941e-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 -0.013855380 0.006327899 0.001121042 0.004795549 -0.011214400 -0.011761435 0.012137440 -0.002187423 0.011950741 -0.012601354 -0.007105156 0.006437558 0.003891824 0.002044770 -0.007319806 -0.002558384 0.001478134 0.001140040 -0.003286549 -0.005730714 -0.005564015 0.015642214 -0.002696446 0.000356657 0.000962819 0.003618771 0.004496654 -0.006794862 -0.007675058 0.006026541 0.001412056 0.008024906 0.006804389 -0.000130029 0.000745387 -0.000116163 0.000888347 0.000689000 -0.001751869 -0.001620407 0.000888045 -0.000377213 0.001815044 0.004343714 -0.002724683 -0.004502285 -0.002733136 0.002116355 -0.004738482 -0.007090206 -0.006867947 0.001058377 0.003286339 0.001693947 0.001643968 0.011773568 0.011280139 -0.004694981 0.013584114 -0.003799927 0.000872317 0.004711331 -0.002002994 0.006737512 -0.003272347 -0.000314052 0.002471394 -0.009615993 -0.008247604 0.002015725 0.000275755 -0.000123064 0.000020495 0.000784332 -0.001215095 0.000812445 -0.001632343 0.000015917 -0.001616842 -0.000431331 -0.000685602 0.000798900 -0.001615815 -0.000496756 -0.001349940 -0.000590075 -0.001211705 0.001316445 -0.000484625 0.000028738 0.000426232 -0.001421885 0.000459424 -0.000286946 0.000523190 0.000339672 -0.002237129 0.000668381 0.000585005 0.001171537 -0.001007521 0.001800042 0.001192752 0.001593535 -0.001245607 -0.001350990 0.000647709 -0.000332626 -0.000777204 0.000989020 -0.000205429 0.000318374 -0.000493427 -0.000289270 0.015642214 0.004915450 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21528821192 -1580.21529783237 -0.000009620447 -1580.21529788261 -0.000000050238 -1580.21529793826 -0.000000055649 -1580.21529794157 -0.000000003312 -1580.21529794332 -0.000000001753 -1580.21529794307 0.000000000256 -1580.21529794311 -0.000000000046 -1580.21529794321 -0.000000000102 -1580.21529794 9 1.574846568459e+03 -7.891664582806e+03 2.648655702446e+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) PT85951.500S 2021-12-12T15:00:53.000 Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.364695 -0.062372 -0.059737 -0.163548 -0.059069 0.233318 0.136829 -0.247751 -0.368041 -0.660373 -0.137531 -0.121992 -0.190087 -0.767036 -0.049188 -0.178533 0.181901 -0.559921 0.032660 0.700794 -0.728612 0.468405 -0.373171 0.228634 0.214440 0.159223 0.163273 0.152878 0.152648 0.180615 0.181340 0.188361 0.144852 0.144594 0.153403 0.193485 0.185576 0.165038 -0.00000 -101.56426 -24.72472 -24.72057 -24.71960 -19.14341 -14.39353 -14.33536 -14.31309 -10.44209 -10.28977 -10.25012 -10.24379 -10.24027 -10.23975 -10.21933 -10.21691 -10.20808 -10.20641 -10.20263 -10.19685 -10.19594 -10.16512 -10.15665 -9.47880 -7.24335 -7.23366 -7.23333 -1.32727 -1.24051 -1.23651 -1.05717 -1.04049 -0.97605 -0.91371 -0.89447 -0.85363 -0.80228 -0.79581 -0.77156 -0.75922 -0.73235 -0.72079 -0.67680 -0.65750 -0.65219 -0.63290 -0.61043 -0.60617 -0.60120 -0.59348 -0.58309 -0.56971 -0.54629 -0.51604 -0.51067 -0.50371 -0.49709 -0.48639 -0.48591 -0.48116 -0.46431 -0.46324 -0.46058 -0.44837 -0.44762 -0.44385 -0.44016 -0.42800 -0.42537 -0.42320 -0.41849 -0.41514 -0.40115 -0.39286 -0.39172 -0.37775 -0.36416 -0.36200 -0.35205 -0.33568 -0.33347 -0.32812 -0.31437 -0.29594 -0.28853 -0.28705 -0.27935 -0.25016 -0.24417 -0.07001 -0.04524 -0.02797 0.00169 0.00340 0.01202 0.01350 0.01745 0.02569 0.02815 0.03161 0.03552 0.03901 0.04225 0.04460 0.04777 0.05337 0.05595 0.05820 0.05877 0.06521 0.06901 0.07247 0.07533 0.08122 0.08222 0.08476 0.08801 0.09556 0.09648 0.10117 0.10236 0.10899 0.11044 0.11404 0.11779 0.11998 0.12150 0.12526 0.12963 0.13172 0.13503 0.13914 0.14164 0.14632 0.14837 0.15387 0.15691 0.15843 0.16303 0.16723 0.17093 0.17353 0.17695 0.17977 0.18293 0.18463 0.18613 0.18830 0.19078 0.19488 0.19748 0.19869 0.20284 0.20383 0.20944 0.21060 0.21353 0.21746 0.22007 0.22215 0.22709 0.22882 0.23079 0.23210 0.23808 0.23932 0.24080 0.24427 0.24786 0.24895 0.25261 0.25421 0.25807 0.26106 0.26394 0.26624 0.27188 0.27431 0.27631 0.27924 0.28345 0.28461 0.29229 0.29682 0.29990 0.30103 0.30521 0.30750 0.31236 0.31751 0.31932 0.32318 0.32618 0.33078 0.33469 0.34238 0.35066 0.35435 0.35949 0.36446 0.36556 0.36859 0.37387 0.38085 0.38870 0.39514 0.40052 0.40167 0.40795 0.41167 0.41741 0.42325 0.42500 0.43036 0.43945 0.44630 0.44906 0.45239 0.45490 0.45716 0.46823 0.47090 0.47582 0.48149 0.49578 0.49991 0.50315 0.51765 0.52821 0.53608 0.54016 0.54568 0.54932 0.55742 0.56003 0.57017 0.57575 0.57951 0.58665 0.59408 0.59925 0.60059 0.61330 0.61867 0.62623 0.62964 0.64068 0.64913 0.65197 0.65654 0.65896 0.66459 0.66571 0.66920 0.67268 0.67946 0.68330 0.68801 0.68883 0.69318 0.69671 0.71315 0.71768 0.72010 0.72597 0.72987 0.73363 0.74538 0.75346 0.75988 0.76371 0.76487 0.77337 0.77513 0.77946 0.79993 0.80619 0.80834 0.82711 0.83210 0.84252 0.85185 0.85750 0.86317 0.86570 0.87448 0.88095 0.89493 0.89767 0.90461 0.91844 0.91876 0.92769 0.92857 0.94078 0.94639 0.95837 0.96438 0.96831 0.97410 0.98058 0.98343 0.99759 1.01333 1.02016 1.02742 1.03391 1.03956 1.04959 1.05173 1.05879 1.07021 1.08160 1.08884 1.09931 1.10566 1.12139 1.13013 1.14250 1.14887 1.16774 1.18113 1.19160 1.19699 1.20659 1.21098 1.23610 1.24846 1.25430 1.26409 1.27233 1.27612 1.29518 1.30005 1.33000 1.35178 1.36265 1.37976 1.38967 1.40134 1.41002 1.42951 1.43609 1.45021 1.46032 1.46359 1.46603 1.47875 1.48463 1.49111 1.49650 1.50823 1.51546 1.52345 1.53457 1.54586 1.55235 1.55653 1.55764 1.56769 1.57446 1.57597 1.58236 1.59054 1.59725 1.60295 1.60791 1.61557 1.61967 1.62372 1.62651 1.64250 1.64588 1.65167 1.68368 1.68499 1.69872 1.70100 1.70549 1.71029 1.71431 1.72610 1.73801 1.73999 1.74625 1.75441 1.76177 1.77600 1.79868 1.80146 1.80738 1.80918 1.82466 1.84784 1.85795 1.86454 1.87865 1.88927 1.89232 1.90029 1.90651 1.93028 1.93916 1.93945 1.95903 1.96179 1.96777 1.96996 1.98555 1.99744 2.03932 2.04933 2.05839 2.06711 2.07299 2.08547 2.08734 2.09399 2.11066 2.12106 2.13819 2.14312 2.15894 2.16888 2.17947 2.19685 2.20209 2.21266 2.24774 2.25061 2.26870 2.28658 2.28983 2.32173 2.32498 2.32740 2.33984 2.35558 2.36281 2.37553 2.40274 2.42034 2.43407 2.43986 2.46390 2.49309 2.49809 2.51689 2.52712 2.53624 2.54105 2.54813 2.55738 2.55883 2.56842 2.58215 2.58905 2.59690 2.60496 2.62099 2.62643 2.63516 2.63825 2.65301 2.66089 2.67573 2.67901 2.71023 2.72603 2.73103 2.74342 2.74971 2.75441 2.76158 2.77602 2.78048 2.78536 2.81069 2.81270 2.82007 2.82920 2.83774 2.85591 2.86889 2.88492 2.89361 2.89959 2.91566 2.92254 2.92996 2.93423 2.94591 2.96419 2.97886 2.98394 3.01377 3.05051 3.06187 3.07888 3.10206 3.11336 3.12585 3.15727 3.16450 3.19044 3.20312 3.23188 3.25800 3.29047 3.32906 3.35596 3.39850 3.41019 3.44191 3.49040 3.53167 3.56382 3.59028 3.64024 3.70456 3.71002 3.73667 3.74224 3.74857 3.75203 3.76626 3.77399 3.78317 3.79692 3.81010 3.81451 3.81708 3.83458 3.83698 3.85565 3.89255 3.89897 3.92414 3.93793 3.95555 3.96273 3.98783 4.06416 4.09453 4.10088 4.11824 4.12685 4.13582 4.15727 4.17566 4.17822 4.21154 4.32325 4.45199 4.49228 4.69450 4.76489 4.83455 4.91018 4.93606 4.95679 5.12297 5.23757 5.30825 5.40097 5.69921 6.31312 6.35897 6.38136 6.38563 6.41255 6.46577 6.50265 6.72290 6.75415 9.77473 23.47684 23.60729 23.78091 23.85343 23.86648 23.88955 23.90039 23.91461 23.93861 23.94679 23.97580 24.01561 24.07142 24.15284 24.18948 25.82804 26.13307 26.60193 35.51318 35.66736 35.71985 49.96109 66.75689 66.77214 66.83460 215.76627 1-A. Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.378526 -0.074055 -0.071394 -0.162473 -0.071315 0.221691 0.131898 -0.247607 -0.316472 -0.652654 -0.159177 -0.243905 -0.181411 -0.736612 0.001122 -0.112657 0.189617 -0.565636 0.033312 0.653046 -0.768097 0.490627 -0.386389 0.233269 0.216602 0.163584 0.165253 0.154115 0.152949 0.187172 0.184921 0.190927 0.145693 0.146235 0.154547 0.196836 0.188773 0.169137 -0.00000 8.01902276e-02 2.33234838e+00 5.50057874e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2038 5.9282 1.3981 6.0943 -165.3332 -143.5341 -139.7440 15.3167 6.7155 4.1490 -15.7961 6.0030 9.7931 15.3167 6.7155 4.1490 -122.3138 0.3058 20.8468 3.9996 65.1115 33.7400 -2.3534 -4.6413 -19.9963 8.8358 -8396.4438 -4416.2885 -656.7483 615.2096 17.3704 126.6251 23.7726 -18.7688 -37.0520 -2207.3183 -1390.6601 -836.1204 32.5431 -45.1083 19.6514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1580.2152979 2.682E-9 8.907E-6 -15.5153338,7.0237392,8.4915945,6.7221149,5.2335499,3.9857852 C01 [X(C15H15Cl1F3N3O1)] -0.3779091 2.1992947 0.877001 -0.000007235 0.000004300 0.000002600 -0.000001800 0.000005505 0.000000903 -0.000000798 0.000004595 -0.000003009 0.000026723 0.000014691 -0.000016571 0.000001845 -0.000007444 -0.000017295 -0.000004777 0.000008167 -0.000000569 0.000010357 0.000012157 -0.000009573 0.000005193 0.000012456 -0.000006137 0.000005885 0.000006556 -0.000017778 -0.000005129 -0.000013654 0.000009341 0.000004780 0.000023386 0.000016910 -0.000018806 -0.000012656 0.000009040 -0.000006383 -0.000012269 0.000001062 0.000011054 0.000012770 -0.000008685 -0.000000295 0.000007335 -0.000002602 -0.000003189 0.000012071 -0.000000830 -0.000005334 -0.000008584 -0.000001552 0.000000265 -0.000003217 0.000003994 