Gaussian 16 GINC-PIMPOLLAR MLEIFERM Optimization CONF6 water EM64L-G16RevC.01 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 86 86 612 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C18H14F3NO2)] C1[X(C18H14F3NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 319.1933095999999 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7479,1.2593,-1.0938;-3.7406,1.0713,-.7496;-3.3485,-.1832,-.3042;-4.3142,-1.3251,-.257;-2.0492,-.4043,.138;-1.1154,.6307,.1467;-1.518,1.8877,-.3149;-.8067,2.7035,-.3525;-2.8144,2.1041,-.7493;-4.4814,-1.7802,.9945;-3.8924,-2.3696,-.9838;-5.5254,-.9991,-.7158;-3.1061,3.0844,-1.1013;-1.76,-1.3801,.5075;2.4217,-.4752,.9074;2.2375,.7113,1.6768;1.0094,1.1775,1.4617;.251,.385,.6037;1.0672,-.7096,.2402;.8362,-1.6772,-.4811;.6865,2.2833,2.0979;1.5492,2.9653,3.0427;-.2586,2.6195,1.9917;2.5272,3.1698,2.6125;1.6769,2.3945,3.9622;1.0854,3.9146,3.2904;3.5143,-.3124,-.1084;3.8346,.9283,-.6511;3.3324,1.8273,-.3172;4.8101,1.0257,-1.6337;5.057,1.9956,-2.0455;5.4641,-.1108,-2.0899;6.2244,-.0302,-2.8557;5.1408,-1.35,-1.5545;5.6493,-2.2408,-1.8991;4.1721,-1.4497,-.5659;3.9373,-2.4169,-.1386;2.6513,-1.2931,1.5955; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4734549/Gau-8685.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4734549/" chk=/home/mleiferm/archivo/herbicides/group12/flurtamone/gaussian/water/CONF6/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF6 water 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 16 12 12 12 16 14 12 1 1 1 1 12 12 1 12 1 12 1 12 1 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 0 1 1 1 1 0 0 1 0 1 0 1 0 1 0 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 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 15 15 16 17 17 18 19 21 21 22 22 22 27 27 28 28 30 30 32 32 34 34 36 2 3 9 4 5 10 11 12 6 14 7 18 8 9 13 16 19 27 38 17 18 21 19 20 22 23 24 25 26 28 36 29 30 31 32 33 34 35 36 37 1.0809 1.3878 1.3873 1.4963 1.3902 1.3421 1.3406 1.3355 1.394 1.0827 1.3983 1.4616 1.083 1.3842 1.0816 1.4261 1.528 1.5007 1.0932 1.3311 1.3926 1.316 1.413 1.2288 1.4498 1.0087 1.0878 1.0897 1.0852 1.3915 1.3912 1.0825 1.388 1.0822 1.3883 1.0821 1.3881 1.0821 1.3877 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 16 16 16 19 19 27 15 16 16 18 6 6 17 15 15 18 17 17 22 21 21 21 24 24 25 15 15 28 27 27 29 28 28 31 30 30 33 32 32 35 27 27 34 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 15 15 15 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 30 30 30 32 32 32 34 34 34 36 36 36 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 18 18 8 9 9 7 13 13 19 27 38 27 38 38 17 18 21 21 17 19 19 18 20 20 22 23 23 24 25 26 25 26 26 28 36 36 29 30 30 31 32 32 33 34 34 35 36 36 34 37 37 121.5143 119.5237 118.962 121.1728 120.662 118.1517 111.6313 111.9849 112.8411 106.2912 106.8709 106.8148 120.6599 120.0995 119.2173 118.1978 120.2228 121.5679 119.9634 120.9162 119.1114 120.5958 119.6409 119.7603 104.4043 111.6501 108.0593 111.4996 110.2576 110.7485 108.8672 113.7462 116.2675 129.9719 127.3074 126.1448 106.5443 106.3123 122.9436 130.7239 124.3548 117.3249 117.9915 111.4479 111.9119 107.8111 109.0725 108.0623 108.4087 121.8888 118.5622 119.4602 120.892 120.0277 119.0803 119.5132 120.4109 120.0756 120.1677 119.6283 120.2036 120.175 120.0988 119.7236 120.3716 119.86 119.7627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 18 18 5 5 7 7 6 6 8 8 19 27 38 16 16 27 27 38 38 16 16 19 19 38 38 15 15 16 16 21 21 16 16 18 18 6 6 17 17 17 17 17 23 23 23 15 15 36 36 15 15 28 28 27 27 29 29 28 28 31 31 30 30 33 33 32 32 35 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 27 27 27 27 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 34 34 34 34 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 18 18 18 18 9 9 9 9 16 16 16 19 19 19 19 19 19 27 27 27 27 27 27 17 17 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 22 22 28 28 28 28 36 36 36 36 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 36 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 18 7 18 8 9 8 9 17 19 17 19 2 13 2 13 17 17 17 18 20 18 20 18 20 28 36 28 36 28 36 18 21 6 19 6 19 22 23 22 23 15 20 15 20 24 25 26 24 25 26 29 30 29 30 34 37 34 37 31 32 31 32 33 34 33 34 35 36 35 36 27 37 27 37 -1.1964 -179.8304 178.7306 0.0965 -179.9129 -0.5417 0.1586 179.5298 -118.5269 122.4255 1.8577 60.1405 -58.9071 -179.475 0.1983 178.424 -178.4761 -0.2504 -0.7275 -179.517 -178.9687 2.2419 -177.9122 0.9848 0.8601 179.7571 -135.0053 45.7682 46.2469 -132.9796 -0.7129 179.9166 178.1934 -1.1771 -3.1774 117.4237 -120.5483 3.5357 -177.9392 -117.1658 61.3592 119.3819 -62.093 -28.0397 155.4043 88.3206 -88.2353 -148.5064 34.9377 1.7305 -179.5123 -178.6737 0.6747 2.7806 -177.871 -3.0356 -176.302 175.48 2.2136 176.7606 -1.6061 -2.5976 179.0357 53.2104 -69.231 171.6419 -133.5646 103.9941 -15.1331 3.0468 -177.0004 179.5726 -0.4746 176.699 -4.1731 0.0575 179.1853 -179.6122 0.5544 0.3414 -179.492 -179.9684 -0.2114 0.1992 179.9562 -179.6193 -0.2075 0.1376 179.5494 0.2844 -178.8443 179.6988 0.5701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 636 A 612 A 976 636 2001.0063291055 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= 612 RedAO= T EigKep= 1.17D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 5.85D-07 NBFU= 609 Berny optimization. local minimum Step number 22 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00059 0.00095 0.00751 0.01048 0.01200 0.01657 0.01690 0.01782 0.01934 0.02046 0.02162 0.02189 0.02214 0.02229 0.02231 0.02238 0.02242 0.02249 0.02251 0.02254 0.02263 0.02275 0.02285 0.02324 0.02397 0.02609 0.02942 0.03520 0.05598 0.06732 0.07446 0.07783 0.08770 0.10442 0.10798 0.14861 0.15290 0.15569 0.15940 0.15982 0.15996 0.15999 0.16001 0.16005 0.16007 0.16046 0.16060 0.16173 0.16180 0.21800 0.21894 0.21980 0.22014 0.22367 0.22604 0.23275 0.23578 0.24574 0.24770 0.24911 0.24953 0.24999 0.25095 0.25222 0.25728 0.26358 0.27734 0.28333 0.33015 0.33291 0.34487 0.34838 0.35059 0.35370 0.35627 0.35638 0.35692 0.35725 0.35739 0.35743 0.35767 0.35816 0.35883 0.36605 0.37244 0.38477 0.42642 0.43023 0.43078 0.43265 0.43522 0.44649 0.44939 0.46275 0.46887 0.47269 0.47475 0.47610 0.47770 0.48032 0.49727 0.52406 0.56060 0.56530 0.56989 0.64467 0.90299 -2.05502871e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.04446 2.63373 2.63370 2.83379 2.63523 2.57407 2.57470 2.55483 2.64849 2.04544 2.65857 2.77420 2.04813 2.62914 2.04754 2.75343 2.90242 2.84372 2.06269 2.54301 2.65145 2.50090 2.67597 2.35255 2.76517 1.90829 2.06173 2.06218 2.05527 2.64406 2.63869 2.04922 2.63158 2.04882 2.64007 2.04875 2.63471 2.04872 2.63767 2.04953 2.10654 2.10547 2.07117 2.10777 2.11618 2.05923 1.95961 1.95898 1.97732 1.84345 1.85793 1.85720 2.10037 2.09351 2.08928 2.06167 2.08976 2.13146 2.09243 2.11302 2.07744 2.10383 2.08933 2.08993 1.81459 1.93821 1.86867 1.98353 1.91143 1.94026 1.89115 1.98783 2.02091 2.27410 2.22345 2.19764 1.86208 1.86865 2.13566 2.27878 2.15778 2.05212 2.07320 1.93240 1.93514 1.88190 1.90411 1.90498 1.90485 2.10476 2.08920 2.08814 2.08977 2.09645 2.09696 2.09047 2.09709 2.09562 2.09542 2.09138 2.09638 2.09722 2.09567 2.09026 2.09757 2.08844 2.09716 0.00095 -3.13820 -3.13633 0.00771 -3.13398 -0.00782 0.00330 3.12945 -2.13422 2.07532 -0.02873 1.00501 -1.06864 3.11049 -0.00631 3.12751 3.13766 -0.01171 -0.00597 -3.12189 -3.13980 0.02746 -3.09852 0.01698 0.01676 3.13225 -2.43412 0.70254 0.73421 -2.41232 -0.01586 3.14118 3.09986 -0.02629 -0.00616 2.13346 -2.02864 0.02172 -3.13262 -2.08776 1.04109 2.01391 -1.14043 -0.75791 2.43391 1.28066 -1.81070 -2.83654 0.35528 -0.01226 3.10397 -3.11907 0.02669 0.05247 -3.08496 0.00987 -3.11823 3.12105 -0.00705 3.11705 -0.01036 -0.02863 3.12714 1.04483 -1.07119 3.12769 -2.11040 2.05675 -0.02754 0.04714 -3.09853 3.13853 -0.00713 3.08982 -0.05605 -0.00203 3.13529 -3.13470 0.01065 0.00280 -3.13504 3.13973 -0.00497 0.00190 3.14039 -3.13686 -0.00420 0.00163 3.13429 0.00770 -3.12960 3.14039 0.00309 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00040 0.00039 -0.00001 -0.00001 0.00008 0.00008 0.00000 -0.00005 0.00000 -0.00005 -0.00003 -0.00000 0.00002 0.00005 -0.00011 -0.00009 -0.00016 -0.00014 0.00001 -0.00000 0.00003 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00005 -0.00000 -0.00003 0.00009 0.00007 0.00011 0.00008 0.00010 0.00008 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00009 -0.00002 0.00012 0.00001 -0.00000 0.00003 0.00001 0.00004 -0.00028 -0.00028 -0.00029 -0.00018 -0.00017 -0.00018 0.00001 -0.00001 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00013 0.00001 -0.00011 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00083 0.00084 0.00081 0.00069 0.00070 0.00067 -0.00001 -0.00001 0.00013 0.00013 -0.00002 -0.00007 -0.00001 -0.00006 0.00001 0.00001 0.00006 0.00007 -0.00006 -0.00008 -0.00011 -0.00014 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00000 0.00003 0.00000 -0.00002 -0.00007 -0.00002 -0.00007 -0.00001 -0.00006 0.00003 0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00014 -0.00006 0.00014 -0.00006 0.00003 0.00005 0.00000 0.00003 0.00025 0.00025 0.00025 0.00045 0.00045 0.00045 -0.00001 -0.00003 0.00004 0.00002 0.00004 0.00005 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 2.04446 2.63373 2.63370 2.83379 2.63523 2.57408 2.57469 2.55482 2.64849 2.04544 2.65857 2.77419 2.04813 2.62914 2.04754 2.75343 2.90240 2.84374 2.06269 2.54302 2.65145 2.50090 2.67598 2.35255 2.76517 1.90829 2.06173 2.06217 2.05527 2.64405 2.63870 2.04922 2.63159 2.04882 2.64006 2.04875 2.63472 2.04872 2.63766 2.04953 2.10654 2.10547 2.07117 2.10779 2.11617 2.05922 1.95960 1.95898 1.97732 1.84345 1.85793 1.85722 2.10038 2.09350 2.08928 2.06166 2.08977 2.13146 2.09244 2.11303 2.07743 2.10383 2.08933 2.08992 1.81459 1.93820 1.86868 1.98354 1.91144 1.94024 1.89115 1.98783 2.02091 2.27410 2.22344 2.19766 1.86208 1.86866 2.13566 2.27878 2.15780 2.05213 2.07318 1.93240 1.93513 1.88190 1.90411 1.90498 1.90485 2.10477 2.08919 2.08814 2.08978 2.09645 2.09694 2.09046 2.09709 2.09562 2.09543 2.09138 2.09637 2.09721 2.09567 2.09027 2.09758 2.08843 2.09717 0.00082 -3.13819 -3.13644 0.00774 -3.13399 -0.00783 0.00327 3.12943 -2.13339 2.07615 -0.02792 1.00570 -1.06795 3.11116 -0.00631 3.12749 3.13780 -0.01158 -0.00598 -3.12196 -3.13981 0.02740 -3.09851 0.01699 0.01681 3.13231 -2.43418 0.70246 0.73410 -2.41245 -0.01584 3.14119 3.09988 -0.02628 -0.00618 2.13344 -2.02869 0.02173 -3.13263 -2.08774 1.04108 2.01394 -1.14043 -0.75792 2.43384 1.28065 -1.81078 -2.83654 0.35522 -0.01223 3.10399 -3.11912 0.02667 0.05243 -3.08498 0.01001 -3.11829 3.12119 -0.00711 3.11708 -0.01031 -0.02862 3.12717 1.04508 -1.07095 3.12794 -2.10996 2.05720 -0.02709 0.04712 -3.09856 3.13858 -0.00711 3.08986 -0.05600 -0.00204 3.13529 -3.13469 0.01063 0.00279 -3.13508 3.13974 -0.00496 0.00188 3.14037 -3.13685 -0.00420 0.00164 3.13429 0.00770 -3.12961 3.14038 0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001328 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.075865e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 15 15 16 17 17 18 19 21 21 22 22 22 27 27 28 28 30 30 32 32 34 34 36 2 3 9 4 5 10 11 12 6 14 7 18 8 9 13 16 19 27 38 17 18 21 19 20 22 23 24 25 26 28 36 29 30 31 32 33 34 35 36 37 1.0819 1.3937 1.3937 1.4996 1.3945 1.3621 1.3625 1.352 1.4015 1.0824 1.4069 1.468 1.0838 1.3913 1.0835 1.4571 1.5359 1.5048 1.0915 1.3457 1.4031 1.3234 1.4161 1.2449 1.4633 1.0098 1.091 1.0913 1.0876 1.3992 1.3963 1.0844 1.3926 1.0842 1.3971 1.0842 1.3942 1.0841 1.3958 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 16 16 16 19 19 27 15 16 16 18 6 6 17 15 15 18 17 17 22 21 21 21 24 24 25 15 15 28 27 27 29 28 28 31 30 30 33 32 32 35 27 27 34 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 15 15 15 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 30 30 30 32 32 32 34 34 34 36 36 36 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 18 18 8 9 9 7 13 13 19 27 38 27 38 38 17 18 21 21 17 19 19 18 20 20 22 23 23 24 25 26 25 26 26 28 36 36 29 30 30 31 32 32 33 34 34 35 36 36 34 37 37 120.6956 120.6346 118.6693 120.7666 121.2479 117.9854 112.2776 112.2412 113.2923 105.6218 106.4515 106.4095 120.3424 119.9491 119.707 118.1248 119.7346 122.1236 119.8875 121.0674 119.0285 120.5403 119.7099 119.7439 103.9683 111.0515 107.067 113.648 109.5167 111.1687 108.3551 113.8944 115.7896 130.2961 127.3946 125.9154 106.6896 107.0659 122.3644 130.5647 123.6319 117.5779 118.7858 110.7182 110.8754 107.8247 109.0973 109.1476 109.1399 120.5936 119.7024 119.6418 119.7348 120.1177 120.1471 119.7752 120.1545 120.07 120.0586 119.8275 120.1137 120.1617 120.0731 119.7632 120.1821 119.6588 120.1587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 18 18 5 5 7 7 6 6 8 8 19 27 38 16 16 27 27 38 38 16 16 19 19 38 38 15 15 16 16 21 21 16 16 18 18 6 6 17 17 17 17 17 23 23 23 15 15 36 36 15 15 28 28 27 27 29 29 28 28 31 31 30 30 33 33 32 32 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 27 27 27 27 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 34 34 34 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 18 18 18 18 9 9 9 9 16 16 16 19 19 19 19 19 19 27 27 27 27 27 27 17 17 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 22 22 28 28 28 28 36 36 36 36 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 18 7 18 8 9 8 9 17 19 17 19 2 13 2 13 17 17 17 18 20 18 20 18 20 28 36 28 36 28 36 18 21 6 19 6 19 22 23 22 23 15 20 15 20 24 25 26 24 25 26 29 30 29 30 34 37 34 37 31 32 31 32 33 34 33 34 35 36 35 36 27 37 27 0.0542 -179.8057 -179.6983 0.4418 -179.5636 -0.4483 0.1891 179.3043 -122.2817 118.9069 -1.6464 57.5827 -61.2287 178.218 -0.3614 179.1929 179.7749 -0.6708 -0.3419 -178.871 -179.8973 1.5736 -177.5319 0.9727 0.96 179.4646 -139.4648 40.2528 42.067 -138.2155 -0.9085 179.9766 177.6087 -1.5062 -0.3529 122.238 -116.2328 1.2444 -179.486 -119.6198 59.6498 115.3886 -65.3419 -43.4248 139.453 73.3766 -103.7457 -162.5215 20.3563 -0.7022 177.8442 -178.7098 1.529 3.0063 -176.7549 0.5655 -178.6616 178.8229 -0.4042 178.594 -0.5938 -1.6402 179.172 59.8644 -61.3749 179.2036 -120.9173 117.8434 -1.5781 2.7008 -177.5326 179.8248 -0.4086 177.0336 -3.2112 -0.1163 179.6389 -179.605 0.6101 0.1606 -179.6243 179.8931 -0.2846 0.1089 179.9312 -179.7286 -0.2406 0.0936 179.5816 0.441 -179.313 179.931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0374279319 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1933095999999 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1.395793 2.150805 0.000000 9.873211 8.838362 7.957491 8.631583 6.617778 6.208934 7.303478 7.330558 8.536581 8.680185 8.255827 9.948732 9.395009 6.070328 2.704069 3.936655 4.971655 4.911712 3.643736 3.649212 6.155777 6.570249 6.971237 6.344124 6.345223 7.654497 2.150531 3.398523 4.292626 3.873091 4.957262 3.400574 4.297118 2.155364 2.478858 1.084563 0.000000 8.255740 7.191469 6.348221 7.151957 4.954065 4.449278 5.587552 5.661748 6.852496 7.063334 7.113915 8.468035 7.733097 4.486453 1.091526 2.061063 2.956943 3.074034 2.161145 2.801922 4.096463 4.625563 4.880662 4.708668 4.334536 5.672556 2.154592 3.412215 3.753695 4.564356 5.516492 4.807044 5.871436 4.016081 4.694957 2.627711 2.380870 0.000000 C18H14F3NO2 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 0 319.1933095999999 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7995,.7472,1.7467;3.7964,.7301,1.3417;3.4546,-.1603,.3253;4.4679,-1.1161,-.23;2.1664,-.1894,-.2079;1.1794,.679,.2777;1.5269,1.565,1.3138;.7757,2.221,1.7382;2.8186,1.5949,1.8299;4.6369,-.9665,-1.5734;4.1039,-2.4164,-.0486;5.6922,-.9808,.3273;3.0629,2.2861,2.6277;1.9274,-.8806,-1.0059;-2.2716,-.1233,-1.1181;-2.2285,1.3316,-1.0521;-1.0234,1.6988,-.579;-.1789,.6199,-.2761;-.8877,-.5586,-.6138;-.5517,-1.7549,-.5388;-.8084,3.0022,-.5004;-1.7972,4.0111,-.8819;.095,3.3079,-.1684;-2.7038,3.9086,-.2837;-2.0548,3.923,-1.9387;-1.3599,4.9906,-.702;-3.411,-.668,-.2998;-3.6811,-.1564,.9742;-3.0922,.6692,1.3582;-4.7054,-.7023,1.7437;-4.914,-.2974,2.7276;-5.4591,-1.7711,1.2523;-6.255,-2.196,1.8534;-5.1873,-2.2869,-.0141;-5.7717,-3.1133,-.4026;-4.1682,-1.7335,-.7909;-3.963,-2.1264,-1.7807;-2.3778,-.3932,-2.1704; 0.4112972 0.1187875 0.1038840 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= 626 626 626 626 626 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= 612 RedAO= T EigKep= 1.19D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 6.04D-07 NBFU= 609 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= 626 626 626 626 626 MxSgAt= 38 MxSgA2= 38. 