0.000006685 -0.000009000 0.000009403 -0.000024476 -0.000043343 0.000015290 0.000008309 0.000005880 -0.000002708 -0.000001110 -0.000016921 0.000007783 -0.000003313 -0.000003121 -0.000006359 0.000001252 0.000001008 0.000000711 0.000000224 0.000000084 0.000002516 0.000000618 -0.000002966 -0.000000072 -0.000000154 -0.000003646 0.000000120 0.000000810 0.000001157 0.000000783 0.000000812 0.000003031 0.000002474 0.000000916 0.000000311 0.000002234 -0.000001148 -0.000002004 0.000000112 -0.000000092 -0.000000343 -0.000002625 -0.000001154 -0.000000218 0.000005410 0.000001319 -0.000001259 0.000004315 -0.000000002 0.000000776 0.000003855 -0.000001028 0.000000075 -0.000001256 -0.000000421 0.000001040 0.000003793 -0.000000400 0.000003295 -0.000005028 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9796,1.7543,-.2204;-1.4052,-3.1396,-.6517;-.8605,-2.489,1.3501;-2.9379,-2.8875,.8619;2.2217,1.7982,.3448;2.6385,-1.0515,-.4559;.3726,-.8059,-.6686;4.806,-1.5422,-.5515;1.4396,-.4012,-.1077;1.5583,.6904,.934;2.419,2.8783,1.2698;-.8634,-.1755,-.5002;3.1282,4.0088,.5466;-1.9738,-.9096,-.0394;-1.0584,1.1577,-.8863;-3.2313,-.3172,.0536;2.7676,-2.1163,-1.3455;3.3738,5.2059,1.4676;3.9139,-.7527,-.0144;-1.798,-2.3445,.3753;-2.3116,1.7519,-.8046;-3.3869,1.0079,-.3319;4.0973,-2.4003,-1.3844;2.119,.3077,1.7977;.5593,.9669,1.2834;3.0159,2.523,2.1217;1.4442,3.2104,1.654;4.0789,3.6333,.1534;2.5212,4.3122,-.313;-.2146,1.7237,-1.2619;-4.0761,-.883,.4212;1.9135,-2.5494,-1.8352;2.4325,5.6092,1.8551;3.9969,4.9279,2.3238;3.8848,6.0104,.9317;4.1134,.0531,.6719;-2.4455,2.7833,-1.1062;4.5943,-3.1688,-1.9562; Gaussian 16 GINC-BELVIS18 PAULAPLA Optimization triflumizole_E CONF197 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:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9796,1.7543,-.2204;-1.4052,-3.1396,-.6517;-.8605,-2.489,1.3501;-2.9379,-2.8875,.8619;2.2217,1.7982,.3448;2.6385,-1.0515,-.4559;.3726,-.8059,-.6686;4.806,-1.5422,-.5515;1.4396,-.4012,-.1077;1.5583,.6904,.934;2.419,2.8783,1.2698;-.8634,-.1755,-.5002;3.1282,4.0088,.5466;-1.9738,-.9096,-.0394;-1.0584,1.1577,-.8863;-3.2313,-.3172,.0536;2.7676,-2.1163,-1.3455;3.3738,5.2059,1.4676;3.9139,-.7527,-.0144;-1.798,-2.3445,.3753;-2.3116,1.7519,-.8046;-3.3869,1.0079,-.3319;4.0973,-2.4003,-1.3844;2.119,.3077,1.7977;.5593,.9669,1.2834;3.0159,2.523,2.1217;1.4442,3.2104,1.654;4.0789,3.6333,.1534;2.5212,4.3122,-.313;-.2146,1.7237,-1.2619;-4.0761,-.883,.4212;1.9135,-2.5494,-1.8352;2.4325,5.6092,1.8551;3.9969,4.9279,2.3238;3.8848,6.0104,.9317;4.1134,.0531,.6719;-2.4455,2.7833,-1.1062;4.5943,-3.1688,-1.9562; Optimization triflumizole_E CONF197 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/CONF197/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 1.7625 1.3569 1.3602 1.3531 1.4193 1.4357 1.4077 1.3934 1.3824 1.2715 1.3976 1.3068 1.3901 1.5136 1.0985 1.0939 1.5179 1.0993 1.0991 1.4086 1.4016 1.5301 1.0952 1.0952 1.3932 1.5039 1.3893 1.0833 1.3888 1.0812 1.3602 1.0756 1.0949 1.0949 1.0934 1.0771 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 38 112.5802 126.1464 127.3669 106.4745 123.0517 105.7339 117.2908 115.8895 126.7962 108.293 111.0844 111.2373 109.2627 109.2973 107.6389 108.5178 109.3141 109.3093 110.8728 110.8514 107.9524 120.0973 121.2557 118.4351 111.771 108.737 108.738 110.1895 110.1594 107.1151 120.7805 119.6916 119.5226 121.0733 118.9586 119.9657 119.2309 120.3615 120.4076 105.5682 121.6509 132.7782 111.3003 111.3061 110.8338 107.816 107.7139 107.7041 111.5905 122.4199 125.9765 106.3007 106.3142 112.5924 106.2778 112.3035 112.5559 119.2551 120.1687 120.5762 119.1941 119.5897 121.2162 110.6319 121.4852 127.8827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -178.2898 -58.2998 61.585 -179.8477 59.1184 -58.8428 -1.0783 177.2792 177.479 -4.1635 179.1028 -1.422 0.2985 179.7737 -178.9991 -0.2381 -0.2139 178.5471 -174.3681 7.4772 -124.3821 60.9899 0.0367 -178.6709 0.1627 -179.7102 71.0607 -50.063 -167.6089 -110.7621 128.1142 10.5683 179.8546 -58.2815 58.0279 -60.0776 61.7862 178.0956 59.8057 -178.3304 -62.021 -175.9368 4.9049 -1.1587 179.683 175.4325 -3.9998 0.7176 -178.7147 -60.1447 60.1565 -179.9984 178.831 -60.8679 58.9773 60.8602 -178.8386 -58.9934 0.8872 -179.1489 -179.9531 0.0108 -63.2717 56.6805 176.5769 117.5593 -122.4885 -2.5921 -0.0126 179.9538 179.414 -0.6196 179.7382 -0.1571 -0.2257 179.879 -0.2892 179.5735 -179.6805 0.1821 179.827 -0.2781 -0.1393 179.7556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00210 0.00288 0.00324 0.00411 0.00542 0.00636 0.00722 0.00787 0.01175 0.01333 0.01664 0.01776 0.01971 0.02029 0.02242 0.02525 0.02621 0.02704 0.02725 0.02850 0.03142 0.03615 0.03851 0.04530 0.04537 0.04725 0.04838 0.05173 0.05912 0.05957 0.06196 0.06819 0.07307 0.09792 0.10019 0.10367 0.10618 0.10674 0.11246 0.11324 0.12011 0.12041 0.12104 0.12135 0.12487 0.13748 0.13824 0.14051 0.15565 0.15953 0.17064 0.17803 0.18263 0.18653 0.19340 0.19532 0.20388 0.20741 0.22257 0.22376 0.23069 0.23469 0.23635 0.23750 0.23881 0.24753 0.25255 0.26894 0.28843 0.28918 0.29938 0.31136 0.31316 0.31438 0.31450 0.32149 0.32448 0.32513 0.32886 0.33095 0.33156 0.33504 0.34019 0.34067 0.35092 0.35904 0.36080 0.36385 0.36832 0.37004 0.37600 0.38103 0.38804 0.39153 0.39262 0.41358 0.42235 0.44312 0.45172 0.46259 0.46666 0.47511 0.48529 0.50429 0.50972 0.58110 0.75753 Angle between quadratic step and forces= 75.13 degrees. 1 2 0.00069836 0.00000029 0.00000016 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 3.33063 2.56420 2.57035 2.55696 2.68211 2.71301 2.66014 2.63324 2.61231 2.40288 2.64118 2.46943 2.62686 2.86021 2.07585 2.06719 2.86841 2.07731 2.07708 2.66188 2.64860 2.89154 2.06954 2.06968 2.63268 2.84199 2.62547 2.04715 2.62446 2.04321 2.57047 2.03261 2.06912 2.06904 2.06616 2.03545 2.62750 2.04634 2.03922 1.96489 2.20167 2.22297 1.85833 2.14766 1.84540 2.04711 2.02265 2.21301 1.89007 1.93879 1.94146 1.90699 1.90760 1.87865 1.89399 1.90789 1.90781 1.93510 1.93472 1.88413 2.09609 2.11631 2.06708 1.95077 1.89782 1.89784 1.92317 1.92264 1.86951 2.10802 2.08901 2.08606 2.11313 2.07622 2.09380 2.08097 2.10070 2.10151 1.84251 2.12321 2.31742 1.94256 1.94266 1.93441 1.88174 1.87996 1.87979 1.94762 2.13663 2.19871 1.85530 1.85553 1.96511 1.85490 1.96007 1.96447 2.08139 2.09734 2.10445 2.08033 2.08723 2.11562 1.93089 2.12032 2.23197 -3.11174 -1.01752 1.07486 -3.13893 1.03181 -1.02700 -0.01882 3.09411 3.09759 -0.07267 3.12593 -0.02482 0.00521 3.13764 -3.12412 -0.00416 -0.00373 3.11623 -3.04330 0.13050 -2.17088 1.06447 0.00064 -3.11839 0.00284 -3.13653 1.24024 -0.87376 -2.92533 -1.93316 2.23601 0.18445 3.13906 -1.01720 1.01278 -1.04855 1.07837 3.10836 1.04381 -3.11245 -1.08247 -3.07068 0.08561 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-3.12671 -3.14098 -0.00000 -1.10396 0.98956 3.08213 2.05235 -2.13732 -0.04474 -0.00022 3.14074 3.13143 -0.01079 3.13702 -0.00277 -0.00395 3.13944 -0.00505 3.13413 -3.13593 0.00324 3.13857 -0.00483 -0.00239 3.13739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.002896 0.000698 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.455442e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2087.9876396218 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 -0.0383588157 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.075580 0.000000 6.118723 2.174247 0.000000 5.185171 2.168769 2.170859 0.000000 7.223638 6.207242 5.375024 6.988897 0.000000 8.121815 4.555215 4.191783 6.016908 2.989292 0.000000 5.949944 2.933803 2.903209 4.199372 3.350758 2.289065 0.000000 10.331273 6.414145 6.051638 7.985956 4.317422 2.224419 4.495659 0.000000 6.772372 3.985953 3.431416 5.126791 2.377780 1.407687 1.271548 3.582140 0.000000 6.723769 5.095704 4.016534 5.746517 1.419310 2.476500 2.492629 4.211756 1.513557 0.000000 7.630437 7.384590 6.290432 7.880799 1.435661 4.297665 4.638793 5.343769 3.689421 2.374948 0.000000 4.554756 3.016991 2.962414 3.676069 3.758708 3.610077 1.397650 5.832045 2.347081 2.944778 4.820082 0.000000 8.450364 8.549180 7.666635 9.190012 2.397782 5.181923 5.679072 5.902097 4.767385 3.691411 1.517898 5.876915 0.000000 4.020497 2.381373 2.380015 2.377756 5.008222 4.633202 2.431485 6.828461 3.451692 3.997923 5.946341 1.408605 7.110924 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4.998667 5.761077 2.919339 4.061000 2.663786 6.031349 2.929782 3.005443 3.831181 2.146690 4.434717 3.394670 1.083307 3.872523 4.862715 5.696594 4.973278 4.662434 2.146471 3.382428 5.967826 4.100137 2.765875 4.745875 3.669353 4.907418 3.883918 0.000000 2.860704 3.657424 3.712372 2.346785 6.845263 6.773725 4.580893 8.959492 5.561891 5.872423 7.553419 3.416288 8.709112 2.152358 3.870469 1.081218 7.174849 9.678331 8.002934 2.706941 3.399862 2.148923 8.506845 6.456862 5.064800 8.049136 6.982097 9.325873 8.429334 4.953733 0.000000 8.285170 3.572514 4.224350 5.560968 4.873280 2.161393 2.602878 3.321000 2.797060 4.276789 6.273454 3.889511 7.082286 4.585228 4.845042 5.917640 1.075612 8.554801 3.247335 4.324772 6.116691 6.558029 2.234841 4.626348 4.891196 6.526974 6.750521 6.846037 7.054609 4.807983 6.613852 0.000000 8.608536 9.876908 8.756644 10.100512 4.104756 7.053263 7.194814 7.909982 6.400234 5.080031 2.792923 7.062117 2.181143 8.093151 6.286311 8.393178 8.368920 1.094929 6.794368 9.129519 6.667789 7.734338 8.798748 5.311012 5.038503 3.152156 2.602189 3.083953 2.528009 5.640848 9.304109 8.969382 0.000000 9.855043 10.154821 8.919177 10.550240 4.106381 6.732408 7.413891 7.126282 6.391459 5.082713 2.793085 7.592255 2.181184 8.678119 7.076380 9.214693 8.037083 1.094886 6.143531 9.500786 7.724704 8.771492 8.213581 5.014873 5.346851 2.605126 3.148721 2.528534 3.083761 6.392172 10.127155 8.806078 1.769529 0.000000 9.900459 10.687069 9.743289 11.212726 4.566456 7.304064 7.833122 7.751768 6.940275 5.806390 3.474550 7.928508 2.174121 9.118778 7.161645 9.562817 8.513283 1.093364 6.829003 10.119678 7.716534 8.916209 8.726345 6.032245 6.051388 3.785901 3.783924 2.508813 2.508498 6.323906 10.543020 9.209293 1.767150 1.767005 0.000000 9.293735 6.511597 5.626925 7.642256 2.594369 2.160481 4.065532 2.126394 2.821982 2.646385 3.348161 5.118109 4.078467 6.203768 5.513229 7.379952 3.253836 5.266031 1.077115 6.386064 6.807848 7.627174 3.201245 2.304352 3.720333 3.067043 4.249388 3.617651 4.652421 5.026127 8.246653 4.230652 5.924127 5.148338 5.967287 0.000000 2.874928 6.030684 6.028444 6.022710 4.985868 6.401221 4.584241 8.461782 5.121681 4.957110 5.414576 3.409498 5.941418 3.872726 2.148264 3.402295 7.158157 6.808598 7.357818 5.376627 1.082878 2.153525 8.351947 5.949357 4.247120 6.349321 4.788657 6.698978 5.256873 2.474650 4.293448 6.925973 6.367875 7.607136 7.391876 7.323576 0.000000 10.904542 6.139739 6.414712 8.046982 5.966094 3.249393 5.006345 2.159551 4.585677 5.697678 7.190678 6.392608 7.741533 7.205333 7.198279 8.567934 2.194849 9.129434 3.173457 6.853954 8.557435 9.153222 1.079111 5.683723 6.624194 7.177520 7.978085 7.140278 7.934905 6.895191 9.276404 2.754077 9.810805 9.177732 9.648839 4.185542 9.257841 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:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.669,2.5654,-.4572;-2.1173,-2.9418,-.1883;-1.3934,-2.133,1.6956;-3.5233,-2.1843,1.2789;2.4211,1.2853,.066;2.2565,-1.6751,-.3143;.0743,-1.0254,-.5511;4.2851,-2.587,-.3467;1.2167,-.7611,-.0593;1.5765,.4228,.8125;2.8519,2.4262,.8236;-1.0115,-.149,-.4709;3.7414,3.2829,-.0589;-2.2267,-.58,.0961;-.959,1.1282,-1.0456;-3.3433,.2531,.1074;2.1498,-2.8596,-1.0405;4.242,4.5273,.6775;3.5791,-1.571,.0739;-2.3167,-1.9482,.714;-2.0714,1.9606,-1.0459;-3.2538,1.5149,-.4658;3.3982,-3.3998,-1.0432;2.0807,.0644,1.7202;.661,.9352,1.1221;3.3966,2.0857,1.7156;1.972,2.9927,1.1596;4.589,2.6776,-.3974;3.1766,3.5739,-.951;-.0347,1.4601,-1.5028;-4.2688,-.0795,.5567;1.213,-3.1829,-1.4586;3.4087,5.1569,1.0063;4.8274,4.2573,1.5625;4.8805,5.1327,.0285;3.9518,-.7306,.6351;-2.0143,2.9451,-1.4934;3.7195,-4.3234,-1.4995; 0.2582770 0.1554442 0.1055040 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= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.91D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21529794331 -1580.21529794 1 1.574846568118e+03 -7.891664584700e+03 2.648655704682e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 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= 3.13D+02 9.93D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.90D+01 1.32D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.51D-01 9.68D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.52D-03 5.67D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 9.29D-06 2.63D-04. 102 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.11D-08 1.21D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.21D-11 4.84D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.83D-14 2.73D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 8.04D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.527 -54.382 306.800 -1.880 -2.770 207.706 404.083 -49.409 330.971 -3.543 -5.295 240.401 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82694S 2021-12-12T16:27:22.000 -101.56426 -24.72472 -24.72057 -24.71960 -19.14341 -14.39353 -14.33536 -14.31309 -10.44209 -10.28977 -10.25012 -10.24379 -10.24027 -10.23975 -10.21933 -10.21691 -10.20808 -10.20641 -10.20263 -10.19685 -10.19594 -10.16512 -10.15665 -9.47880 -7.24335 -7.23366 -7.23333 -1.32727 -1.24051 -1.23651 -1.05717 -1.04049 -0.97605 -0.91371 -0.89447 -0.85363 -0.80228 -0.79581 -0.77156 -0.75922 -0.73235 -0.72079 -0.67680 -0.65750 -0.65219 -0.63290 -0.61043 -0.60617 -0.60120 -0.59348 -0.58309 -0.56971 -0.54629 -0.51604 -0.51067 -0.50371 -0.49709 -0.48639 -0.48591 -0.48116 -0.46431 -0.46324 -0.46058 -0.44837 -0.44762 -0.44385 -0.44016 -0.42800 -0.42537 -0.42320 -0.41849 -0.41514 -0.40115 -0.39286 -0.39172 -0.37775 -0.36416 -0.36200 -0.35205 -0.33568 -0.33347 -0.32812 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1.27233 1.27612 1.29518 1.30005 1.33000 1.35178 1.36265 1.37976 1.38967 1.40134 1.41002 1.42951 1.43609 1.45021 1.46032 1.46359 1.46603 1.47875 1.48463 1.49111 1.49650 1.50823 1.51546 1.52345 1.53457 1.54586 1.55235 1.55653 1.55764 1.56769 1.57446 1.57597 1.58236 1.59054 1.59725 1.60295 1.60791 1.61557 1.61967 1.62372 1.62651 1.64250 1.64588 1.65167 1.68368 1.68499 1.69872 1.70100 1.70549 1.71029 1.71431 1.72610 1.73801 1.73999 1.74625 1.75441 1.76177 1.77600 1.79868 1.80146 1.80738 1.80918 1.82466 1.84784 1.85795 1.86454 1.87865 1.88927 1.89232 1.90029 1.90651 1.93028 1.93916 1.93945 1.95903 1.96179 1.96777 1.96996 1.98555 1.99744 2.03932 2.04933 2.05839 2.06711 2.07299 2.08547 2.08734 2.09399 2.11066 2.12106 2.13819 2.14312 2.15894 2.16888 2.17947 2.19685 2.20209 2.21266 2.24774 2.25061 2.26870 2.28658 2.28983 2.32173 2.32498 2.32740 2.33984 2.35558 2.36281 2.37553 2.40274 2.42034 2.43407 2.43986 2.46390 2.49309 2.49809 2.51689 2.52712 2.53624 2.54105 2.54813 2.55738 2.55883 2.56842 2.58215 2.58905 2.59690 2.60496 2.62099 2.62643 2.63516 2.63825 2.65301 2.66089 2.67573 2.67901 2.71023 2.72603 2.73103 2.74342 2.74971 2.75441 2.76158 2.77602 2.78048 2.78536 2.81069 2.81270 2.82007 2.82920 2.83774 2.85591 2.86889 2.88492 2.89361 2.89959 2.91566 2.92254 2.92996 2.93423 2.94591 2.96419 2.97886 2.98394 3.01377 3.05051 3.06187 3.07888 3.10206 3.11336 3.12585 3.15727 3.16450 3.19044 3.20312 3.23188 3.25800 3.29047 3.32906 3.35596 3.39850 3.41019 3.44191 3.49040 3.53167 3.56382 3.59028 3.64024 3.70456 3.71002 3.73667 3.74224 3.74857 3.75203 3.76626 3.77399 3.78317 3.79692 3.81010 3.81451 3.81708 3.83458 3.83698 3.85565 3.89255 3.89897 3.92414 3.93793 3.95555 3.96273 3.98783 4.06416 4.09453 4.10088 4.11824 4.12685 4.13582 4.15727 4.17566 4.17822 4.21154 4.32325 4.45199 4.49228 4.69450 4.76489 4.83455 4.91018 4.93606 4.95679 5.12297 5.23757 5.30825 5.40097 5.69921 6.31312 6.35897 6.38136 6.38563 6.41255 6.46577 6.50265 6.72290 6.75415 9.77473 23.47684 23.60729 23.78091 23.85343 23.86648 23.88955 23.90039 23.91461 23.93861 23.94679 23.97580 24.01561 24.07142 24.15284 24.18948 25.82804 26.13307 26.60193 35.51318 35.66736 35.71985 49.96109 66.75689 66.77214 66.83460 215.76627 1-A. Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.378526 -0.074055 -0.071394 -0.162473 -0.071315 0.221691 0.131898 -0.247607 -0.316472 -0.652654 -0.159177 -0.243905 -0.181411 -0.736612 0.001122 -0.112657 0.189617 -0.565636 0.033312 0.653046 -0.768097 0.490627 -0.386389 0.233269 0.216602 0.163584 0.165253 0.154115 0.152949 0.187172 0.184921 0.190927 0.145693 0.146236 0.154547 0.196836 0.188773 0.169137 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl F F F O N N N C C C C C C C C C C C C C C C 0.378526 -0.074055 -0.071394 -0.162473 -0.071315 0.221691 0.131898 -0.247607 -0.316472 -0.202783 0.169661 -0.243905 0.125653 -0.736612 0.188294 0.072264 0.380545 -0.119160 0.230148 0.653046 -0.579324 0.490627 -0.217252 -0.00000 8.01894866e-02 2.33234881e+00 5.50057904e-01 3.81526554e+02 -5.43820752e+01 3.06799858e+02 -1.88040982e+00 -2.77004265e+00 2.07706095e+02 -6.9577 0.0016 0.0016 0.0020 6.0166 7.1351 15.7299 20.4040 38.2573 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 14.9608 20.1556 38.2302 44.1287 45.4598 49.1521 55.2832 84.0861 99.4078 122.9584 133.2120 148.4643 158.1493 164.6422 208.7391 234.6977 247.5543 265.2755 289.1026 323.4210 338.7415 355.5498 366.9753 388.7234 423.2640 446.9219 475.9202 484.1393 530.3295 545.8836 593.6259 613.4205 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1580.2152979 2.973E-9 8.908E-6 0.2848279 0.3066178 -1579.9086801 -1579.9077359 -1579.9857068 -15.5153381,7.0237406,8.4915975,6.7221178,5.2335513,3.9857847 C01 [X(C15H15Cl1F3N3O1)] -0.3779099 2.1992949 0.8770011 -1.0280099 0.3887828 0.0447546 0.4304266 -0.3109407 -0.0043805 0.0728676 -0.0138002 -0.0931741 -0.4385721 0.1975274 0.1296224 0.1006167 -1.0093133 -0.3140488 0.1466655 -0.3445123 -0.7562584 -0.7340617 0.169668 -0.4095424 0.0749307 -0.6559523 0.195267 -0.3585031 0.2095436 -0.7955142 -0.9442013 -0.2975895 0.2331306 -0.3753729 -0.7307138 0.1952274 0.282297 0.1935282 -0.4767633 -0.7289102 -0.2865237 -0.0099995 -0.5064388 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Gaussian 16 12-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 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF19 #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 