1 -1.64537290e+00 4.59850013e+00 5.61601920e-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 1 6 6 6 6 6 6 1 6 9 9 9 1 1 6 8 6 6 6 8 7 6 1 1 1 1 6 6 1 6 1 6 1 6 1 6 1 1 -0.001300271 -0.001699945 0.000062921 -0.005592144 0.001870565 -0.001867527 0.001282274 0.000907822 -0.000176627 0.008485562 0.012929018 -0.001508175 0.000765326 -0.005818237 0.002988903 0.001692730 0.000054911 0.000517955 0.002922548 0.005175554 -0.000326877 0.000896681 0.000256814 0.000378872 -0.000959951 0.004488013 -0.001556269 -0.002782379 -0.006626325 0.015482075 0.005176609 -0.014056633 -0.008999247 -0.014581729 0.003288797 -0.005072020 -0.000467423 0.001294069 -0.000547823 -0.000280202 -0.000698573 -0.000487932 0.004851105 -0.009493467 -0.002676122 0.011143418 0.006268707 0.009829120 -0.006099661 0.000690781 -0.001916450 -0.001976217 -0.001992691 -0.002497080 -0.000577502 0.010858582 0.008675232 -0.004193490 -0.016362840 -0.012233168 -0.005668351 0.005240658 0.001009736 0.003503000 0.005106251 0.004417660 -0.001387657 0.000130651 -0.000694391 0.001479407 -0.001114510 -0.001637389 0.000397764 -0.002184660 0.001004648 -0.001200788 0.001833414 0.000607228 0.000224155 -0.000622041 0.002116710 -0.002087735 0.004911893 0.000468813 -0.001447603 -0.000277953 0.001729831 0.001047296 0.004542157 -0.001934994 0.000415320 0.001378139 -0.000601304 0.003650672 0.000326696 -0.003860901 0.001046451 0.000096351 -0.001055505 0.002262112 -0.004151619 -0.001671883 0.000721099 -0.001301064 -0.000519360 0.000330449 -0.005232175 0.002021945 -0.000717814 -0.000695379 0.000573563 -0.000973059 0.000678268 -0.000044169 0.016362840 0.004779595 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1199.48004364926 -1199.48004508493 -0.000001435668 -1199.48004509077 -0.000000005837 -1199.48004509972 -0.000000008949 -1199.48004510100 -0.000000001282 -1199.48004510117 -0.000000000174 -1199.48004510108 0.000000000095 -1199.48004510106 0.000000000013 -1199.48004510 8 1.194872123885e+03 -6.783622079198e+03 2.402573359087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 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) PT57088.300S Wed Feb 8 21:43:01 2023 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 H C C C C C C H C F F F H H C O C C C O N C H H H H C C H C H C H C H C H H 0.170930 -0.721544 -0.238879 0.710241 -0.306673 0.944360 -0.681581 0.176419 -0.421632 -0.097002 -0.098018 -0.167072 0.169299 0.173718 -0.284839 -0.066390 -0.211357 0.890794 -0.264122 -0.520398 -0.302350 -0.264677 0.358895 0.190111 0.186289 0.181123 1.094936 -0.466512 0.176024 -0.676504 0.163492 -0.209503 0.163498 -0.271434 0.164742 -0.053851 0.158788 0.250681 -0.00000 -24.72302 -24.71836 -24.71805 -19.18638 -19.10243 -14.36316 -10.43652 -10.30326 -10.25643 -10.24649 -10.20735 -10.20426 -10.20401 -10.19344 -10.19053 -10.19016 -10.18678 -10.18509 -10.17990 -10.17960 -10.17862 -10.17842 -10.17813 -10.17741 -1.32428 -1.23871 -1.23328 -1.12016 -1.02815 -0.96392 -0.88417 -0.86789 -0.82238 -0.79174 -0.78787 -0.75739 -0.75335 -0.73255 -0.71328 -0.69897 -0.64260 -0.63874 -0.62302 -0.61275 -0.60358 -0.60324 -0.58972 -0.57723 -0.56945 -0.53157 -0.52932 -0.50932 -0.50093 -0.48857 -0.48358 -0.48208 -0.47666 -0.47099 -0.46315 -0.45806 -0.44567 -0.44518 -0.43934 -0.43550 -0.43185 -0.42527 -0.42366 -0.42263 -0.41686 -0.41191 -0.39812 -0.39512 -0.39134 -0.37800 -0.37154 -0.36705 -0.36238 -0.35420 -0.34784 -0.30402 -0.28695 -0.27504 -0.27083 -0.26372 -0.25138 -0.21988 -0.04208 -0.03431 -0.03068 -0.02551 -0.01782 0.00216 0.01301 0.01578 0.02190 0.03020 0.03159 0.03537 0.04155 0.04358 0.04874 0.05265 0.05379 0.05731 0.05965 0.06369 0.06605 0.06832 0.07641 0.07996 0.08616 0.08825 0.08847 0.09385 0.09696 0.10080 0.10562 0.10726 0.11238 0.11741 0.11907 0.12323 0.12666 0.12894 0.13069 0.13308 0.13625 0.14183 0.14535 0.14675 0.14940 0.15090 0.15452 0.15830 0.16194 0.16463 0.16846 0.17281 0.17386 0.17705 0.17857 0.18101 0.18501 0.18724 0.19453 0.19551 0.19628 0.20177 0.20590 0.20748 0.20991 0.21254 0.21530 0.21883 0.22032 0.22234 0.22397 0.22654 0.22702 0.22876 0.23328 0.23797 0.24154 0.24393 0.24399 0.24914 0.25067 0.25346 0.25729 0.25875 0.26030 0.26558 0.26842 0.27207 0.27309 0.27669 0.27829 0.28520 0.28634 0.28730 0.29406 0.29562 0.29798 0.30190 0.30529 0.31038 0.31365 0.31854 0.32066 0.32443 0.32771 0.32922 0.33280 0.33482 0.34266 0.34724 0.35021 0.35468 0.35537 0.35718 0.36287 0.37256 0.37651 0.37798 0.38569 0.38941 0.39247 0.39629 0.40083 0.41013 0.42025 0.42328 0.42525 0.42966 0.43745 0.44002 0.44686 0.46114 0.47084 0.47560 0.48177 0.48525 0.49379 0.50037 0.51025 0.51960 0.53084 0.53367 0.54199 0.54390 0.55041 0.55571 0.55647 0.56129 0.56795 0.57199 0.57487 0.58300 0.58478 0.59037 0.59605 0.60245 0.60615 0.61605 0.61953 0.62409 0.63308 0.64085 0.64283 0.65059 0.65748 0.66196 0.66841 0.67386 0.67664 0.68051 0.69121 0.69507 0.69842 0.70066 0.70626 0.70952 0.71219 0.71591 0.72088 0.73132 0.73417 0.74068 0.74306 0.75184 0.75288 0.76211 0.76435 0.76626 0.77068 0.78313 0.79387 0.80084 0.81860 0.82405 0.83322 0.83568 0.84148 0.85018 0.85180 0.85502 0.85716 0.86234 0.87377 0.88286 0.89339 0.90465 0.91185 0.91582 0.92321 0.93830 0.94127 0.94503 0.95259 0.96657 0.97278 0.97730 0.98488 0.99119 1.00621 1.01352 1.02693 1.03000 1.03522 1.03996 1.05143 1.06034 1.06794 1.07310 1.08681 1.08943 1.09676 1.10082 1.11435 1.13130 1.13636 1.14139 1.16200 1.16896 1.17883 1.20584 1.21543 1.21935 1.24573 1.27359 1.27765 1.29277 1.31408 1.32280 1.33551 1.33795 1.34277 1.35243 1.35633 1.39488 1.40239 1.40734 1.41322 1.41851 1.42317 1.43747 1.44974 1.46171 1.46704 1.47509 1.47751 1.48444 1.49129 1.49313 1.50562 1.50917 1.51516 1.52419 1.52703 1.53230 1.53760 1.55454 1.56121 1.56541 1.56942 1.57324 1.57685 1.58089 1.58760 1.59562 1.60391 1.61556 1.62821 1.64827 1.65238 1.65655 1.66437 1.67019 1.67699 1.68652 1.69485 1.71082 1.72392 1.74120 1.74995 1.75126 1.76147 1.76675 1.77926 1.78706 1.79033 1.79760 1.80062 1.80639 1.81561 1.82300 1.86038 1.86416 1.88294 1.88891 1.89990 1.90164 1.90663 1.91966 1.92564 1.92935 1.93727 1.94213 1.94800 1.95303 1.95859 1.96320 1.97689 1.98809 1.99822 2.00661 2.01763 2.03361 2.04355 2.04854 2.05495 2.06509 2.07938 2.08348 2.08834 2.09209 2.09377 2.11369 2.12528 2.13370 2.14209 2.16350 2.17392 2.20557 2.21181 2.24095 2.25329 2.27125 2.29016 2.32638 2.32691 2.35875 2.36925 2.38482 2.40176 2.40861 2.41568 2.42047 2.42586 2.44010 2.45620 2.48097 2.50384 2.51433 2.55551 2.56303 2.56687 2.60661 2.62955 2.63871 2.64302 2.65910 2.66733 2.67638 2.68228 2.68641 2.70667 2.71112 2.71517 2.73175 2.73971 2.75549 2.76519 2.76690 2.77360 2.78427 2.79224 2.80299 2.80850 2.81356 2.81767 2.81787 2.83412 2.83768 2.84453 2.85290 2.86871 2.87092 2.87756 2.89888 2.90571 2.90889 2.93522 2.93706 2.93960 2.96302 2.96840 2.98510 2.99754 3.00330 3.01180 3.03955 3.05624 3.08116 3.08852 3.10191 3.10574 3.13065 3.14302 3.18318 3.19972 3.21386 3.22886 3.27471 3.30529 3.34105 3.35299 3.36404 3.37255 3.38953 3.39436 3.44781 3.47990 3.50414 3.51282 3.52746 3.54709 3.57905 3.60093 3.63944 3.67293 3.70543 3.70871 3.73073 3.74007 3.74378 3.75648 3.76278 3.76446 3.77618 3.78744 3.82127 3.84786 3.89586 3.92580 3.95319 3.96437 3.98512 4.00429 4.02775 4.03736 4.04666 4.10522 4.12532 4.15105 4.15514 4.15962 4.17955 4.18250 4.20983 4.33373 4.36055 4.48437 4.71708 4.82067 4.84380 4.84998 4.88964 4.92613 5.02740 5.08948 5.11962 5.27242 5.44278 5.77790 5.80736 6.30888 6.34081 6.35483 6.37074 6.38273 6.43945 6.48673 6.69752 6.74804 23.51212 23.61035 23.64110 23.77964 23.83410 23.93870 23.94098 23.95330 23.96177 23.96365 23.97248 24.05070 24.07840 24.08239 24.09630 24.09993 24.17633 24.19219 35.66677 49.94859 50.05478 66.73874 66.76766 66.82514 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 H C C C C C C H C F F F H H C O C C C O N C H H H H C C H C H C H C H C H H 0.173920 -0.741118 -0.235469 0.746446 -0.194656 1.004209 -0.691486 0.180684 -0.491240 -0.109149 -0.105170 -0.166451 0.172004 0.178730 -0.356057 -0.065159 -0.320679 0.950716 -0.239899 -0.543179 -0.337835 -0.278825 0.360354 0.193641 0.186651 0.185048 1.180775 -0.451787 0.180043 -0.735950 0.166065 -0.163257 0.166576 -0.350018 0.167476 -0.017887 0.158054 0.243877 -0.00000 -1.84100424e+00 4.79474207e+00 5.08464724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6794 12.1870 1.2924 13.1183 -141.7875 -120.8807 -128.7168 10.3695 6.8317 3.0646 -11.3258 9.5810 1.7448 10.3695 6.8317 3.0646 -45.0181 120.7188 -11.3817 -18.9522 0.4819 48.8977 5.0076 5.3697 -10.1383 6.5857 -9648.7512 -2046.7377 -892.6575 343.3878 -32.6995 -186.8634 -28.9478 -6.1635 31.8008 -1864.3176 -1593.4624 -529.1178 32.9616 50.5153 -6.1218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1199.4800451 8.0E-9 3.583E-6 -6.7930585,5.6986719,1.0943865,-10.391327,-0.4257969,2.0048772 C01 [X(C18H14F3N1O2)] 1.4975815 4.3471528 2.3445462 -0.000000089 0.000004015 0.000002088 -0.000002490 0.000001832 0.000005395 0.000005656 0.000006629 -0.000000006 -0.000012133 -0.000003474 -0.000001429 -0.000004107 -0.000000056 -0.000000746 0.000004150 0.000003000 0.000000794 0.000001656 0.000001617 0.000001221 0.000001850 0.000001495 0.000001573 0.000000663 0.000002966 0.000001700 -0.000001975 0.000005324 0.000003888 -0.000000956 0.000004691 0.000004462 0.000005523 0.000004150 0.000003954 0.000001401 0.000002827 0.000001623 -0.000000854 0.000001404 0.000000755 -0.000002189 0.000002368 0.000001590 -0.000002412 -0.000002931 -0.000003301 0.000008697 0.000000234 -0.000008330 -0.000004991 0.000002259 0.000002423 0.000002009 -0.000001881 -0.000001046 -0.000002478 -0.000001146 -0.000000525 -0.000003279 -0.000006095 0.000017136 0.000000662 0.000002433 -0.000007429 0.000003375 0.000003648 -0.000003673 0.000004117 -0.000002157 -0.000000491 0.000002967 -0.000000610 0.000000398 0.000004686 0.000000828 0.000000056 0.000000458 -0.000006082 -0.000002565 -0.000000949 -0.000001157 -0.000001246 0.000001440 -0.000000547 -0.000000766 -0.000001935 -0.000001858 -0.000003300 0.000000016 -0.000002705 -0.000001874 0.000000549 -0.000003503 -0.000002016 -0.000001612 -0.000004084 -0.000002751 -0.000001540 -0.000003129 -0.000003195 -0.000002262 -0.000003829 -0.000002208 -0.000001071 -0.000001297 0.000000279 -0.000002078 -0.000002396 -0.000002191 -0.000000476 -0.000002784 -0.000000249 319.1933095999999 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8578,1.2896,-.9558;-3.8361,1.1258,-.6399;-3.3851,-.155,-.326;-4.3041,-1.3363,-.4195;-2.0718,-.3787,.0861;-1.1696,.6892,.1863;-1.627,1.9773,-.1463;-.943,2.8175,-.1176;-2.943,2.1914,-.5439;-4.4126,-2.0011,.7644;-3.8665,-2.26,-1.3204;-5.5618,-1.007,-.7904;-3.2726,3.1926,-.7949;-1.7474,-1.3803,.3373;2.3939,-.4807,.8455;2.2532,.7378,1.632;1.0039,1.2088,1.4637;.2166,.4351,.5976;1.0168,-.6595,.1893;.7556,-1.6179,-.5611;.7011,2.297,2.1533;1.6409,2.9806,3.0425;-.2362,2.6619,2.0632;2.52,3.3163,2.4904;1.9582,2.3225,3.8531;1.1323,3.845,3.4633;3.5222,-.3589,-.1427;3.6921,.8125,-.8887;3.0318,1.6565,-.7226;4.7083,.8957,-1.8372;4.839,1.8084,-2.4076;5.5542,-.1943,-2.0569;6.3437,-.1285,-2.797;5.3825,-1.365,-1.3195;6.0385,-2.2126,-1.4825;4.3713,-1.4458,-.3608;4.2435,-2.3519,.2214;2.5717,-1.2968,1.5482; Gaussian 16 GINC-PIMPOLLAR MLEIFERM Optimization CONF6 water EM64L-G16RevC.01 108 C1[X(C18H14F3NO2)] 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 0 319.1933095999999 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8578,1.2896,-.9558;-3.8361,1.1258,-.6399;-3.3851,-.155,-.326;-4.3041,-1.3362,-.4195;-2.0718,-.3787,.0861;-1.1696,.6892,.1863;-1.627,1.9773,-.1463;-.943,2.8175,-.1176;-2.943,2.1914,-.5439;-4.4126,-2.0011,.7644;-3.8665,-2.26,-1.3204;-5.5618,-1.007,-.7904;-3.2726,3.1926,-.7949;-1.7474,-1.3803,.3373;2.3939,-.4807,.8455;2.2532,.7378,1.632;1.0039,1.2088,1.4637;.2166,.4351,.5976;1.0168,-.6595,.1893;.7556,-1.6179,-.5611;.7011,2.297,2.1533;1.6409,2.9806,3.0425;-.2362,2.6619,2.0632;2.52,3.3163,2.4904;1.9582,2.3225,3.8531;1.1323,3.845,3.4633;3.5222,-.3589,-.1427;3.6921,.8125,-.8887;3.0318,1.6565,-.7226;4.7083,.8957,-1.8372;4.839,1.8084,-2.4076;5.5542,-.1943,-2.0569;6.3437,-.1285,-2.797;5.3825,-1.365,-1.3195;6.0385,-2.2126,-1.4825;4.3713,-1.4458,-.3608;4.2435,-2.3519,.2214;2.5717,-1.2968,1.5482; Optimization CONF6 water 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 16 12 12 12 16 14 12 1 1 1 1 12 12 1 12 1 12 1 12 1 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 0 1 1 1 1 0 0 1 0 1 0 1 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/flurtamone/gaussian/water/CONF6/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 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 15 15 15 15 16 17 17 18 19 21 21 22 22 22 27 27 28 28 30 30 32 32 34 34 36 2 3 9 4 5 10 11 12 6 14 7 18 8 9 13 16 19 27 38 17 18 21 19 20 22 23 24 25 26 28 36 29 30 31 32 33 34 35 36 37 1.0819 1.3937 1.3937 1.4996 1.3945 1.3621 1.3625 1.352 1.4015 1.0824 1.4069 1.468 1.0838 1.3913 1.0835 1.4571 1.5359 1.5048 1.0915 1.3457 1.4031 1.3234 1.4161 1.2449 1.4633 1.0098 1.091 1.0913 1.0876 1.3992 1.3963 1.0844 1.3926 1.0842 1.3971 1.0842 1.3942 1.0841 1.3958 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 1 1 3 2 2 4 3 3 3 10 10 11 3 3 6 5 5 7 6 6 8 2 2 7 16 16 16 19 19 27 15 16 16 18 6 6 17 15 15 18 17 17 22 21 21 21 24 24 25 15 15 28 27 27 29 28 28 31 30 30 33 32 32 35 27 27 34 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 15 15 15 15 15 15 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 22 22 22 27 27 27 28 28 28 30 30 30 32 32 32 34 34 34 36 36 36 3 9 9 4 5 5 10 11 12 11 12 12 6 14 14 7 18 18 8 9 9 7 13 13 19 27 38 27 38 38 17 18 21 21 17 19 19 18 20 20 22 23 23 24 25 26 25 26 26 28 36 36 29 30 30 31 32 32 33 34 34 35 36 36 34 37 37 120.6956 120.6346 118.6693 120.7666 121.2479 117.9854 112.2776 112.2412 113.2923 105.6218 106.4515 106.4095 120.3424 119.9491 119.707 118.1248 119.7346 122.1236 119.8875 121.0674 119.0285 120.5403 119.7099 119.7439 103.9683 111.0515 107.067 113.648 109.5167 111.1687 108.3551 113.8944 115.7896 130.2961 127.3946 125.9154 106.6896 107.0659 122.3644 130.5647 123.6319 117.5779 118.7858 110.7182 110.8754 107.8247 109.0973 109.1476 109.1399 120.5936 119.7024 119.6418 119.7348 120.1177 120.1471 119.7752 120.1545 120.07 120.0586 119.8275 120.1137 120.1617 120.0731 119.7632 120.1821 119.6588 120.1587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 14 14 5 5 18 18 5 5 7 7 6 6 8 8 19 27 38 16 16 27 27 38 38 16 16 19 19 38 38 15 15 16 16 21 21 16 16 18 18 6 6 17 17 17 17 17 23 23 23 15 15 36 36 15 15 28 28 27 27 29 29 28 28 31 31 30 30 33 33 32 32 35 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 27 27 27 27 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 34 34 34 34 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 18 18 18 18 9 9 9 9 16 16 16 19 19 19 19 19 19 27 27 27 27 27 27 17 17 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 22 22 28 28 28 28 36 36 36 36 30 30 30 30 32 32 32 32 34 34 34 34 36 36 36 36 4 5 4 5 7 13 7 13 10 11 12 10 11 12 6 14 6 14 7 18 7 18 8 9 8 9 17 19 17 19 2 13 2 13 17 17 17 18 20 18 20 18 20 28 36 28 36 28 36 18 21 6 19 6 19 22 23 22 23 15 20 15 20 24 25 26 24 25 26 29 30 29 30 34 37 34 37 31 32 31 32 33 34 33 34 35 36 35 36 27 37 27 37 0.0542 -179.8057 -179.6983 0.4418 -179.5636 -0.4483 0.1891 179.3043 -122.2817 118.9069 -1.6464 57.5827 -61.2287 178.218 -0.3614 179.1929 179.7749 -0.6708 -0.3419 -178.871 -179.8973 1.5736 -177.5319 0.9727 0.96 179.4646 -139.4648 40.2528 42.067 -138.2155 -0.9085 179.9766 177.6087 -1.5062 -0.3529 122.238 -116.2328 1.2444 -179.486 -119.6198 59.6498 115.3886 -65.3419 -43.4248 139.453 73.3766 -103.7457 -162.5215 20.3563 -0.7022 177.8442 -178.7098 1.529 3.0063 -176.7549 0.5655 -178.6616 178.8229 -0.4042 178.594 -0.5938 -1.6402 179.172 59.8644 -61.3749 179.2036 -120.9173 117.8434 -1.5781 2.7008 -177.5326 179.8248 -0.4086 177.0336 -3.2112 -0.1163 179.6389 -179.605 0.6101 0.1606 -179.6243 179.8931 -0.2846 0.1089 179.9312 -179.7286 -0.2406 0.0936 179.5816 0.441 -179.313 179.931 0.1771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00040 0.00064 0.00319 0.00663 0.00766 0.01028 0.01395 0.01530 0.01542 0.01591 0.01698 0.01709 0.01747 0.01913 0.01965 0.02008 0.02267 0.02330 0.02475 0.02481 0.02605 0.02657 0.02728 0.02863 0.02884 0.02895 0.03069 0.03666 0.04940 0.05962 0.06021 0.06402 0.07473 0.10729 0.11066 0.11176 0.11400 0.11937 0.11960 0.12035 0.12122 0.12160 0.12398 0.12475 0.12861 0.12890 0.12905 0.16451 0.16846 0.17277 0.17934 0.18576 0.18789 0.18931 0.19058 0.19226 0.19364 0.19394 0.19778 0.20157 0.20493 0.21288 0.22255 0.23264 0.23599 0.24019 0.25132 0.26349 0.26981 0.28688 0.29963 0.30720 0.32034 0.32631 0.33329 0.33595 0.33650 0.34164 0.34937 0.35454 0.35625 0.35682 0.35710 0.35802 0.35871 0.35949 0.35989 0.36159 0.36367 0.36676 0.38417 0.39265 0.40861 0.41047 0.41859 0.42253 0.43672 0.45893 0.46145 0.46305 0.46593 0.46631 0.49944 0.50167 0.50271 0.58499 0.66368 Angle between quadratic step and forces= 70.66 degrees. 1 2 3 0.00133728 0.00000254 0.00000000 0.00000240 0.00000005 0.00000005 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 R40 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 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.04446 2.63373 2.63370 2.83379 2.63523 2.57407 2.57470 2.55483 2.64849 2.04544 2.65857 2.77420 2.04813 2.62914 2.04754 2.75343 2.90242 2.84372 2.06269 2.54301 2.65145 2.50090 2.67597 2.35255 2.76517 1.90829 2.06173 2.06218 2.05527 2.64406 2.63869 2.04922 2.63158 2.04882 2.64007 2.04875 2.63471 2.04872 2.63767 2.04953 2.10654 2.10547 2.07117 2.10777 2.11618 2.05923 1.95961 1.95898 1.97732 1.84345 1.85793 1.85720 2.10037 2.09351 2.08928 2.06167 2.08976 2.13146 2.09243 2.11302 2.07744 2.10383 2.08933 2.08993 1.81459 1.93821 1.86867 1.98353 1.91143 1.94026 1.89115 1.98783 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2.06173 2.06218 2.05528 2.64407 2.63868 2.04922 2.63158 2.04882 2.64008 2.04875 2.63471 2.04872 2.63767 2.04953 2.10655 2.10547 2.07115 2.10784 2.11618 2.05916 1.95955 1.95900 1.97732 1.84343 1.85788 1.85731 2.10039 2.09347 2.08930 2.06165 2.08974 2.13150 2.09244 2.11302 2.07743 2.10384 2.08933 2.08992 1.81459 1.93821 1.86867 1.98361 1.91137 1.94024 1.89116 1.98783 2.02091 2.27409 2.22344 2.19766 1.86208 1.86865 2.13566 2.27878 2.15779 2.05214 2.07320 1.93242 1.93512 1.88191 1.90409 1.90499 1.90483 2.10475 2.08921 2.08814 2.08976 2.09645 2.09697 2.09047 2.09709 2.09561 2.09542 2.09138 2.09638 2.09722 2.09567 2.09026 2.09758 2.08844 2.09716 0.00024 -3.13814 -3.13692 0.00789 -3.13402 -0.00785 0.00314 3.12931 -2.12920 2.08040 -0.02382 1.00929 -1.06431 3.11467 -0.00636 3.12743 3.13835 -0.01104 -0.00605 -3.12208 -3.13986 0.02730 -3.09842 0.01708 0.01695 3.13246 -2.43400 0.70242 0.73422 -2.41254 -0.01584 3.14118 3.09989 -0.02628 -0.00600 2.13371 -2.02842 0.02156 -3.13272 -2.08795 1.04095 2.01373 -1.14055 -0.75791 2.43383 1.28071 -1.81074 -2.83652 0.35522 -0.01237 3.10373 -3.11927 0.02669 0.05242 -3.08480 0.01085 -3.11900 3.12188 -0.00797 3.11735 -0.01014 -0.02853 3.12717 1.04417 -1.07184 3.12707 -2.10930 2.05787 -0.02640 0.04711 -3.09859 3.13858 -0.00712 3.08989 -0.05597 -0.00204 3.13529 -3.13469 0.01063 0.00278 -3.13509 3.13974 -0.00495 0.00188 3.14038 -3.13685 -0.00421 0.00164 3.13428 0.00770 -3.12960 3.14038 0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.008535 0.001337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.741398e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 636 A 612 A 612 976 636 86 86 1986.7200239980 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 -0.0371764791 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.081881 0.000000 2.156922 1.393709 0.000000 2.736628 2.515825 1.499577 0.000000 3.410361 2.429703 1.394505 2.481113 0.000000 3.907424 2.825548 2.425597 3.780818 1.401519 0.000000 3.400896 2.418399 2.769417 4.268602 2.408819 1.406853 0.000000 4.285200 3.391862 3.852646 5.351806 3.395743 2.161826 1.083822 0.000000 2.156270 1.393696 2.397617 3.783198 2.785912 2.436193 1.391280 2.138628 0.000000 3.739776 3.475943 2.377575 1.362141 2.927738 4.253085 4.941287 6.002914 4.631289 0.000000 3.703400 3.453663 2.377341 1.362474 2.956166 4.270997 4.934453 5.981211 4.612061 2.170550 0.000000 2.407781 2.747692 2.383245 1.351959 3.652883 4.808626 4.980328 6.034346 4.141158 2.174004 2.173675 0.000000 2.482009 2.147837 3.382146 4.659991 3.869382 3.413602 2.146028 2.454890 1.083510 5.541278 5.510003 4.783060 0.000000 4.298242 3.405619 2.150192 2.666712 1.082401 2.153926 3.394400 4.298320 3.868230 2.769608 2.830635 3.995087 4.951724 0.000000 7.678909 6.603044 5.905508 6.869888 4.530924 3.808069 4.815953 4.789602 6.128048 6.974671 6.859300 8.139201 6.949318 4.268258 0.000000 7.587276 6.510849 6.034929 7.176895 4.726638 3.715823 4.444611 4.195414 5.817861 7.258518 7.426558 8.365769 6.515337 4.708186 1.457055 0.000000 6.341903 5.278023 4.932138 6.180506 3.725254 2.574030 3.178723 2.979681 4.535828 6.334887 6.595831 7.286936 5.227293 3.942343 2.273506 1.345702 0.000000 5.375189 4.293353 3.764731 4.960717 2.482010 1.468044 2.516118 2.744454 3.790876 5.233720 5.254907 6.115243 4.660188 2.687129 2.375027 2.304161 1.403087 0.000000 6.294545 5.236960 4.460571 5.398208 3.103045 2.568900 3.749069 4.003068 4.934110 5.622152 5.356090 6.660249 5.848629 2.860489 1.535893 2.358465 2.261655 1.416063 0.000000 6.333992 5.349563 4.397798 5.069514 3.154161 3.096368 4.332969 4.770155 5.309483 5.349180 4.727891 6.351031 6.278681 2.669986 2.440461 3.549866 3.485970 2.418239 1.244917 0.000000 6.448480 5.455289 5.371800 6.698673 4.372806 3.154955 3.287949 2.851503 4.534943 6.822959 7.327791 7.668531 5.028330 4.776597 3.505960 2.260974 1.323419 2.474249 3.563480 4.764232 0.000000 7.815294 6.855506 6.814628 8.121815 5.814535 4.615976 4.674849 4.085249 5.873429 8.164066 8.765315 9.081377 6.237985 6.149503 4.168294 2.719361 2.457167 3.806050 4.667025 5.909009 1.463263 0.000000 5.688323 4.756677 4.853733 6.220701 4.064884 2.878478 2.699070 2.297789 3.787530 6.393194 6.989522 7.068700 4.203579 4.647792 4.275051 3.175699 2.002143 2.704031 4.014164 5.117372 1.009822 2.141015 0.000000 8.391415 7.416016 7.406220 8.756855 6.365371 5.081710 5.093424 4.363804 6.349546 8.905893 9.295463 9.735032 6.660500 6.701128 4.139954 2.730784 2.791830 4.146098 4.833463 6.063971 2.112111 1.091018 2.864832 0.000000 8.405319 7.429173 7.221687 8.417685 6.142192 5.088767 5.382153 4.942469 6.585749 8.295777 9.038314 9.444448 7.051324 6.308932 4.134402 2.744395 2.803579 4.146508 4.816846 6.038057 2.114232 1.091258 2.852001 1.777700 0.000000 7.870224 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8.300059 9.392300 7.161924 6.219903 6.645770 6.211884 7.867270 9.917180 9.151721 10.497251 8.370021 7.182311 3.801078 4.253021 4.971627 5.129952 4.489192 4.854950 5.826350 6.129280 6.540739 5.420058 6.479112 7.041463 2.419160 1.392570 2.152208 0.000000 9.818636 8.879664 8.707697 9.871074 7.665595 6.639629 6.852191 6.300318 8.011221 10.495994 9.670622 10.895862 8.385422 7.815622 4.669225 4.914416 5.482250 5.681952 5.238709 5.641213 6.177696 6.427016 6.817257 5.625216 6.910897 7.235732 3.400172 2.148081 2.475591 1.084188 0.000000 10.574675 9.587896 9.105381 10.058369 7.923504 7.142937 7.741867 7.419207 8.954459 10.514761 9.672622 11.217405 9.538110 7.775119 4.300423 5.037215 5.921890 5.994382 5.084261 5.224016 6.890975 7.169267 7.659102 6.496877 7.361652 8.145065 2.796469 2.417775 3.401220 1.397066 2.155259 0.000000 11.440052 10.481150 10.037722 10.976656 8.899184 8.125156 8.659884 8.303811 9.833644 11.484229 10.534380 12.105377 10.368751 8.766843 5.384515 6.090872 6.961003 7.027274 6.129914 6.200355 7.888467 8.116823 8.643079 7.378640 8.334492 9.063034 3.880616 3.399682 4.296272 2.155108 2.483342 1.084151 0.000000 10.585015 9.573304 8.906250 9.728338 7.649489 7.029695 7.853735 7.677836 9.086414 10.034436 9.292216 10.962931 9.795779 7.319894 3.794870 4.788080 5.791644 5.796738 4.672611 4.695427 6.883802 7.204970 7.696000 6.680178 7.216621 8.251301 2.420268 2.790086 3.874482 2.415227 3.398507 1.394227 2.153136 0.000000 11.457436 10.457685 9.714717 10.433981 8.461741 7.947450 8.837531 8.712400 10.047074 10.691979 9.906514 11.683353 10.788231 8.039003 4.658589 5.721329 6.762685 6.725477 5.515849 5.395547 7.876814 8.172183 8.700853 7.663772 8.104619 9.231828 3.400435 3.874212 4.958607 3.399517 4.296856 2.153631 2.482880 1.084134 0.000000 9.644264 8.605331 7.863086 8.676243 6.546083 5.963070 6.909658 6.817311 8.170733 8.872977 8.333362 9.952040 8.951622 6.158724 2.509300 3.636690 4.659949 4.660206 3.489003 3.625282 5.813759 6.215373 6.631564 5.851052 6.146544 7.287489 1.396333 2.416603 3.398433 2.788560 3.872742 2.417118 3.400151 1.395793 2.150805 0.000000 9.873211 8.838362 7.957491 8.631583 6.617778 6.208934 7.303478 7.330558 8.536581 8.680185 8.255827 9.948732 9.395009 6.070328 2.704069 3.936655 4.971655 4.911712 3.643736 3.649212 6.155777 6.570249 6.971237 6.344124 6.345223 7.654497 2.150531 3.398523 4.292626 3.873091 4.957262 3.400574 4.297118 2.155364 2.478858 1.084563 0.000000 8.255740 7.191469 6.348221 7.151957 4.954065 4.449278 5.587552 5.661748 6.852496 7.063334 7.113915 8.468035 7.733097 4.486453 1.091526 2.061063 2.956943 3.074034 2.161145 2.801922 4.096463 4.625563 4.880662 4.708668 4.334536 5.672556 2.154592 3.412215 3.753695 4.564356 5.516492 4.807044 5.871436 4.016081 4.694957 2.627711 2.380870 0.000000 C18H14F3NO2 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 0 319.1933095999999 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7995,.7472,1.7467;3.7964,.7301,1.3417;3.4546,-.1603,.3253;4.4679,-1.1161,-.23;2.1664,-.1894,-.2079;1.1794,.679,.2777;1.5269,1.565,1.3138;.7757,2.221,1.7382;2.8186,1.5949,1.8299;4.6369,-.9665,-1.5734;4.1039,-2.4164,-.0486;5.6922,-.9808,.3273;3.0629,2.2861,2.6277;1.9274,-.8806,-1.0059;-2.2716,-.1233,-1.1181;-2.2285,1.3316,-1.0521;-1.0234,1.6988,-.579;-.1789,.6199,-.2761;-.8877,-.5586,-.6138;-.5517,-1.7549,-.5388;-.8084,3.0022,-.5004;-1.7972,4.0111,-.8819;.095,3.3079,-.1684;-2.7038,3.9086,-.2837;-2.0548,3.923,-1.9387;-1.3599,4.9906,-.702;-3.411,-.668,-.2998;-3.6811,-.1564,.9742;-3.0922,.6692,1.3582;-4.7054,-.7023,1.7437;-4.914,-.2974,2.7276;-5.4591,-1.7711,1.2523;-6.255,-2.196,1.8534;-5.1873,-2.2869,-.0141;-5.7717,-3.1133,-.4026;-4.1682,-1.7335,-.7909;-3.963,-2.1264,-1.7807;-2.3778,-.3932,-2.1704; 0.4112972 0.1187875 0.1038840 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= 612 RedAO= T EigKep= 1.19D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 6.04D-07 NBFU= 609 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= 626 626 626 626 626 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1199.48004510108 -1199.48004510 1 1.194872123437e+03 -6.783622083672e+03 2.402573364010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 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= 78.3553, EpsInf= 1.7778) 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. 11787 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 760000000 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= 4.50D-14 1.00D-09 XBig12= 2.89D+02 6.47D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.50D-14 1.00D-09 XBig12= 5.74D+01 1.15D+00. 114 vectors produced by pass 2 Test12= 4.50D-14 1.00D-09 XBig12= 6.78D-01 7.93D-02. 114 vectors produced by pass 3 Test12= 4.50D-14 1.00D-09 XBig12= 3.24D-03 6.54D-03. 114 vectors produced by pass 4 Test12= 4.50D-14 1.00D-09 XBig12= 8.91D-06 2.26D-04. 111 vectors produced by pass 5 Test12= 4.50D-14 1.00D-09 XBig12= 1.87D-08 8.02D-06. 47 vectors produced by pass 6 Test12= 4.50D-14 1.00D-09 XBig12= 2.88D-11 3.93D-07. 4 vectors produced by pass 7 Test12= 4.50D-14 1.00D-09 XBig12= 3.96D-14 2.01D-08. 