CONF197 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 2087.9876396218 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 -0.0383588157 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.075580 0.000000 6.118723 2.174247 0.000000 5.185171 2.168769 2.170859 0.000000 7.223638 6.207242 5.375024 6.988897 0.000000 8.121815 4.555215 4.191783 6.016908 2.989292 0.000000 5.949944 2.933803 2.903209 4.199372 3.350758 2.289065 0.000000 10.331273 6.414145 6.051638 7.985956 4.317422 2.224419 4.495659 0.000000 6.772372 3.985953 3.431416 5.126791 2.377780 1.407687 1.271548 3.582140 0.000000 6.723769 5.095704 4.016534 5.746517 1.419310 2.476500 2.492629 4.211756 1.513557 0.000000 7.630437 7.384590 6.290432 7.880799 1.435661 4.297665 4.638793 5.343769 3.689421 2.374948 0.000000 4.554756 3.016991 2.962414 3.676069 3.758708 3.610077 1.397650 5.832045 2.347081 2.944778 4.820082 0.000000 8.450364 8.549180 7.666635 9.190012 2.397782 5.181923 5.679072 5.902097 4.767385 3.691411 1.517898 5.876915 0.000000 4.020497 2.381373 2.380015 2.377756 5.008222 4.633202 2.431485 6.828461 3.451692 3.997923 5.946341 1.408605 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4.677020 5.699484 3.710203 7.846994 4.380954 4.373308 5.286839 2.429980 6.042487 2.789859 1.389340 2.421485 6.407288 7.029674 6.756813 4.293763 0.000000 1.762495 4.607703 4.630312 4.098851 5.704317 6.368813 4.187710 8.583399 5.032948 5.114527 6.306525 2.792266 7.226646 2.399857 2.398251 1.388804 6.976067 8.158894 7.516800 3.776662 1.390413 0.000000 10.050176 5.600090 5.662619 7.401126 4.912768 2.193019 4.114338 1.390072 3.562274 4.623190 6.142075 5.508162 6.763504 6.394436 6.283972 7.753368 1.360233 8.155446 2.150606 6.152590 7.658363 8.290738 0.000000 7.520286 5.504851 4.110853 6.054473 2.083957 2.682564 3.220613 4.020109 2.143488 1.098492 2.641325 3.795842 4.035081 4.648355 4.245180 5.661887 4.021954 5.067085 2.762239 4.939659 5.337352 5.944708 4.623069 0.000000 5.793154 4.946438 3.736746 5.221488 2.082275 3.379716 2.643474 5.262831 2.140515 1.093908 2.666896 2.551585 4.049179 3.418698 2.713090 4.186814 4.614529 5.091587 3.986852 4.164961 3.635664 4.264163 5.565319 1.769621 0.000000 8.366850 7.700834 6.382896 8.142933 2.076884 4.423102 5.084699 5.184262 4.000724 2.625529 1.099263 5.404216 2.168271 6.430385 5.245194 7.167314 5.797066 2.784611 4.012434 7.065126 6.127010 7.022193 6.140121 2.411795 3.026394 0.000000 6.848305 7.331975 6.155208 7.550760 2.076734 4.903260 4.761647 6.225186 4.018336 2.623269 1.099142 4.629297 2.167911 5.614693 4.114613 6.071678 6.254724 2.782081 4.958728 6.557737 4.720013 5.668732 6.910166 2.983473 2.440009 1.778011 0.000000 9.258845 8.751855 7.956839 9.605027 2.617811 4.938950 5.841059 5.273608 4.828109 3.952552 2.138068 6.273763 1.095153 7.570289 5.796636 8.309874 6.084653 2.167340 4.392278 8.385743 6.730180 7.928770 6.226479 4.195705 4.557841 2.497413 3.061384 0.000000 7.925493 8.429756 7.775464 9.111369 2.615827 5.366929 5.562164 6.288982 4.840248 3.949600 2.138136 5.624077 1.095227 6.895428 4.805543 7.393004 6.515513 2.167015 5.261398 7.964992 5.491147 6.769348 6.977809 4.544497 4.193887 3.061707 2.498628 1.762060 0.000000 4.877639 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3.617651 4.652421 5.026127 8.246653 4.230652 5.924127 5.148338 5.967287 0.000000 2.874928 6.030684 6.028444 6.022710 4.985868 6.401221 4.584241 8.461782 5.121681 4.957110 5.414576 3.409498 5.941418 3.872726 2.148264 3.402295 7.158157 6.808598 7.357818 5.376627 1.082878 2.153525 8.351947 5.949357 4.247120 6.349321 4.788657 6.698978 5.256873 2.474650 4.293448 6.925973 6.367875 7.607136 7.391876 7.323576 0.000000 10.904542 6.139739 6.414712 8.046982 5.966094 3.249393 5.006345 2.159551 4.585677 5.697678 7.190678 6.392608 7.741533 7.205333 7.198279 8.567934 2.194849 9.129434 3.173457 6.853954 8.557435 9.153222 1.079111 5.683723 6.624194 7.177520 7.978085 7.140278 7.934905 6.895191 9.276404 2.754077 9.810805 9.177732 9.648839 4.185542 9.257841 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:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.669,2.5654,-.4572;-2.1173,-2.9418,-.1883;-1.3934,-2.133,1.6956;-3.5233,-2.1843,1.2789;2.4211,1.2853,.066;2.2565,-1.6751,-.3143;.0743,-1.0254,-.5511;4.2851,-2.587,-.3467;1.2167,-.7611,-.0593;1.5765,.4228,.8125;2.8519,2.4262,.8236;-1.0115,-.149,-.4709;3.7414,3.2829,-.0589;-2.2267,-.58,.0961;-.959,1.1282,-1.0456;-3.3433,.2531,.1074;2.1498,-2.8596,-1.0405;4.242,4.5273,.6775;3.5791,-1.571,.0739;-2.3167,-1.9482,.714;-2.0714,1.9606,-1.0459;-3.2538,1.5149,-.4658;3.3982,-3.3998,-1.0432;2.0807,.0644,1.7202;.661,.9352,1.1221;3.3966,2.0857,1.7156;1.972,2.9927,1.1596;4.589,2.6776,-.3974;3.1766,3.5739,-.951;-.0347,1.4601,-1.5028;-4.2688,-.0795,.5567;1.213,-3.1829,-1.4586;3.4087,5.1569,1.0063;4.8274,4.2573,1.5625;4.8805,5.1327,.0285;3.9518,-.7306,.6351;-2.0143,2.9451,-1.4934;3.7195,-4.3234,-1.4995; 0.2582770 0.1554442 0.1055040 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= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.91D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21529794336 -1580.21529794 1 1.574846568346e+03 -7.891664584025e+03 2.648655703777e+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. PT906S 2021-12-12T16:28:28.000 -101.56426 -24.72472 -24.72057 -24.71960 -19.14341 -14.39353 -14.33536 -14.31309 -10.44209 -10.28977 -10.25012 -10.24379 -10.24027 -10.23975 -10.21933 -10.21691 -10.20808 -10.20641 -10.20263 -10.19685 -10.19594 -10.16512 -10.15665 -9.47880 -7.24335 -7.23366 -7.23333 -1.32727 -1.24051 -1.23651 -1.05717 -1.04049 -0.97605 -0.91371 -0.89447 -0.85363 -0.80228 -0.79581 -0.77156 -0.75922 -0.73235 -0.72079 -0.67680 -0.65750 -0.65219 -0.63290 -0.61043 -0.60617 -0.60120 -0.59348 -0.58309 -0.56971 -0.54629 -0.51604 -0.51067 -0.50371 -0.49709 -0.48639 -0.48591 -0.48116 -0.46431 -0.46324 -0.46058 -0.44837 -0.44762 -0.44385 -0.44016 -0.42800 -0.42537 -0.42320 -0.41849 -0.41514 -0.40115 -0.39286 -0.39172 -0.37775 -0.36416 -0.36200 -0.35205 -0.33568 -0.33347 -0.32812 -0.31437 -0.29594 -0.28853 -0.28705 -0.27935 -0.25016 -0.24417 -0.07001 -0.04524 -0.02797 0.00169 0.00340 0.01202 0.01350 0.01745 0.02569 0.02815 0.03161 0.03552 0.03901 0.04225 0.04460 0.04777 0.05337 0.05595 0.05820 0.05877 0.06521 0.06901 0.07247 0.07533 0.08122 0.08222 0.08476 0.08801 0.09556 0.09648 0.10117 0.10236 0.10899 0.11044 0.11404 0.11779 0.11998 0.12150 0.12526 0.12963 0.13172 0.13503 0.13914 0.14164 0.14632 0.14837 0.15387 0.15691 0.15843 0.16303 0.16723 0.17093 0.17353 0.17695 0.17977 0.18293 0.18463 0.18613 0.18830 0.19078 0.19488 0.19748 0.19869 0.20284 0.20383 0.20944 0.21060 0.21353 0.21746 0.22007 0.22215 0.22709 0.22882 0.23079 0.23210 0.23808 0.23932 0.24080 0.24427 0.24786 0.24895 0.25261 0.25421 0.25807 0.26106 0.26394 0.26624 0.27188 0.27431 0.27631 0.27924 0.28345 0.28461 0.29229 0.29682 0.29990 0.30103 0.30521 0.30750 0.31236 0.31751 0.31932 0.32318 0.32618 0.33078 0.33469 0.34238 0.35066 0.35435 0.35949 0.36446 0.36556 0.36859 0.37387 0.38085 0.38870 0.39514 0.40052 0.40167 0.40795 0.41167 0.41741 0.42325 0.42500 0.43036 0.43945 0.44630 0.44906 0.45239 0.45490 0.45716 0.46823 0.47090 0.47582 0.48149 0.49578 0.49991 0.50315 0.51765 0.52821 0.53608 0.54016 0.54568 0.54932 0.55742 0.56003 0.57017 0.57575 0.57951 0.58665 0.59408 0.59925 0.60059 0.61330 0.61867 0.62623 0.62964 0.64068 0.64913 0.65197 0.65654 0.65896 0.66459 0.66571 0.66920 0.67268 0.67946 0.68330 0.68801 0.68883 0.69318 0.69671 0.71315 0.71768 0.72010 0.72597 0.72987 0.73363 0.74538 0.75346 0.75988 0.76371 0.76487 0.77337 0.77513 0.77946 0.79993 0.80619 0.80834 0.82711 0.83210 0.84252 0.85185 0.85750 0.86317 0.86570 0.87448 0.88095 0.89493 0.89767 0.90461 0.91844 0.91876 0.92769 0.92857 0.94078 0.94639 0.95837 0.96438 0.96831 0.97410 0.98058 0.98343 0.99759 1.01333 1.02016 1.02742 1.03391 1.03956 1.04959 1.05173 1.05879 1.07021 1.08160 1.08884 1.09931 1.10566 1.12139 1.13013 1.14250 1.14887 1.16774 1.18113 1.19160 1.19699 1.20659 1.21098 1.23610 1.24846 1.25430 1.26409 1.27233 1.27612 1.29518 1.30005 1.33000 1.35178 1.36265 1.37976 1.38967 1.40134 1.41002 1.42951 1.43609 1.45021 1.46032 1.46359 1.46603 1.47875 1.48463 1.49111 1.49650 1.50823 1.51546 1.52345 1.53457 1.54586 1.55235 1.55653 1.55764 1.56769 1.57446 1.57597 1.58236 1.59054 1.59725 1.60295 1.60791 1.61557 1.61967 1.62372 1.62651 1.64250 1.64588 1.65167 1.68368 1.68499 1.69872 1.70100 1.70549 1.71029 1.71431 1.72610 1.73801 1.73999 1.74625 1.75441 1.76177 1.77600 1.79868 1.80146 1.80738 1.80918 1.82466 1.84784 1.85795 1.86454 1.87865 1.88927 1.89232 1.90029 1.90651 1.93028 1.93916 1.93945 1.95903 1.96179 1.96777 1.96996 1.98555 1.99744 2.03932 2.04933 2.05839 2.06711 2.07299 2.08547 2.08734 2.09399 2.11066 2.12106 2.13819 2.14312 2.15894 2.16888 2.17947 2.19685 2.20209 2.21266 2.24774 2.25061 2.26870 2.28658 2.28983 2.32173 2.32498 2.32740 2.33984 2.35558 2.36281 2.37553 2.40274 2.42034 2.43407 2.43986 2.46390 2.49309 2.49809 2.51689 2.52712 2.53624 2.54105 2.54813 2.55738 2.55883 2.56842 2.58215 2.58905 2.59690 2.60496 2.62099 2.62643 2.63516 2.63825 2.65301 2.66089 2.67573 2.67901 2.71023 2.72603 2.73103 2.74342 2.74971 2.75441 2.76158 2.77602 2.78048 2.78536 2.81069 2.81270 2.82007 2.82920 2.83774 2.85591 2.86889 2.88492 2.89361 2.89959 2.91566 2.92254 2.92996 2.93423 2.94591 2.96419 2.97886 2.98394 3.01377 3.05051 3.06187 3.07888 3.10206 3.11336 3.12585 3.15727 3.16450 3.19044 3.20312 3.23188 3.25800 3.29047 3.32906 3.35596 3.39850 3.41019 3.44191 3.49040 3.53167 3.56382 3.59028 3.64024 3.70456 3.71002 3.73667 3.74224 3.74857 3.75203 3.76626 3.77399 3.78317 3.79692 3.81010 3.81451 3.81708 3.83458 3.83698 3.85565 3.89255 3.89897 3.92414 3.93793 3.95555 3.96273 3.98783 4.06416 4.09453 4.10088 4.11824 4.12685 4.13582 4.15727 4.17566 4.17822 4.21154 4.32325 4.45199 4.49228 4.69450 4.76489 4.83455 4.91018 4.93606 4.95679 5.12297 5.23757 5.30825 5.40097 5.69921 6.31312 6.35897 6.38136 6.38563 6.41255 6.46577 6.50265 6.72290 6.75415 9.77473 23.47684 23.60729 23.78091 23.85343 23.86648 23.88955 23.90039 23.91461 23.93861 23.94679 23.97580 24.01561 24.07142 24.15284 24.18948 25.82804 26.13307 26.60193 35.51318 35.66736 35.71985 49.96109 66.75689 66.77214 66.83460 215.76627 1-A. Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.378526 -0.074055 -0.071394 -0.162473 -0.071315 0.221691 0.131898 -0.247607 -0.316472 -0.652654 -0.159177 -0.243905 -0.181411 -0.736612 0.001122 -0.112657 0.189617 -0.565636 0.033312 0.653046 -0.768097 0.490627 -0.386388 0.233269 0.216602 0.163584 0.165253 0.154115 0.152949 0.187172 0.184921 0.190927 0.145693 0.146235 0.154547 0.196836 0.188773 0.169137 -0.00000 0.2038 5.9282 1.3981 6.0943 -165.3332 -143.5341 -139.7440 15.3167 6.7155 4.1490 -15.7961 6.0030 9.7931 15.3167 6.7155 4.1490 -122.3138 0.3058 20.8468 3.9996 65.1115 33.7400 -2.3534 -4.6413 -19.9963 8.8358 -8396.4436 -4416.2884 -656.7483 615.2095 17.3704 126.6251 23.7726 -18.7688 -37.0520 -2207.3182 -1390.6601 -836.1204 32.5431 -45.1083 19.6514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS18 PAULAPLA 2021-12-12T00:00:00.000 0 Wavefunction triflumizole_E CONF197 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2152979 RMSD=3.387e-09 Dipole=-0.3779084,2.1992945,0.8770009 Quadrupole=-15.5153275,7.0237365,8.491591,6.7221117,5.2335483,3.9857859 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9796190294 1.7543092044 -0.2203566054 0 -1.4052269323 -3.139600852 -0.651681289 0 -0.8605238015 -2.4889609765 1.3501466562 0 -2.9378879722 -2.8874633116 0.8619019587 0 2.2217426305 1.7982074934 0.3448090334 0 2.6384909227 -1.051541508 -0.4558895704 0 0.3726065957 -0.8058871533 -0.6685849036 0 4.8060137202 -1.5421945686 -0.5515121605 0 1.4395857938 -0.4011817614 -0.107690265 0 1.5583231507 0.6904340176 0.9340058777 0 2.4190072342 2.8783239555 1.2697731521 0 -0.8634075387 -0.1755279342 -0.5002355149 0 3.1282468277 4.0088357491 0.5466286971 0 -1.9737708328 -0.9096217365 -0.0394003921 0 -1.058397854 1.1576530855 -0.8862865322 0 -3.2312575347 -0.3172134053 0.0536411092 0 2.7676116066 -2.1162608835 -1.3454963887 0 3.3737592617 5.2058899899 1.4675570508 0 3.9139178513 -0.7527168247 -0.014359208 0 -1.7980310795 -2.3445000162 0.3753256577 0 -2.3115919222 1.7518792531 -0.8046471516 0 -3.3868833447 1.0078931835 -0.3319088796 0 4.0972863298 -2.4003173315 -1.3843575285 0 2.1189505011 0.3077445797 1.7976783367 0 0.5592695742 0.966904722 1.2834192502 0 3.0158719203 2.5229793458 2.121748348 0 1.4442266079 3.2103689422 1.654042456 0 4.0788616515 3.6332562205 0.1533964443 0 2.5211837944 4.3122025372 -0.3130025658 0 -0.2145691494 1.7237389612 -1.2618586619 0 -4.0760898519 -0.8830393922 0.4212447802 0 1.9134726886 -2.5493652029 -1.8351990173 0 2.4324779954 5.6091832975 1.8551311326 0 3.9968821385 4.927862588 2.3238250391 0 3.88478851 6.0103701754 0.9317339854 0 4.1134177135 0.0531270238 0.6719300413 0 -2.4454995908 2.7832706719 -1.1061842796 0 4.5942622717 -3.1687794441 -1.9561627053 Gaussian 16 12-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:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9796,1.7543,-.2204;-1.4052,-3.1396,-.6517;-.8605,-2.489,1.3501;-2.9379,-2.8875,.8619;2.2217,1.7982,.3448;2.6385,-1.0515,-.4559;.3726,-.8059,-.6686;4.806,-1.5422,-.5515;1.4396,-.4012,-.1077;1.5583,.6904,.934;2.419,2.8783,1.2698;-.8634,-.1755,-.5002;3.1282,4.0088,.5466;-1.9738,-.9096,-.0394;-1.0584,1.1577,-.8863;-3.2313,-.3172,.0536;2.7676,-2.1163,-1.3455;3.3738,5.2059,1.4676;3.9139,-.7527,-.0144;-1.798,-2.3445,.3753;-2.3116,1.7519,-.8046;-3.3869,1.0079,-.3319;4.0973,-2.4003,-1.3844;2.119,.3077,1.7977;.5593,.9669,1.2834;3.0159,2.523,2.1217;1.4442,3.2104,1.654;4.0789,3.6333,.1534;2.5212,4.3122,-.313;-.2146,1.7237,-1.2619;-4.0761,-.883,.4212;1.9135,-2.5494,-1.8352;2.4325,5.6092,1.8551;3.9969,4.9279,2.3238;3.8848,6.0104,.9317;4.1134,.0531,.6719;-2.4455,2.7833,-1.1062;4.5943,-3.1688,-1.9562; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF19 #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 CONF197 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 2087.9876396218 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 -0.0383588157 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.075580 0.000000 6.118723 2.174247 0.000000 5.185171 2.168769 2.170859 0.000000 7.223638 6.207242 5.375024 6.988897 0.000000 8.121815 4.555215 4.191783 6.016908 2.989292 0.000000 5.949944 2.933803 2.903209 4.199372 3.350758 2.289065 0.000000 10.331273 6.414145 6.051638 7.985956 4.317422 2.224419 4.495659 0.000000 6.772372 3.985953 3.431416 5.126791 2.377780 1.407687 1.271548 3.582140 0.000000 6.723769 5.095704 4.016534 5.746517 1.419310 2.476500 2.492629 4.211756 1.513557 0.000000 7.630437 7.384590 6.290432 7.880799 1.435661 4.297665 4.638793 5.343769 3.689421 2.374948 0.000000 4.554756 3.016991 2.962414 3.676069 3.758708 3.610077 1.397650 5.832045 2.347081 2.944778 4.820082 0.000000 8.450364 8.549180 7.666635 9.190012 2.397782 5.181923 5.679072 5.902097 4.767385 3.691411 1.517898 5.876915 0.000000 4.020497 2.381373 2.380015 2.377756 5.008222 4.633202 2.431485 6.828461 3.451692 3.997923 5.946341 1.408605 7.110924 0.000000 4.021870 4.317606 4.282357 4.790784 3.561633 4.328137 2.439397 6.464718 3.045669 3.221644 4.438654 1.401581 5.264075 2.414280 0.000000 2.724527 3.434784 3.466669 2.710265 5.856193 5.937407 3.707863 8.152577 4.674383 4.972975 6.604236 2.435892 7.707207 1.393154 2.789268 0.000000 8.733089 4.352147 4.535280 6.166043 4.298624 1.393449 2.812710 2.261647 2.497461 3.812617 5.648631 4.203000 6.420826 5.063850 5.056455 6.417210 0.000000 9.194639 9.847695 8.783716 10.281346 3.768289 6.587542 7.050637 7.187812 6.136912 4.895899 2.523536 7.126391 1.530139 8.262353 6.447699 8.725255 7.867311 0.000000 9.242435 5.864870 5.260391 7.229953 3.082154 1.382374 3.601628 1.306768 2.500921 2.920772 4.131369 4.836534 4.858433 5.889832 5.397564 7.158758 2.223780 6.163833 0.000000 5.222794 1.356917 1.360171 1.353085 5.772481 4.695252 2.858102 6.716854 3.806830 4.559393 6.772100 2.518843 8.041296 1.503914 3.795234 2.503500 4.884508 9.216766 5.942389 0.000000 2.731258 4.977095 4.973275 4.969218 4.677020 5.699484 3.710203 7.846994 4.380954 4.373308 5.286839 2.429980 6.042487 2.789859 1.389340 2.421485 6.407288 7.029674 6.756813 4.293763 0.000000 1.762495 4.607703 4.630312 4.098851 5.704317 6.368813 4.187710 8.583399 5.032948 5.114527 6.306525 2.792266 7.226646 2.399857 2.398251 1.388804 6.976067 8.158894 7.516800 3.776662 1.390413 0.000000 10.050176 5.600090 5.662619 7.401126 4.912768 2.193019 4.114338 1.390072 3.562274 4.623190 6.142075 5.508162 6.763504 6.394436 6.283972 7.753368 1.360233 8.155446 2.150606 6.152590 7.658363 8.290738 0.000000 7.520286 5.504851 4.110853 6.054473 2.083957 2.682564 3.220613 4.020109 2.143488 1.098492 2.641325 3.795842 4.035081 4.648355 4.245180 5.661887 4.021954 5.067085 2.762239 4.939659 5.337352 5.944708 4.623069 0.000000 5.793154 4.946438 3.736746 5.221488 2.082275 3.379716 2.643474 5.262831 2.140515 1.093908 2.666896 2.551585 4.049179 3.418698 2.713090 4.186814 4.614529 5.091587 3.986852 4.164961 3.635664 4.264163 5.565319 1.769621 0.000000 8.366850 7.700834 6.382896 8.142933 2.076884 4.423102 5.084699 5.184262 4.000724 2.625529 1.099263 5.404216 2.168271 6.430385 5.245194 7.167314 5.797066 2.784611 4.012434 7.065126 6.127010 7.022193 6.140121 2.411795 3.026394 0.000000 6.848305 7.331975 6.155208 7.550760 2.076734 4.903260 4.761647 6.225186 4.018336 2.623269 1.099142 4.629297 2.167911 5.614693 4.114613 6.071678 6.254724 2.782081 4.958728 6.557737 4.720013 5.668732 6.910166 2.983473 2.440009 1.778011 0.000000 9.258845 8.751855 7.956839 9.605027 2.617811 4.938950 5.841059 5.273608 4.828109 3.952552 2.138068 6.273763 1.095153 7.570289 5.796636 8.309874 6.084653 2.167340 4.392278 8.385743 6.730180 7.928770 6.226479 4.195705 4.557841 2.497413 3.061384 0.000000 7.925493 8.429756 7.775464 9.111369 2.615827 5.366929 5.562164 6.288982 4.840248 3.949600 2.138136 5.624077 1.095227 6.895428 4.805543 7.393004 6.515513 2.167015 5.261398 7.964992 5.491147 6.769348 6.977809 4.544497 4.193887 3.061707 2.498628 1.762060 0.000000 4.877639 5.044012 4.998667 5.761077 2.919339 4.061000 2.663786 6.031349 2.929782 3.005443 3.831181 2.146690 4.434717 3.394670 1.083307 3.872523 4.862715 5.696594 