1 vectors produced by pass 8 Test12= 4.50D-14 1.00D-09 XBig12= 6.43D-17 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 733 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.289 18.414 356.964 14.017 40.572 282.131 368.692 16.478 380.145 12.118 49.453 305.139 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34900.300S Wed Feb 8 22:56:15 2023 -24.72302 -24.71836 -24.71805 -19.18638 -19.10243 -14.36316 -10.43652 -10.30326 -10.25643 -10.24649 -10.20735 -10.20426 -10.20401 -10.19344 -10.19053 -10.19016 -10.18678 -10.18509 -10.17990 -10.17960 -10.17862 -10.17842 -10.17813 -10.17741 -1.32428 -1.23871 -1.23328 -1.12016 -1.02815 -0.96392 -0.88417 -0.86789 -0.82238 -0.79174 -0.78787 -0.75739 -0.75335 -0.73255 -0.71328 -0.69897 -0.64260 -0.63874 -0.62302 -0.61275 -0.60358 -0.60324 -0.58972 -0.57723 -0.56945 -0.53157 -0.52932 -0.50932 -0.50093 -0.48857 -0.48358 -0.48208 -0.47666 -0.47099 -0.46315 -0.45806 -0.44567 -0.44518 -0.43934 -0.43550 -0.43185 -0.42527 -0.42366 -0.42263 -0.41686 -0.41191 -0.39812 -0.39512 -0.39134 -0.37800 -0.37154 -0.36705 -0.36238 -0.35420 -0.34784 -0.30402 -0.28695 -0.27504 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2.56687 2.60661 2.62955 2.63871 2.64302 2.65910 2.66733 2.67638 2.68228 2.68641 2.70667 2.71112 2.71517 2.73175 2.73971 2.75549 2.76519 2.76690 2.77360 2.78427 2.79224 2.80299 2.80850 2.81356 2.81767 2.81787 2.83412 2.83768 2.84453 2.85290 2.86871 2.87092 2.87756 2.89888 2.90571 2.90889 2.93522 2.93706 2.93960 2.96302 2.96840 2.98510 2.99754 3.00330 3.01180 3.03955 3.05624 3.08116 3.08852 3.10191 3.10574 3.13065 3.14302 3.18318 3.19972 3.21386 3.22886 3.27471 3.30529 3.34105 3.35299 3.36404 3.37255 3.38953 3.39436 3.44781 3.47990 3.50414 3.51282 3.52746 3.54709 3.57905 3.60093 3.63944 3.67293 3.70543 3.70871 3.73073 3.74007 3.74378 3.75648 3.76278 3.76446 3.77618 3.78744 3.82127 3.84786 3.89586 3.92580 3.95319 3.96437 3.98512 4.00429 4.02775 4.03736 4.04666 4.10522 4.12532 4.15105 4.15514 4.15962 4.17955 4.18250 4.20983 4.33373 4.36055 4.48437 4.71708 4.82067 4.84380 4.84998 4.88964 4.92613 5.02740 5.08948 5.11962 5.27242 5.44278 5.77790 5.80736 6.30888 6.34081 6.35483 6.37074 6.38273 6.43945 6.48673 6.69752 6.74804 23.51212 23.61035 23.64110 23.77964 23.83410 23.93870 23.94098 23.95330 23.96177 23.96365 23.97248 24.05070 24.07840 24.08239 24.09630 24.09993 24.17633 24.19219 35.66677 49.94859 50.05478 66.73874 66.76766 66.82514 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 H C C C C C C H C F F F H H C O C C C O N C H H H H C C H C H C H C H C H H 0.173920 -0.741118 -0.235469 0.746446 -0.194656 1.004209 -0.691486 0.180684 -0.491240 -0.109149 -0.105170 -0.166451 0.172004 0.178730 -0.356057 -0.065159 -0.320678 0.950716 -0.239899 -0.543179 -0.337835 -0.278825 0.360354 0.193641 0.186651 0.185048 1.180775 -0.451787 0.180043 -0.735950 0.166065 -0.163257 0.166576 -0.350018 0.167476 -0.017887 0.158054 0.243877 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 15 16 17 18 19 20 21 22 27 28 30 32 34 36 C C C C C C C F F F C O C C C O N C C C C C C C -0.567197 -0.235469 0.746446 -0.015926 1.004209 -0.510802 -0.319235 -0.109149 -0.105170 -0.166451 -0.112180 -0.065159 -0.320678 0.950716 -0.239899 -0.543179 0.022519 0.286515 1.180775 -0.271744 -0.569885 0.003319 -0.182542 0.140166 0.00000 -1.84100443e+00 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1.745 1.657 17 0.680 1.709 1.529 18 0.711 1.621 1.273 19 0.717 1.604 1.232 20 0.734 1.556 1.125 21 0.746 1.524 1.060 22 0.776 1.444 0.919 23 0.787 1.416 0.875 24 0.810 1.358 0.792 25 0.820 1.334 0.760 26 0.832 1.306 0.724 27 0.862 1.234 0.640 28 0.868 1.221 0.627 29 0.916 1.117 0.523 30 0.928 1.092 0.501 31 0.970 1.010 0.432 0.555183e+25 24.744436 56.976170 0.190719e+10 9.280394 21.368898 0.100000e+01 0.000000 0.000000 0.238952e+09 8.378311 19.291775 0.121823e+08 7.085730 16.315497 Optimization CONF6 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6794 12.1870 1.2924 13.1183 -141.7875 -120.8807 -128.7168 10.3695 6.8317 3.0646 -11.3258 9.5810 1.7448 10.3695 6.8317 3.0646 -45.0181 120.7188 -11.3817 -18.9522 0.4819 48.8977 5.0076 5.3697 -10.1383 6.5857 -9648.7514 -2046.7377 -892.6575 343.3877 -32.6995 -186.8634 -28.9478 -6.1635 31.8008 -1864.3176 -1593.4624 -529.1179 32.9616 50.5153 -6.1218 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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) 0 1-A -1199.4800451 6.215E-9 3.583E-6 0.2843327 0.3051371 -1199.174908 -1199.1739639 -1199.2495084 -6.7930628,5.6986737,1.0943891,-10.3913246,-0.4257971,2.0048761 C01 [X(C18H14F3N1O2)] 1.4975817 4.347153 2.3445465 -0.0075579 0.0247281 -0.0627542 0.0136827 0.1299564 0.0149331 -0.0624887 0.0127023 0.1812797 -0.1834975 -0.0168732 -0.0026299 0.1571372 -0.0719814 0.0291166 -0.035412 -0.0086355 -0.1334798 -0.1608334 -0.2935875 0.0609884 -0.2762376 -0.2193447 -0.0668721 0.0106629 -0.0647661 -0.2088067 2.4291371 0.2355241 0.0227752 0.4940281 2.5498655 0.0767266 0.0026957 0.0162221 2.2047344 -0.315312 0.1630769 -0.0690519 -0.2234498 0.0568707 -0.0834049 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AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8578,1.2896,-.9558;-3.8361,1.1258,-.6399;-3.3851,-.155,-.326;-4.3041,-1.3363,-.4195;-2.0718,-.3787,.0861;-1.1696,.6892,.1863;-1.627,1.9773,-.1463;-.943,2.8175,-.1176;-2.943,2.1914,-.5439;-4.4126,-2.0011,.7644;-3.8665,-2.26,-1.3204;-5.5618,-1.007,-.7904;-3.2726,3.1926,-.7949;-1.7474,-1.3803,.3373;2.3939,-.4807,.8455;2.2532,.7378,1.632;1.0039,1.2088,1.4637;.2166,.4351,.5976;1.0168,-.6595,.1893;.7556,-1.6179,-.5611;.7011,2.297,2.1533;1.6409,2.9806,3.0425;-.2362,2.6619,2.0632;2.52,3.3163,2.4904;1.9582,2.3225,3.8531;1.1323,3.845,3.4633;3.5222,-.3589,-.1427;3.6921,.8125,-.8887;3.0318,1.6565,-.7226;4.7083,.8957,-1.8372;4.839,1.8084,-2.4076;5.5542,-.1943,-2.0569;6.3437,-.1285,-2.797;5.3825,-1.365,-1.3195;6.0385,-2.2126,-1.4825;4.3713,-1.4458,-.3608;4.2435,-2.3519,.2214;2.5717,-1.2968,1.5482; Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C18H14F3NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 319.1933095999999 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8578,1.2896,-.9558;-3.8361,1.1258,-.6399;-3.3851,-.155,-.326;-4.3041,-1.3362,-.4195;-2.0718,-.3787,.0861;-1.1696,.6892,.1863;-1.627,1.9773,-.1463;-.943,2.8175,-.1176;-2.943,2.1914,-.5439;-4.4126,-2.0011,.7644;-3.8665,-2.26,-1.3204;-5.5618,-1.007,-.7904;-3.2726,3.1926,-.7949;-1.7474,-1.3803,.3373;2.3939,-.4807,.8455;2.2532,.7378,1.632;1.0039,1.2088,1.4637;.2166,.4351,.5976;1.0168,-.6595,.1893;.7556,-1.6179,-.5611;.7011,2.297,2.1533;1.6409,2.9806,3.0425;-.2362,2.6619,2.0632;2.52,3.3163,2.4904;1.9582,2.3225,3.8531;1.1323,3.845,3.4633;3.5222,-.3589,-.1427;3.6921,.8125,-.8887;3.0318,1.6565,-.7226;4.7083,.8957,-1.8372;4.839,1.8084,-2.4076;5.5542,-.1943,-2.0569;6.3437,-.1285,-2.797;5.3825,-1.365,-1.3195;6.0385,-2.2126,-1.4825;4.3713,-1.4458,-.3608;4.2435,-2.3519,.2214;2.5717,-1.2968,1.5482; oldchk=/home/mleiferm/archivo/herbicides/group12/flurtamone/gaussian/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF6 water 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 16 12 12 12 16 14 12 1 1 1 1 12 12 1 12 1 12 1 12 1 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 0 1 1 1 1 0 0 1 0 1 0 1 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 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 636 A 612 A 612 976 636 86 86 1986.7200239980 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 -0.0371764791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.081881 0.000000 2.156922 1.393709 0.000000 2.736628 2.515825 1.499577 0.000000 3.410361 2.429703 1.394505 2.481113 0.000000 3.907424 2.825548 2.425597 3.780818 1.401519 0.000000 3.400896 2.418399 2.769417 4.268602 2.408819 1.406853 0.000000 4.285200 3.391862 3.852646 5.351806 3.395743 2.161826 1.083822 0.000000 2.156270 1.393696 2.397617 3.783198 2.785912 2.436193 1.391280 2.138628 0.000000 3.739776 3.475943 2.377575 1.362141 2.927738 4.253085 4.941287 6.002914 4.631289 0.000000 3.703400 3.453663 2.377341 1.362474 2.956166 4.270997 4.934453 5.981211 4.612061 2.170550 0.000000 2.407781 2.747692 2.383245 1.351959 3.652883 4.808626 4.980328 6.034346 4.141158 2.174004 2.173675 0.000000 2.482009 2.147837 3.382146 4.659991 3.869382 3.413602 2.146028 2.454890 1.083510 5.541278 5.510003 4.783060 0.000000 4.298242 3.405619 2.150192 2.666712 1.082401 2.153926 3.394400 4.298320 3.868230 2.769608 2.830635 3.995087 4.951724 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0.4112972 0.1187875 0.1038840 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= 612 RedAO= T EigKep= 1.19D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 6.04D-07 NBFU= 609 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= 626 626 626 626 626 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1199.48004510131 -1199.48004510 1 1.194872123765e+03 -6.783622082251e+03 2.402573362261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 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. 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0.55571 0.55647 0.56129 0.56795 0.57199 0.57487 0.58300 0.58478 0.59037 0.59605 0.60245 0.60615 0.61605 0.61953 0.62409 0.63308 0.64085 0.64283 0.65059 0.65748 0.66196 0.66841 0.67386 0.67664 0.68051 0.69121 0.69507 0.69842 0.70066 0.70626 0.70952 0.71219 0.71591 0.72088 0.73132 0.73417 0.74068 0.74306 0.75184 0.75288 0.76211 0.76435 0.76626 0.77068 0.78313 0.79387 0.80084 0.81860 0.82405 0.83322 0.83568 0.84148 0.85018 0.85180 0.85502 0.85716 0.86234 0.87377 0.88286 0.89339 0.90465 0.91185 0.91582 0.92321 0.93830 0.94127 0.94503 0.95259 0.96657 0.97278 0.97730 0.98488 0.99119 1.00621 1.01352 1.02693 1.03000 1.03522 1.03996 1.05143 1.06034 1.06794 1.07310 1.08681 1.08943 1.09676 1.10082 1.11435 1.13130 1.13636 1.14139 1.16200 1.16896 1.17883 1.20584 1.21543 1.21935 1.24573 1.27359 1.27765 1.29277 1.31408 1.32280 1.33551 1.33795 1.34277 1.35243 1.35633 1.39488 1.40239 1.40734 1.41322 1.41851 1.42317 1.43747 1.44974 1.46171 1.46704 1.47509 1.47751 1.48444 1.49129 1.49313 1.50562 1.50917 1.51516 1.52419 1.52703 1.53230 1.53760 1.55454 1.56121 1.56541 1.56942 1.57324 1.57685 1.58089 1.58760 1.59562 1.60391 1.61556 1.62821 1.64827 1.65238 1.65655 1.66437 1.67019 1.67699 1.68652 1.69485 1.71082 1.72392 1.74120 1.74995 1.75126 1.76147 1.76675 1.77926 1.78706 1.79033 1.79760 1.80062 1.80639 1.81561 1.82300 1.86038 1.86416 1.88294 1.88891 1.89990 1.90164 1.90663 1.91966 1.92564 1.92935 1.93727 1.94213 1.94800 1.95303 1.95859 1.96320 1.97689 1.98809 1.99822 2.00661 2.01763 2.03361 2.04355 2.04854 2.05495 2.06509 2.07938 2.08348 2.08834 2.09209 2.09377 2.11369 2.12528 2.13370 2.14209 2.16350 2.17392 2.20557 2.21181 2.24095 2.25329 2.27125 2.29016 2.32638 2.32691 2.35875 2.36925 2.38482 2.40176 2.40861 2.41568 2.42047 2.42586 2.44010 2.45620 2.48097 2.50384 2.51433 2.55551 2.56303 2.56687 2.60661 2.62955 2.63871 2.64302 2.65910 2.66733 2.67638 2.68228 2.68641 2.70667 2.71112 2.71517 2.73175 2.73971 2.75549 2.76519 2.76690 2.77360 2.78427 2.79224 2.80299 2.80850 2.81356 2.81767 2.81787 2.83412 2.83768 2.84453 2.85290 2.86871 2.87092 2.87756 2.89888 2.90571 2.90889 2.93522 2.93706 2.93960 2.96302 2.96840 2.98510 2.99754 3.00330 3.01180 3.03955 3.05624 3.08116 3.08852 3.10191 3.10574 3.13065 3.14302 3.18318 3.19972 3.21386 3.22886 3.27471 3.30529 3.34105 3.35299 3.36404 3.37255 3.38953 3.39436 3.44781 3.47990 3.50414 3.51282 3.52746 3.54709 3.57905 3.60093 3.63944 3.67293 3.70543 3.70871 3.73073 3.74007 3.74378 3.75648 3.76278 3.76446 3.77618 3.78744 3.82127 3.84786 3.89586 3.92580 3.95319 3.96437 3.98512 4.00429 4.02775 4.03736 4.04666 4.10522 4.12532 4.15105 4.15514 4.15962 4.17955 4.18250 4.20983 4.33373 4.36055 4.48437 4.71708 4.82067 4.84380 4.84998 4.88964 4.92613 5.02740 5.08948 5.11962 5.27242 5.44278 5.77790 5.80736 6.30888 6.34081 6.35483 6.37074 6.38273 6.43945 6.48673 6.69752 6.74804 23.51212 23.61035 23.64110 23.77964 23.83410 23.93870 23.94098 23.95330 23.96177 23.96365 23.97248 24.05070 24.07840 24.08239 24.09630 24.09993 24.17633 24.19219 35.66677 49.94859 50.05478 66.73874 66.76766 66.82514 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 H C C C C C C H C F F F H H C O C C C O N C H H H H C C H C H C H C H C H H 0.173920 -0.741118 -0.235469 0.746447 -0.194656 1.004209 -0.691486 0.180684 -0.491239 -0.109149 -0.105170 -0.166451 0.172004 0.178730 -0.356057 -0.065159 -0.320679 0.950716 -0.239899 -0.543179 -0.337835 -0.278825 0.360354 0.193641 0.186651 0.185048 1.180775 -0.451787 0.180043 -0.735950 0.166065 -0.163257 0.166576 -0.350018 0.167476 -0.017887 0.158054 0.243877 -0.00000 -4.6794 12.1870 1.2924 13.1183 -141.7875 -120.8807 -128.7168 10.3695 6.8317 3.0646 -11.3258 9.5810 1.7448 10.3695 6.8317 3.0646 -45.0181 120.7188 -11.3817 -18.9522 0.4819 48.8977 5.0076 5.3697 -10.1383 6.5857 -9648.7511 -2046.7377 -892.6575 343.3878 -32.6995 -186.8634 -28.9478 -6.1635 31.8008 -1864.3176 -1593.4624 -529.1178 32.9616 50.5153 -6.1218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR MLEIFERM 2023-02-08T00:00:00.000 0 Wavefunction CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1199.4800451 RMSD=6.752e-09 Dipole=1.4975813,4.3471525,2.3445458 Quadrupole=-6.7930558,5.6986709,1.0943849,-10.3913288,-0.4257972,2.0048778 PG=C01 [X(C18H14F3N1O2)] 0 -4.8578014968 1.2895760961 -0.9557798264 0 -3.8360920041 1.1258144343 -0.6399354898 0 -3.3850757109 -0.1549857968 -0.3259933718 0 -4.3040962915 -1.3362504569 -0.4195179214 0 -2.0717748096 -0.378663696 0.0861393409 0 -1.1695713975 0.6891588734 0.1863335517 0 -1.6270443478 1.9773110062 -0.1462596353 0 -0.9429665906 2.8174814601 -0.1176186492 0 -2.9429717133 2.1914180804 -0.5439429656 0 -4.4125542534 -2.0011312906 0.7643729632 0 -3.8665351658 -2.2600210487 -1.3203634287 0 -5.5618215553 -1.0070320554 -0.7903767628 0 -3.2725772557 3.1926116623 -0.7948734755 0 -1.7474202213 -1.3803068576 0.337331133 0 2.3938944227 -0.480702371 0.8455170037 0 2.2531602213 0.7377728996 1.6319775242 0 1.0038848709 1.2088425224 1.4636938128 0 0.2165876786 0.4350674983 0.5976181199 0 1.0168103603 -0.6595335615 0.1892962787 0 0.7556064524 -1.6178905735 -0.5611327805 0 0.7010925356 2.2970245367 2.1533426664 0 1.6408789936 2.9806390186 3.0425055398 0 -0.2361834173 2.6618978187 2.0632262247 0 2.519983805 3.3163487582 2.490424154 0 1.9581574146 2.3225030705 3.853082961 0 1.1323279303 3.8450330907 3.4633161408 0 3.5222185328 -0.3589242166 -0.1427031192 0 3.6921381797 0.8125286357 -0.8887088796 0 3.0318198021 1.6565112543 -0.7225722408 0 4.7083312624 0.8956892616 -1.837227971 0 4.8390297444 1.808378973 -2.407647506 0 5.5541789138 -0.1942945896 -2.0569326072 0 6.3437130973 -0.1284557871 -2.7969896646 0 5.3824790981 -1.3650234086 -1.3195171789 0 6.0385388302 -2.2125928875 -1.4824813692 0 4.3712563638 -1.4458070537 -0.3607989217 0 4.2435292928 -2.3518892218 0.2214189811 0 2.5717267664 -1.2967983959 1.5482210678 Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C18H14F3NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 319.1933095999999 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8578,1.2896,-.9558;-3.8361,1.1258,-.6399;-3.3851,-.155,-.326;-4.3041,-1.3362,-.4195;-2.0718,-.3787,.0861;-1.1696,.6892,.1863;-1.627,1.9773,-.1463;-.943,2.8175,-.1176;-2.943,2.1914,-.5439;-4.4126,-2.0011,.7644;-3.8665,-2.26,-1.3204;-5.5618,-1.007,-.7904;-3.2726,3.1926,-.7949;-1.7474,-1.3803,.3373;2.3939,-.4807,.8455;2.2532,.7378,1.632;1.0039,1.2088,1.4637;.2166,.4351,.5976;1.0168,-.6595,.1893;.7556,-1.6179,-.5611;.7011,2.297,2.1533;1.6409,2.9806,3.0425;-.2362,2.6619,2.0632;2.52,3.3163,2.4904;1.9582,2.3225,3.8531;1.1323,3.845,3.4633;3.5222,-.3589,-.1427;3.6921,.8125,-.8887;3.0318,1.6565,-.7226;4.7083,.8957,-1.8372;4.839,1.8084,-2.4076;5.5542,-.1943,-2.0569;6.3437,-.1285,-2.797;5.3825,-1.365,-1.3195;6.0385,-2.2126,-1.4825;4.3713,-1.4458,-.3608;4.2435,-2.3519,.2214;2.5717,-1.2968,1.5482; oldchk=/home/mleiferm/archivo/herbicides/group12/flurtamone/gaussian/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF6 water 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 16 12 12 12 16 14 12 1 1 1 1 12 12 1 12 1 12 1 12 1 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 0 1 1 1 1 0 0 1 0 1 0 1 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 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 636 A 612 A 612 976 636 86 86 1986.7200239980 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 -0.0371764791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.081881 0.000000 2.156922 1.393709 0.000000 2.736628 2.515825 1.499577 0.000000 3.410361 2.429703 1.394505 2.481113 0.000000 3.907424 2.825548 2.425597 3.780818 1.401519 0.000000 3.400896 2.418399 2.769417 4.268602 2.408819 1.406853 0.000000 4.285200 3.391862 3.852646 5.351806 3.395743 2.161826 1.083822 0.000000 2.156270 1.393696 2.397617 3.783198 2.785912 2.436193 1.391280 2.138628 0.000000 3.739776 3.475943 2.377575 1.362141 2.927738 4.253085 4.941287 6.002914 4.631289 0.000000 3.703400 3.453663 2.377341 1.362474 2.956166 4.270997 4.934453 5.981211 4.612061 2.170550 0.000000 2.407781 2.747692 2.383245 1.351959 3.652883 4.808626 4.980328 6.034346 4.141158 2.174004 2.173675 0.000000 2.482009 2.147837 3.382146 4.659991 3.869382 3.413602 2.146028 2.454890 1.083510 5.541278 5.510003 4.783060 0.000000 4.298242 3.405619 2.150192 2.666712 1.082401 2.153926 3.394400 4.298320 3.868230 2.769608 2.830635 3.995087 4.951724 0.000000 7.678909 6.603044 5.905508 6.869888 4.530924 3.808069 4.815953 4.789602 6.128048 6.974671 6.859300 8.139201 6.949318 4.268258 0.000000 7.587276 6.510849 6.034929 7.176895 4.726638 3.715823 4.444611 4.195414 5.817861 7.258518 7.426558 8.365769 6.515337 4.708186 1.457055 0.000000 6.341903 5.278023 4.932138 6.180506 3.725254 2.574030 3.178723 2.979681 4.535828 6.334887 6.595831 7.286936 5.227293 3.942343 2.273506 1.345702 0.000000 5.375189 4.293353 3.764731 4.960717 2.482010 1.468044 2.516118 2.744454 3.790876 5.233720 5.254907 6.115243 4.660188 2.687129 2.375027 2.304161 1.403087 0.000000 6.294545 5.236960 4.460571 5.398208 3.103045 