4.973278 4.662434 2.146471 3.382428 5.967826 4.100137 2.765875 4.745875 3.669353 4.907418 3.883918 0.000000 2.860704 3.657424 3.712372 2.346785 6.845263 6.773725 4.580893 8.959492 5.561891 5.872423 7.553419 3.416288 8.709112 2.152358 3.870469 1.081218 7.174849 9.678331 8.002934 2.706941 3.399862 2.148923 8.506845 6.456862 5.064800 8.049136 6.982097 9.325873 8.429334 4.953733 0.000000 8.285170 3.572514 4.224350 5.560968 4.873280 2.161393 2.602878 3.321000 2.797060 4.276789 6.273454 3.889511 7.082286 4.585228 4.845042 5.917640 1.075612 8.554801 3.247335 4.324772 6.116691 6.558029 2.234841 4.626348 4.891196 6.526974 6.750521 6.846037 7.054609 4.807983 6.613852 0.000000 8.608536 9.876908 8.756644 10.100512 4.104756 7.053263 7.194814 7.909982 6.400234 5.080031 2.792923 7.062117 2.181143 8.093151 6.286311 8.393178 8.368920 1.094929 6.794368 9.129519 6.667789 7.734338 8.798748 5.311012 5.038503 3.152156 2.602189 3.083953 2.528009 5.640848 9.304109 8.969382 0.000000 9.855043 10.154821 8.919177 10.550240 4.106381 6.732408 7.413891 7.126282 6.391459 5.082713 2.793085 7.592255 2.181184 8.678119 7.076380 9.214693 8.037083 1.094886 6.143531 9.500786 7.724704 8.771492 8.213581 5.014873 5.346851 2.605126 3.148721 2.528534 3.083761 6.392172 10.127155 8.806078 1.769529 0.000000 9.900459 10.687069 9.743289 11.212726 4.566456 7.304064 7.833122 7.751768 6.940275 5.806390 3.474550 7.928508 2.174121 9.118778 7.161645 9.562817 8.513283 1.093364 6.829003 10.119678 7.716534 8.916209 8.726345 6.032245 6.051388 3.785901 3.783924 2.508813 2.508498 6.323906 10.543020 9.209293 1.767150 1.767005 0.000000 9.293735 6.511597 5.626925 7.642256 2.594369 2.160481 4.065532 2.126394 2.821982 2.646385 3.348161 5.118109 4.078467 6.203768 5.513229 7.379952 3.253836 5.266031 1.077115 6.386064 6.807848 7.627174 3.201245 2.304352 3.720333 3.067043 4.249388 3.617651 4.652421 5.026127 8.246653 4.230652 5.924127 5.148338 5.967287 0.000000 2.874928 6.030684 6.028444 6.022710 4.985868 6.401221 4.584241 8.461782 5.121681 4.957110 5.414576 3.409498 5.941418 3.872726 2.148264 3.402295 7.158157 6.808598 7.357818 5.376627 1.082878 2.153525 8.351947 5.949357 4.247120 6.349321 4.788657 6.698978 5.256873 2.474650 4.293448 6.925973 6.367875 7.607136 7.391876 7.323576 0.000000 10.904542 6.139739 6.414712 8.046982 5.966094 3.249393 5.006345 2.159551 4.585677 5.697678 7.190678 6.392608 7.741533 7.205333 7.198279 8.567934 2.194849 9.129434 3.173457 6.853954 8.557435 9.153222 1.079111 5.683723 6.624194 7.177520 7.978085 7.140278 7.934905 6.895191 9.276404 2.754077 9.810805 9.177732 9.648839 4.185542 9.257841 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:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.669,2.5654,-.4572;-2.1173,-2.9418,-.1883;-1.3934,-2.133,1.6956;-3.5233,-2.1843,1.2789;2.4211,1.2853,.066;2.2565,-1.6751,-.3143;.0743,-1.0254,-.5511;4.2851,-2.587,-.3467;1.2167,-.7611,-.0593;1.5765,.4228,.8125;2.8519,2.4262,.8236;-1.0115,-.149,-.4709;3.7414,3.2829,-.0589;-2.2267,-.58,.0961;-.959,1.1282,-1.0456;-3.3433,.2531,.1074;2.1498,-2.8596,-1.0405;4.242,4.5273,.6775;3.5791,-1.571,.0739;-2.3167,-1.9482,.714;-2.0714,1.9606,-1.0459;-3.2538,1.5149,-.4658;3.3982,-3.3998,-1.0432;2.0807,.0644,1.7202;.661,.9352,1.1221;3.3966,2.0857,1.7156;1.972,2.9927,1.1596;4.589,2.6776,-.3974;3.1766,3.5739,-.951;-.0347,1.4601,-1.5028;-4.2688,-.0795,.5567;1.213,-3.1829,-1.4586;3.4087,5.1569,1.0063;4.8274,4.2573,1.5625;4.8805,5.1327,.0285;3.9518,-.7306,.6351;-2.0143,2.9451,-1.4934;3.7195,-4.3234,-1.4995; 0.2582770 0.1554442 0.1055040 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= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.91D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21529794336 -1580.21529794 1 1.574846568346e+03 -7.891664584025e+03 2.648655703777e+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 3.9489 313.97 0.2667 0.000 89 90 0.67799 -1580.07017739 2 Singlet-A 4.2414 292.32 0.0339 0.000 88 90 0.69096 89 90 0.10732 3 Singlet-A 4.6322 267.65 0.0249 0.000 85 90 0.16428 85 92 -0.13585 86 90 -0.16253 88 91 -0.11711 89 91 0.62694 4 Singlet-A 4.8437 255.97 0.0035 0.000 87 90 0.68813 5 Singlet-A 5.0713 244.48 0.0067 0.000 85 90 -0.12252 86 90 -0.11787 88 91 0.66516 89 91 0.13223 6 Singlet-A 5.1168 242.31 0.4736 0.000 84 90 0.15657 85 90 0.35432 86 90 0.44306 88 91 0.15811 89 92 -0.30000 7 Singlet-A 5.2619 235.63 0.0811 0.000 84 90 0.58822 89 92 0.33248 8 Singlet-A 5.3397 232.19 0.0843 0.000 84 90 -0.20669 85 90 -0.36781 86 90 0.46901 88 92 -0.11938 89 91 0.17824 89 92 0.15750 9 Singlet-A 5.4900 225.84 0.0720 0.000 83 90 -0.12165 84 90 0.16068 85 90 -0.36170 85 91 -0.12703 86 91 0.12594 88 92 0.36937 89 92 -0.34698 10 Singlet-A 5.5113 224.96 0.0356 0.000 83 90 0.10313 84 90 -0.12228 85 90 0.14212 88 92 0.57920 89 92 0.30901 PT36194.900S 2021-12-12T17:06:25.000 -101.56426 -24.72472 -24.72057 -24.71960 -19.14341 -14.39353 -14.33536 -14.31309 -10.44209 -10.28977 -10.25012 -10.24379 -10.24027 -10.23975 -10.21933 -10.21691 -10.20808 -10.20641 -10.20263 -10.19685 -10.19594 -10.16512 -10.15665 -9.47880 -7.24335 -7.23366 -7.23333 -1.32727 -1.24051 -1.23651 -1.05717 -1.04049 -0.97605 -0.91371 -0.89447 -0.85363 -0.80228 -0.79581 -0.77156 -0.75922 -0.73235 -0.72079 -0.67680 -0.65750 -0.65219 -0.63290 -0.61043 -0.60617 -0.60120 -0.59348 -0.58309 -0.56971 -0.54629 -0.51604 -0.51067 -0.50371 -0.49709 -0.48639 -0.48591 -0.48116 -0.46431 -0.46324 -0.46058 -0.44837 -0.44762 -0.44385 -0.44016 -0.42800 -0.42537 -0.42320 -0.41849 -0.41514 -0.40115 -0.39286 -0.39172 -0.37775 -0.36416 -0.36200 -0.35205 -0.33568 -0.33347 -0.32812 -0.31437 -0.29594 -0.28853 -0.28705 -0.27935 -0.25016 -0.24417 -0.07001 -0.04524 -0.02797 0.00169 0.00340 0.01202 0.01350 0.01745 0.02569 0.02815 0.03161 0.03552 0.03901 0.04225 0.04460 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0.53608 0.54016 0.54568 0.54932 0.55742 0.56003 0.57017 0.57575 0.57951 0.58665 0.59408 0.59925 0.60059 0.61330 0.61867 0.62623 0.62964 0.64068 0.64913 0.65197 0.65654 0.65896 0.66459 0.66571 0.66920 0.67268 0.67946 0.68330 0.68801 0.68883 0.69318 0.69671 0.71315 0.71768 0.72010 0.72597 0.72987 0.73363 0.74538 0.75346 0.75988 0.76371 0.76487 0.77337 0.77513 0.77946 0.79993 0.80619 0.80834 0.82711 0.83210 0.84252 0.85185 0.85750 0.86317 0.86570 0.87448 0.88095 0.89493 0.89767 0.90461 0.91844 0.91876 0.92769 0.92857 0.94078 0.94639 0.95837 0.96438 0.96831 0.97410 0.98058 0.98343 0.99759 1.01333 1.02016 1.02742 1.03391 1.03956 1.04959 1.05173 1.05879 1.07021 1.08160 1.08884 1.09931 1.10566 1.12139 1.13013 1.14250 1.14887 1.16774 1.18113 1.19160 1.19699 1.20659 1.21098 1.23610 1.24846 1.25430 1.26409 1.27233 1.27612 1.29518 1.30005 1.33000 1.35178 1.36265 1.37976 1.38967 1.40134 1.41002 1.42951 1.43609 1.45021 1.46032 1.46359 1.46603 1.47875 1.48463 1.49111 1.49650 1.50823 1.51546 1.52345 1.53457 1.54586 1.55235 1.55653 1.55764 1.56769 1.57446 1.57597 1.58236 1.59054 1.59725 1.60295 1.60791 1.61557 1.61967 1.62372 1.62651 1.64250 1.64588 1.65167 1.68368 1.68499 1.69872 1.70100 1.70549 1.71029 1.71431 1.72610 1.73801 1.73999 1.74625 1.75441 1.76177 1.77600 1.79868 1.80146 1.80738 1.80918 1.82466 1.84784 1.85795 1.86454 1.87865 1.88927 1.89232 1.90029 1.90651 1.93028 1.93916 1.93945 1.95903 1.96179 1.96777 1.96996 1.98555 1.99744 2.03932 2.04933 2.05839 2.06711 2.07299 2.08547 2.08734 2.09399 2.11066 2.12106 2.13819 2.14312 2.15894 2.16888 2.17947 2.19685 2.20209 2.21266 2.24774 2.25061 2.26870 2.28658 2.28983 2.32173 2.32498 2.32740 2.33984 2.35558 2.36281 2.37553 2.40274 2.42034 2.43407 2.43986 2.46390 2.49309 2.49809 2.51689 2.52712 2.53624 2.54105 2.54813 2.55738 2.55883 2.56842 2.58215 2.58905 2.59690 2.60496 2.62099 2.62643 2.63516 2.63825 2.65301 2.66089 2.67573 2.67901 2.71023 2.72603 2.73103 2.74342 2.74971 2.75441 2.76158 2.77602 2.78048 2.78536 2.81069 2.81270 2.82007 2.82920 2.83774 2.85591 2.86889 2.88492 2.89361 2.89959 2.91566 2.92254 2.92996 2.93423 2.94591 2.96419 2.97886 2.98394 3.01377 3.05051 3.06187 3.07888 3.10206 3.11336 3.12585 3.15727 3.16450 3.19044 3.20312 3.23188 3.25800 3.29047 3.32906 3.35596 3.39850 3.41019 3.44191 3.49040 3.53167 3.56382 3.59028 3.64024 3.70456 3.71002 3.73667 3.74224 3.74857 3.75203 3.76626 3.77399 3.78317 3.79692 3.81010 3.81451 3.81708 3.83458 3.83698 3.85565 3.89255 3.89897 3.92414 3.93793 3.95555 3.96273 3.98783 4.06416 4.09453 4.10088 4.11824 4.12685 4.13582 4.15727 4.17566 4.17822 4.21154 4.32325 4.45199 4.49228 4.69450 4.76489 4.83455 4.91018 4.93606 4.95679 5.12297 5.23757 5.30825 5.40097 5.69921 6.31312 6.35897 6.38136 6.38563 6.41255 6.46577 6.50265 6.72290 6.75415 9.77473 23.47684 23.60729 23.78091 23.85343 23.86648 23.88955 23.90039 23.91461 23.93861 23.94679 23.97580 24.01561 24.07142 24.15284 24.18948 25.82804 26.13307 26.60193 35.51318 35.66736 35.71985 49.96109 66.75689 66.77214 66.83460 215.76627 1-A. Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.378526 -0.074055 -0.071394 -0.162473 -0.071315 0.221691 0.131898 -0.247607 -0.316472 -0.652654 -0.159177 -0.243905 -0.181411 -0.736612 0.001122 -0.112657 0.189617 -0.565636 0.033312 0.653046 -0.768097 0.490627 -0.386388 0.233269 0.216602 0.163584 0.165253 0.154115 0.152949 0.187172 0.184921 0.190927 0.145693 0.146235 0.154547 0.196836 0.188773 0.169137 0.00000 0.2038 5.9282 1.3981 6.0943 -165.3332 -143.5341 -139.7440 15.3167 6.7155 4.1490 -15.7961 6.0030 9.7931 15.3167 6.7155 4.1490 -122.3138 0.3058 20.8468 3.9996 65.1115 33.7400 -2.3534 -4.6413 -19.9963 8.8358 -8396.4436 -4416.2884 -656.7483 615.2095 17.3704 126.6251 23.7726 -18.7688 -37.0520 -2207.3182 -1390.6601 -836.1204 32.5431 -45.1083 19.6514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS18 PAULAPLA 2021-12-12T00:00:00.000 0 Electronic spectrum triflumizole_E CONF197 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2152979 RMSD=3.193e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9796190294 1.7543092044 -0.2203566054 0 -1.4052269323 -3.139600852 -0.651681289 0 -0.8605238015 -2.4889609765 1.3501466562 0 -2.9378879722 -2.8874633116 0.8619019587 0 2.2217426305 1.7982074934 0.3448090334 0 2.6384909227 -1.051541508 -0.4558895704 0 0.3726065957 -0.8058871533 -0.6685849036 0 4.8060137202 -1.5421945686 -0.5515121605 0 1.4395857938 -0.4011817614 -0.107690265 0 1.5583231507 0.6904340176 0.9340058777 0 2.4190072342 2.8783239555 1.2697731521 0 -0.8634075387 -0.1755279342 -0.5002355149 0 3.1282468277 4.0088357491 0.5466286971 0 -1.9737708328 -0.9096217365 -0.0394003921 0 -1.058397854 1.1576530855 -0.8862865322 0 -3.2312575347 -0.3172134053 0.0536411092 0 2.7676116066 -2.1162608835 -1.3454963887 0 3.3737592617 5.2058899899 1.4675570508 0 3.9139178513 -0.7527168247 -0.014359208 0 -1.7980310795 -2.3445000162 0.3753256577 0 -2.3115919222 1.7518792531 -0.8046471516 0 -3.3868833447 1.0078931835 -0.3319088796 0 4.0972863298 -2.4003173315 -1.3843575285 0 2.1189505011 0.3077445797 1.7976783367 0 0.5592695742 0.966904722 1.2834192502 0 3.0158719203 2.5229793458 2.121748348 0 1.4442266079 3.2103689422 1.654042456 0 4.0788616515 3.6332562205 0.1533964443 0 2.5211837944 4.3122025372 -0.3130025658 0 -0.2145691494 1.7237389612 -1.2618586619 0 -4.0760898519 -0.8830393922 0.4212447802 0 1.9134726886 -2.5493652029 -1.8351990173 0 2.4324779954 5.6091832975 1.8551311326 0 3.9968821385 4.927862588 2.3238250391 0 3.88478851 6.0103701754 0.9317339854 0 4.1134177135 0.0531270238 0.6719300413 0 -2.4454995908 2.7832706719 -1.1061842796 0 4.5942622717 -3.1687794441 -1.9561627053 Gaussian 16 12-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:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9796,1.7543,-.2204;-1.4052,-3.1396,-.6517;-.8605,-2.489,1.3501;-2.9379,-2.8875,.8619;2.2217,1.7982,.3448;2.6385,-1.0515,-.4559;.3726,-.8059,-.6686;4.806,-1.5422,-.5515;1.4396,-.4012,-.1077;1.5583,.6904,.934;2.419,2.8783,1.2698;-.8634,-.1755,-.5002;3.1282,4.0088,.5466;-1.9738,-.9096,-.0394;-1.0584,1.1577,-.8863;-3.2313,-.3172,.0536;2.7676,-2.1163,-1.3455;3.3738,5.2059,1.4676;3.9139,-.7527,-.0144;-1.798,-2.3445,.3753;-2.3116,1.7519,-.8046;-3.3869,1.0079,-.3319;4.0973,-2.4003,-1.3844;2.119,.3077,1.7977;.5593,.9669,1.2834;3.0159,2.523,2.1217;1.4442,3.2104,1.654;4.0789,3.6333,.1534;2.5212,4.3122,-.313;-.2146,1.7237,-1.2619;-4.0761,-.883,.4212;1.9135,-2.5494,-1.8352;2.4325,5.6092,1.8551;3.9969,4.9279,2.3238;3.8848,6.0104,.9317;4.1134,.0531,.6719;-2.4455,2.7833,-1.1062;4.5943,-3.1688,-1.9562; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF19 #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 CONF197 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 2087.9876396218 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 -0.0383588157 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.075580 0.000000 6.118723 2.174247 0.000000 5.185171 2.168769 2.170859 0.000000 7.223638 6.207242 5.375024 6.988897 0.000000 8.121815 4.555215 4.191783 6.016908 2.989292 0.000000 5.949944 2.933803 2.903209 4.199372 3.350758 2.289065 0.000000 10.331273 6.414145 6.051638 7.985956 4.317422 2.224419 4.495659 0.000000 6.772372 3.985953 3.431416 5.126791 2.377780 1.407687 1.271548 3.582140 0.000000 6.723769 5.095704 4.016534 5.746517 1.419310 2.476500 2.492629 4.211756 1.513557 0.000000 7.630437 7.384590 6.290432 7.880799 1.435661 4.297665 4.638793 5.343769 3.689421 2.374948 0.000000 4.554756 3.016991 2.962414 3.676069 3.758708 3.610077 1.397650 5.832045 2.347081 2.944778 4.820082 0.000000 8.450364 8.549180 7.666635 9.190012 2.397782 5.181923 5.679072 5.902097 4.767385 3.691411 1.517898 5.876915 0.000000 4.020497 2.381373 2.380015 2.377756 5.008222 4.633202 2.431485 6.828461 3.451692 3.997923 5.946341 1.408605 7.110924 0.000000 4.021870 4.317606 4.282357 4.790784 3.561633 4.328137 2.439397 6.464718 3.045669 3.221644 4.438654 1.401581 5.264075 2.414280 0.000000 2.724527 3.434784 3.466669 2.710265 5.856193 5.937407 3.707863 8.152577 4.674383 4.972975 6.604236 2.435892 7.707207 1.393154 2.789268 0.000000 8.733089 4.352147 4.535280 6.166043 4.298624 1.393449 2.812710 2.261647 2.497461 3.812617 5.648631 4.203000 6.420826 5.063850 5.056455 6.417210 0.000000 9.194639 9.847695 8.783716 10.281346 3.768289 6.587542 7.050637 7.187812 6.136912 4.895899 2.523536 7.126391 1.530139 8.262353 6.447699 8.725255 7.867311 0.000000 9.242435 5.864870 5.260391 7.229953 3.082154 1.382374 3.601628 1.306768 2.500921 2.920772 4.131369 4.836534 4.858433 5.889832 5.397564 7.158758 2.223780 6.163833 0.000000 5.222794 1.356917 1.360171 1.353085 5.772481 4.695252 2.858102 6.716854 3.806830 4.559393 6.772100 2.518843 8.041296 1.503914 3.795234 2.503500 4.884508 9.216766 5.942389 0.000000 2.731258 4.977095 4.973275 4.969218 4.677020 5.699484 3.710203 7.846994 4.380954 4.373308 5.286839 2.429980 6.042487 2.789859 1.389340 2.421485 6.407288 7.029674 6.756813 4.293763 0.000000 1.762495 4.607703 4.630312 4.098851 5.704317 6.368813 4.187710 8.583399 5.032948 5.114527 6.306525 2.792266 7.226646 2.399857 2.398251 1.388804 6.976067 8.158894 7.516800 3.776662 1.390413 0.000000 10.050176 5.600090 5.662619 7.401126 4.912768 2.193019 4.114338 1.390072 3.562274 4.623190 6.142075 5.508162 6.763504 6.394436 6.283972 7.753368 1.360233 8.155446 2.150606 6.152590 7.658363 8.290738 0.000000 7.520286 5.504851 4.110853 6.054473 2.083957 2.682564 3.220613 4.020109 2.143488 1.098492 2.641325 3.795842 4.035081 4.648355 4.245180 5.661887 4.021954 5.067085 2.762239 4.939659 5.337352 5.944708 4.623069 0.000000 5.793154 4.946438 3.736746 5.221488 2.082275 3.379716 2.643474 5.262831 2.140515 1.093908 2.666896 2.551585 4.049179 3.418698 2.713090 4.186814 4.614529 5.091587 3.986852 4.164961 3.635664 4.264163 5.565319 1.769621 0.000000 8.366850 7.700834 6.382896 8.142933 2.076884 4.423102 5.084699 5.184262 4.000724 2.625529 1.099263 5.404216 2.168271 6.430385 5.245194 7.167314 5.797066 2.784611 4.012434 7.065126 6.127010 7.022193 6.140121 2.411795 3.026394 0.000000 6.848305 7.331975 6.155208 7.550760 2.076734 4.903260 4.761647 6.225186 4.018336 2.623269 1.099142 4.629297 2.167911 5.614693 4.114613 6.071678 6.254724 2.782081 4.958728 6.557737 4.720013 5.668732 6.910166 2.983473 2.440009 1.778011 0.000000 9.258845 8.751855 7.956839 9.605027 2.617811 4.938950 5.841059 5.273608 4.828109 3.952552 2.138068 6.273763 1.095153 7.570289 5.796636 8.309874 6.084653 2.167340 4.392278 8.385743 6.730180 7.928770 6.226479 4.195705 4.557841 2.497413 3.061384 0.000000 7.925493 8.429756 7.775464 9.111369 2.615827 5.366929 5.562164 6.288982 4.840248 3.949600 2.138136 5.624077 1.095227 6.895428 4.805543 7.393004 6.515513 2.167015 5.261398 7.964992 5.491147 6.769348 6.977809 4.544497 4.193887 3.061707 2.498628 1.762060 0.000000 4.877639 5.044012 4.998667 5.761077 2.919339 4.061000 2.663786 6.031349 2.929782 3.005443 3.831181 2.146690 4.434717 3.394670 1.083307 3.872523 4.862715 5.696594 4.973278 4.662434 2.146471 3.382428 5.967826 4.100137 2.765875 4.745875 3.669353 4.907418 3.883918 0.000000 2.860704 3.657424 3.712372 2.346785 6.845263 6.773725 4.580893 8.959492 5.561891 5.872423 7.553419 3.416288 8.709112 2.152358 3.870469 1.081218 7.174849 9.678331 8.002934 2.706941 3.399862 2.148923 8.506845 6.456862 5.064800 8.049136 6.982097 9.325873 8.429334 4.953733 0.000000 8.285170 3.572514 4.224350 5.560968 4.873280 2.161393 2.602878 3.321000 2.797060 4.276789 6.273454 3.889511 7.082286 4.585228 4.845042 5.917640 1.075612 8.554801 3.247335 4.324772 6.116691 6.558029 2.234841 4.626348 4.891196 6.526974 6.750521 6.846037 7.054609 4.807983 6.613852 0.000000 8.608536 9.876908 8.756644 10.100512 4.104756 7.053263 7.194814 7.909982 6.400234 5.080031 2.792923 7.062117 2.181143 8.093151 6.286311 8.393178 8.368920 1.094929 6.794368 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3.617651 4.652421 5.026127 8.246653 4.230652 5.924127 5.148338 5.967287 0.000000 2.874928 6.030684 6.028444 6.022710 4.985868 6.401221 4.584241 8.461782 5.121681 4.957110 5.414576 3.409498 5.941418 3.872726 2.148264 3.402295 7.158157 6.808598 7.357818 5.376627 1.082878 2.153525 8.351947 5.949357 4.247120 6.349321 4.788657 6.698978 5.256873 2.474650 4.293448 6.925973 6.367875 7.607136 7.391876 7.323576 0.000000 10.904542 6.139739 6.414712 8.046982 5.966094 3.249393 5.006345 2.159551 4.585677 5.697678 7.190678 6.392608 7.741533 7.205333 7.198279 8.567934 2.194849 9.129434 3.173457 6.853954 8.557435 9.153222 1.079111 5.683723 6.624194 7.177520 7.978085 7.140278 7.934905 6.895191 9.276404 2.754077 9.810805 9.177732 9.648839 4.185542 9.257841 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:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.669,2.5654,-.4572;-2.1173,-2.9418,-.1883;-1.3934,-2.133,1.6956;-3.5233,-2.1843,1.2789;2.4211,1.2853,.066;2.2565,-1.6751,-.3143;.0743,-1.0254,-.5511;4.2851,-2.587,-.3467;1.2167,-.7611,-.0593;1.5765,.4228,.8125;2.8519,2.4262,.8236;-1.0115,-.149,-.4709;3.7414,3.2829,-.0589;-2.2267,-.58,.0961;-.959,1.1282,-1.0456;-3.3433,.2531,.1074;2.1498,-2.8596,-1.0405;4.242,4.5273,.6775;3.5791,-1.571,.0739;-2.3167,-1.9482,.714;-2.0714,1.9606,-1.0459;-3.2538,1.5149,-.4658;3.3982,-3.3998,-1.0432;2.0807,.0644,1.7202;.661,.9352,1.1221;3.3966,2.0857,1.7156;1.972,2.9927,1.1596;4.589,2.6776,-.3974;3.1766,3.5739,-.951;-.0347,1.4601,-1.5028;-4.2688,-.0795,.5567;1.213,-3.1829,-1.4586;3.4087,5.1569,1.0063;4.8274,4.2573,1.5625;4.8805,5.1327,.0285;3.9518,-.7306,.6351;-2.0143,2.9451,-1.4934;3.7195,-4.3234,-1.4995; 0.2582770 0.1554442 0.1055040 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= 1.12D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.68D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1158 1158 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21955105761 -1580.25747314083 -0.037922083222 -1580.29555806944 -0.038084928605 -1580.29611720248 -0.000559133042 -1580.29616089055 -0.000043688072 -1580.29616433656 -0.000003446008 -1580.29616546560 -0.000001129034 -1580.29616550593 -0.000000040329 -1580.29616551447 -0.000000008542 -1580.29616551454 -0.000000000077 -1580.29616551448 0.000000000069 -1580.29616551455 -0.000000000072 -1580.29616551 12 1.574459957712e+03 -7.891839620933e+03 2.649136483749e+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. PT33871.900S 2021-12-12T17:41:52.000 -101.56187 -24.72222 -24.71836 -24.71750 -19.14319 -14.39175 -14.33325 -14.31201 -10.43676 -10.28666 -10.24733 -10.24088 -10.23781 -10.23759 -10.21621 -10.21513 -10.20542 -10.20429 -10.20015 -10.19446 -10.19435 -10.16397 -10.15550 -9.47653 -7.24036 -7.23178 -7.23145 -1.32105 -1.23561 -1.23192 -1.05411 -1.03706 -0.97234 -0.91027 -0.89112 -0.85027 -0.79922 -0.79411 -0.76934 -0.75637 -0.72996 -0.71776 -0.67426 -0.65579 -0.64893 -0.62982 -0.60791 -0.60248 -0.59781 -0.59266 -0.58098 -0.56701 -0.54359 -0.51409 -0.50866 -0.50110 -0.49586 -0.48416 -0.48362 -0.47878 -0.46260 -0.46144 -0.45919 -0.44684 -0.44614 -0.44201 -0.43826 -0.42563 -0.42403 -0.42203 -0.41700 -0.41393 -0.39855 -0.39142 -0.39002 -0.37663 -0.36371 -0.36101 -0.35104 -0.33551 -0.33293 -0.32688 -0.31332 -0.29524 -0.28734 -0.28592 -0.27907 -0.24937 -0.24288 -0.06886 -0.04461 -0.02762 -0.00033 0.00269 0.01153 0.01214 0.01657 0.02448 0.02712 0.03049 0.03396 0.03828 0.04123 0.04281 0.04667 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2.90645 2.91143 2.92311 2.93375 2.93778 2.94700 2.95303 2.95693 2.95905 2.96187 2.98208 2.99117 2.99179 2.99631 3.00348 3.00995 3.02396 3.04374 3.04917 3.05990 3.06870 3.07140 3.07958 3.08351 3.09612 3.10521 3.11284 3.12294 3.13026 3.13609 3.14858 3.15000 3.15955 3.16754 3.17745 3.18483 3.19963 3.20520 3.21015 3.21671 3.22280 3.22777 3.23027 3.23202 3.24407 3.25164 3.25885 3.26290 3.26707 3.27354 3.29733 3.30417 3.30970 3.31777 3.32423 3.33733 3.34310 3.34533 3.34927 3.36156 3.37062 3.37663 3.39269 3.40052 3.40871 3.41113 3.43427 3.44675 3.44991 3.45867 3.47173 3.48797 3.49375 3.50591 3.51428 3.51738 3.53251 3.54262 3.54578 3.55114 3.56984 3.57760 3.58601 3.60150 3.60702 3.61559 3.62927 3.63742 3.64299 3.65492 3.67039 3.67922 3.68343 3.69288 3.71442 3.72518 3.72967 3.74535 3.75678 3.75937 3.77903 3.79376 3.79531 3.81561 3.82659 3.83289 3.85233 3.86024 3.87087 3.88566 3.90059 3.90470 3.91775 3.92850 3.93895 3.95395 3.96652 3.98108 3.99591 4.01579 4.02634 4.03676 4.05029 4.06745 4.07707 4.09839 4.10092 4.10638 4.12608 4.13127 4.13764 4.15642 4.16916 4.21091 4.21679 4.24165 4.24784 4.25990 4.26968 4.28506 4.29171 4.29408 4.29743 4.30555 4.31047 4.32256 4.32800 4.33524 4.34247 4.35105 4.35927 4.37081 4.37510 4.39190 4.39815 4.41074 4.42318 4.42853 4.44484 4.45005 4.45933 4.46508 4.47081 4.48277 4.50275 4.50758 4.52488 4.52999 4.53208 4.54979 4.55618 4.56713 4.57855 4.58807 4.61078 4.62478 4.64014 4.64503 4.65368 4.66492 4.67359 4.68058 4.68250 4.69408 4.70219 4.71151 4.72126 4.72471 4.73017 4.73526 4.74119 4.74870 4.75521 4.76514 4.78301 4.78802 4.80312 4.81480 4.82112 4.83586 4.85316 4.87904 4.89119 4.91703 4.93444 4.93586 4.95631 4.97614 4.98291 5.00178 5.01435 5.03361 5.07661 5.11099 5.14880 5.15506 5.16694 5.17108 5.19537 5.20576 5.23368 5.26184 5.27760 5.28755 5.31189 5.32425 5.34592 5.35975 5.38674 5.41538 5.42569 5.46650 5.47732 5.52804 5.54422 5.54788 5.58051 5.62814 5.65363 5.69325 5.73857 5.74568 5.77384 5.78704 5.79303 5.81287 5.83938 5.85250 5.90037 5.91405 5.95184 5.99138 6.02769 6.09596 6.11336 6.15345 6.22318 6.29592 6.38132 6.39829 6.45111 6.47626 6.51958 6.52593 6.53272 6.54428 6.55221 6.56681 6.58645 6.59371 6.60284 6.60657 6.61658 6.63787 6.64569 6.65188 6.70370 6.72324 6.73093 6.73772 6.75667 6.80031 6.83594 6.84208 6.89325 6.90282 6.95684 7.04807 7.10448 7.12499 7.12874 7.16352 7.17450 7.19126 7.20240 7.21158 7.22399 7.25368 7.27545 7.28597 7.29111 7.30156 7.31029 7.31601 7.33241 7.34108 7.34717 7.36293 7.36857 7.37564 7.39986 7.40851 7.41610 7.41957 7.43428 7.44371 7.45657 7.47719 7.49460 7.51371 7.53609 7.55006 7.58594 7.59523 7.60652 7.62106 7.63384 7.65867 7.67132 7.70325 7.71491 7.73193 7.81670 7.82805 7.85422 7.88110 7.89636 7.89890 7.91752 7.93492 7.94723 7.97677 7.98614 8.02204 8.04396 8.05302 8.10098 8.10427 8.13003 8.14728 8.17054 8.21030 8.26331 8.26736 8.30739 8.31064 8.32519 8.38439 8.40786 8.43163 8.47865 8.48942 8.54289 8.57580 8.62677 9.01187 9.09129 9.14402 9.37367 10.02520 10.42370 10.43204 10.49775 10.50947 10.57963 10.59824 10.66038 10.80105 10.82285 11.08664 11.14794 11.15446 11.38386 11.46780 11.93907 14.49391 14.50607 14.58724 14.91539 15.14852 19.28885 19.30029 19.32233 19.35088 19.35639 19.36698 19.37481 19.39219 19.41269 19.44482 19.46108 19.47379 19.63204 19.84711 19.86546 24.02796 24.21886 24.40330 24.41577 24.44803 24.49412 24.54808 24.94789 24.98610 25.04227 25.15306 25.34343 25.40158 25.60543 25.77317 26.04994 27.01984 28.15591 36.18734 36.33614 36.45034 50.27113 67.00166 67.04381 67.06055 216.03392 1-A. Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.303848 -0.461410 -0.472827 -0.564093 -0.547133 -0.824180 -0.874596 -0.984903 0.817498 -0.251330 -0.128053 0.381804 -0.052270 -0.450864 0.167499 -0.341823 0.281187 -0.596610 0.477732 1.961862 -0.737738 0.876152 -0.047727 0.207438 0.209847 0.161074 0.164482 0.142898 0.144412 0.185559 0.164566 0.221640 0.162720 0.161962 0.151227 0.230351 0.173361 0.194135 -0.00000 0.3490 5.7174 1.3315 5.8807 -164.6135 -143.1764 -139.2241 15.3953 6.4499 3.9711 -15.6088 5.8282 9.7806 15.3953 6.4499 3.9711 -118.7439 -2.0419 20.9704 3.5072 61.8411 33.0919 -3.1835 -5.3104 -19.5608 8.1304 -8367.8141 -4412.4404 -654.5162 613.0742 13.0470 127.1266 21.0769 -19.8761 -38.7026 -2202.8283 -1386.3207 -835.0606 30.5938 -45.5792 19.9952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS18 PAULAPLA 2021-12-12T00:00:00.000 0 Single Point triflumizole_E CONF197 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2961655 RMSD=3.090e-09 Dipole=-0.3056005,2.1335574,0.8411592 Quadrupole=-15.4072744,6.9763612,8.4309133,6.8514118,5.083271,3.8126667 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9796190294 1.7543092044 -0.2203566054 0 -1.4052269323 -3.139600852 -0.651681289 0 -0.8605238015 -2.4889609765 1.3501466562 0 -2.9378879722 -2.8874633116 0.8619019587 0 2.2217426305 1.7982074934 0.3448090334 0 2.6384909227 -1.051541508 -0.4558895704 0 0.3726065957 -0.8058871533 -0.6685849036 0 4.8060137202 -1.5421945686 -0.5515121605 0 1.4395857938 -0.4011817614 -0.107690265 0 1.5583231507 0.6904340176 0.9340058777 0 2.4190072342 2.8783239555 1.2697731521 0 -0.8634075387 -0.1755279342 -0.5002355149 0 3.1282468277 4.0088357491 0.5466286971 0 -1.9737708328 -0.9096217365 -0.0394003921 0 -1.058397854 1.1576530855 -0.8862865322 0 -3.2312575347 -0.3172134053 0.0536411092 0 2.7676116066 -2.1162608835 -1.3454963887 0 3.3737592617 5.2058899899 1.4675570508 0 3.9139178513 -0.7527168247 -0.014359208 0 -1.7980310795 -2.3445000162 0.3753256577 0 -2.3115919222 1.7518792531 -0.8046471516 0 -3.3868833447 1.0078931835 -0.3319088796 0 4.0972863298 -2.4003173315 -1.3843575285 0 2.1189505011 0.3077445797 1.7976783367 0 0.5592695742 0.966904722 1.2834192502 0 3.0158719203 2.5229793458 2.121748348 0 1.4442266079 3.2103689422 1.654042456 0 4.0788616515 3.6332562205 0.1533964443 0 2.5211837944 4.3122025372 -0.3130025658 0 -0.2145691494 1.7237389612 -1.2618586619 0 -4.0760898519 -0.8830393922 0.4212447802 0 1.9134726886 -2.5493652029 -1.8351990173 0 2.4324779954 5.6091832975 1.8551311326 0 3.9968821385 4.927862588 2.3238250391 0 3.88478851 6.0103701754 0.9317339854 0 4.1134177135 0.0531270238 0.6719300413 0 -2.4454995908 2.7832706719 -1.1061842796 0 4.5942622717 -3.1687794441 -1.9561627053