2.568900 3.749069 4.003068 4.934110 5.622152 5.356090 6.660249 5.848629 2.860489 1.535893 2.358465 2.261655 1.416063 0.000000 6.333992 5.349563 4.397798 5.069514 3.154161 3.096368 4.332969 4.770155 5.309483 5.349180 4.727891 6.351031 6.278681 2.669986 2.440461 3.549866 3.485970 2.418239 1.244917 0.000000 6.448480 5.455289 5.371800 6.698673 4.372806 3.154955 3.287949 2.851503 4.534943 6.822959 7.327791 7.668531 5.028330 4.776597 3.505960 2.260974 1.323419 2.474249 3.563480 4.764232 0.000000 7.815294 6.855506 6.814628 8.121815 5.814535 4.615976 4.674849 4.085249 5.873429 8.164066 8.765315 9.081377 6.237985 6.149503 4.168294 2.719361 2.457167 3.806050 4.667025 5.909009 1.463263 0.000000 5.688323 4.756677 4.853733 6.220701 4.064884 2.878478 2.699070 2.297789 3.787530 6.393194 6.989522 7.068700 4.203579 4.647792 4.275051 3.175699 2.002143 2.704031 4.014164 5.117372 1.009822 2.141015 0.000000 8.391415 7.416016 7.406220 8.756855 6.365371 5.081710 5.093424 4.363804 6.349546 8.905893 9.295463 9.735032 6.660500 6.701128 4.139954 2.730784 2.791830 4.146098 4.833463 6.063971 2.112111 1.091018 2.864832 0.000000 8.405319 7.429173 7.221687 8.417685 6.142192 5.088767 5.382153 4.942469 6.585749 8.295777 9.038314 9.444448 7.051324 6.308932 4.134402 2.744395 2.803579 4.146508 4.816846 6.038057 2.114232 1.091258 2.852001 1.777700 0.000000 7.870224 6.993999 7.125023 8.454396 6.285794 5.098715 4.912388 4.264482 5.949843 8.497508 9.227346 9.297746 6.161252 6.735645 5.211181 3.776921 3.311267 4.547381 5.569890 6.795708 2.073240 1.087604 2.287550 1.775279 1.775390 0.000000 8.579241 7.523059 6.912735 7.891958 5.598707 4.818676 5.654460 5.479787 6.961604 8.153542 7.719763 9.130132 7.694672 5.389132 1.504834 2.441873 3.373486 3.479324 2.545125 3.068260 4.503847 4.983741 5.302554 4.630925 5.059906 6.032264 0.000000 8.563501 7.538852 7.165172 8.293199 5.965900 4.980678 5.495603 5.108680 6.785638 8.737013 8.170706 9.431662 7.360765 5.991702 2.522979 2.903464 3.594102 3.798828 3.238278 3.825894 4.517096 4.935870 5.250314 4.365959 5.269848 5.889723 1.399178 0.000000 7.901592 6.888881 6.679472 7.928690 5.553614 4.406083 4.705323 4.184823 6.001347 8.426628 7.955117 8.997207 6.489241 5.760798 2.726451 2.644673 3.015408 3.340712 3.202473 3.991105 3.756785 4.226564 4.410365 3.652449 4.746885 5.091106 2.153769 1.084402 0.000000 9.614728 8.630970 8.300059 9.392300 7.161924 6.219903 6.645770 6.211884 7.867270 9.917180 9.151721 10.497251 8.370021 7.182311 3.801078 4.253021 4.971627 5.129952 4.489192 4.854950 5.826350 6.129280 6.540739 5.420058 6.479112 7.041463 2.419160 1.392570 2.152208 0.000000 9.818636 8.879664 8.707697 9.871074 7.665595 6.639629 6.852191 6.300318 8.011221 10.495994 9.670622 10.895862 8.385422 7.815622 4.669225 4.914416 5.482250 5.681952 5.238709 5.641213 6.177696 6.427016 6.817257 5.625216 6.910897 7.235732 3.400172 2.148081 2.475591 1.084188 0.000000 10.574675 9.587896 9.105381 10.058369 7.923504 7.142937 7.741867 7.419207 8.954459 10.514761 9.672622 11.217405 9.538110 7.775119 4.300423 5.037215 5.921890 5.994382 5.084261 5.224016 6.890975 7.169267 7.659102 6.496877 7.361652 8.145065 2.796469 2.417775 3.401220 1.397066 2.155259 0.000000 11.440052 10.481150 10.037722 10.976656 8.899184 8.125156 8.659884 8.303811 9.833644 11.484229 10.534380 12.105377 10.368751 8.766843 5.384515 6.090872 6.961003 7.027274 6.129914 6.200355 7.888467 8.116823 8.643079 7.378640 8.334492 9.063034 3.880616 3.399682 4.296272 2.155108 2.483342 1.084151 0.000000 10.585015 9.573304 8.906250 9.728338 7.649489 7.029695 7.853735 7.677836 9.086414 10.034436 9.292216 10.962931 9.795779 7.319894 3.794870 4.788080 5.791644 5.796738 4.672611 4.695427 6.883802 7.204970 7.696000 6.680178 7.216621 8.251301 2.420268 2.790086 3.874482 2.415227 3.398507 1.394227 2.153136 0.000000 11.457436 10.457685 9.714717 10.433981 8.461741 7.947450 8.837531 8.712400 10.047074 10.691979 9.906514 11.683353 10.788231 8.039003 4.658589 5.721329 6.762685 6.725477 5.515849 5.395547 7.876814 8.172183 8.700853 7.663772 8.104619 9.231828 3.400435 3.874212 4.958607 3.399517 4.296856 2.153631 2.482880 1.084134 0.000000 9.644264 8.605331 7.863086 8.676243 6.546083 5.963070 6.909658 6.817311 8.170733 8.872977 8.333362 9.952040 8.951622 6.158724 2.509300 3.636690 4.659949 4.660206 3.489003 3.625282 5.813759 6.215373 6.631564 5.851052 6.146544 7.287489 1.396333 2.416603 3.398433 2.788560 3.872742 2.417118 3.400151 1.395793 2.150805 0.000000 9.873211 8.838362 7.957491 8.631583 6.617778 6.208934 7.303478 7.330558 8.536581 8.680185 8.255827 9.948732 9.395009 6.070328 2.704069 3.936655 4.971655 4.911712 3.643736 3.649212 6.155777 6.570249 6.971237 6.344124 6.345223 7.654497 2.150531 3.398523 4.292626 3.873091 4.957262 3.400574 4.297118 2.155364 2.478858 1.084563 0.000000 8.255740 7.191469 6.348221 7.151957 4.954065 4.449278 5.587552 5.661748 6.852496 7.063334 7.113915 8.468035 7.733097 4.486453 1.091526 2.061063 2.956943 3.074034 2.161145 2.801922 4.096463 4.625563 4.880662 4.708668 4.334536 5.672556 2.154592 3.412215 3.753695 4.564356 5.516492 4.807044 5.871436 4.016081 4.694957 2.627711 2.380870 0.000000 C18H14F3NO2 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 0 319.1933095999999 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7995,.7472,1.7467;3.7964,.7301,1.3417;3.4546,-.1603,.3253;4.4679,-1.1161,-.23;2.1664,-.1894,-.2079;1.1794,.679,.2777;1.5269,1.565,1.3138;.7757,2.221,1.7382;2.8186,1.5949,1.8299;4.6369,-.9665,-1.5734;4.1039,-2.4164,-.0486;5.6922,-.9808,.3273;3.0629,2.2861,2.6277;1.9274,-.8806,-1.0059;-2.2716,-.1233,-1.1181;-2.2285,1.3316,-1.0521;-1.0234,1.6988,-.579;-.1789,.6199,-.2761;-.8877,-.5586,-.6138;-.5517,-1.7549,-.5388;-.8084,3.0022,-.5004;-1.7972,4.0111,-.8819;.095,3.3079,-.1684;-2.7038,3.9086,-.2837;-2.0548,3.923,-1.9387;-1.3599,4.9906,-.702;-3.411,-.668,-.2998;-3.6811,-.1564,.9742;-3.0922,.6692,1.3582;-4.7054,-.7023,1.7437;-4.914,-.2974,2.7276;-5.4591,-1.7711,1.2523;-6.255,-2.196,1.8534;-5.1873,-2.2869,-.0141;-5.7717,-3.1133,-.4026;-4.1682,-1.7335,-.7909;-3.963,-2.1264,-1.7807;-2.3778,-.3932,-2.1704; 0.4112972 0.1187875 0.1038840 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= 612 RedAO= T EigKep= 1.19D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 6.04D-07 NBFU= 609 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= 626 626 626 626 626 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1199.48004510130 -1199.48004510 1 1.194872123765e+03 -6.783622082251e+03 2.402573362261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323799874 LenY= 11323394742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1226 300.74 0.0550 0.000 86 87 0.68465 86 88 0.11481 -1199.32854148 2 Singlet-A 4.4000 281.78 0.2819 0.000 86 87 -0.13089 86 88 0.50619 86 89 -0.45162 3 Singlet-A 4.5798 270.72 0.0955 0.000 85 88 -0.11261 86 88 0.36436 86 89 0.47434 86 90 0.34248 4 Singlet-A 4.6933 264.17 0.1396 0.000 85 88 0.16446 86 88 -0.23261 86 89 -0.19454 86 90 0.60225 5 Singlet-A 4.7232 262.50 0.0175 0.000 82 88 -0.14905 83 88 0.20875 85 87 -0.11260 85 88 0.51625 85 89 0.20446 85 90 -0.12407 85 91 0.10751 86 88 0.16432 6 Singlet-A 4.9351 251.23 0.0429 0.000 86 91 0.69134 7 Singlet-A 5.1130 242.49 0.0004 0.000 82 87 -0.10459 85 87 0.66094 85 89 0.10402 8 Singlet-A 5.2402 236.60 0.0061 0.000 83 88 0.12847 83 91 -0.10408 84 88 0.18051 84 89 0.19362 84 90 0.35270 85 87 -0.12172 85 88 -0.17032 85 89 0.12241 85 90 0.18029 85 91 0.38293 9 Singlet-A 5.3215 232.99 0.0135 0.000 83 89 -0.10066 85 88 0.10318 85 89 -0.30912 86 92 0.57286 10 Singlet-A 5.3304 232.60 0.0276 0.000 82 87 0.14171 83 88 -0.14106 83 89 0.12048 85 88 -0.12708 85 89 0.48273 86 92 0.37995 PT14520S Wed Feb 8 23:27:16 2023 -24.72302 -24.71836 -24.71805 -19.18638 -19.10243 -14.36316 -10.43652 -10.30326 -10.25643 -10.24649 -10.20735 -10.20426 -10.20401 -10.19344 -10.19053 -10.19016 -10.18678 -10.18509 -10.17990 -10.17960 -10.17862 -10.17842 -10.17813 -10.17741 -1.32428 -1.23871 -1.23328 -1.12016 -1.02815 -0.96392 -0.88417 -0.86789 -0.82238 -0.79174 -0.78787 -0.75739 -0.75335 -0.73255 -0.71328 -0.69897 -0.64260 -0.63874 -0.62302 -0.61275 -0.60358 -0.60324 -0.58972 -0.57723 -0.56945 -0.53157 -0.52932 -0.50932 -0.50093 -0.48857 -0.48358 -0.48208 -0.47666 -0.47099 -0.46315 -0.45806 -0.44567 -0.44518 -0.43934 -0.43550 -0.43185 -0.42527 -0.42366 -0.42263 -0.41686 -0.41191 -0.39812 -0.39512 -0.39134 -0.37800 -0.37154 -0.36705 -0.36238 -0.35420 -0.34784 -0.30402 -0.28695 -0.27504 -0.27083 -0.26372 -0.25138 -0.21988 -0.04208 -0.03431 -0.03068 -0.02551 -0.01782 0.00216 0.01301 0.01578 0.02190 0.03020 0.03159 0.03537 0.04155 0.04358 0.04874 0.05265 0.05379 0.05731 0.05965 0.06369 0.06605 0.06832 0.07641 0.07996 0.08616 0.08825 0.08847 0.09385 0.09696 0.10080 0.10562 0.10726 0.11238 0.11741 0.11907 0.12323 0.12666 0.12894 0.13069 0.13308 0.13625 0.14183 0.14535 0.14675 0.14940 0.15090 0.15452 0.15830 0.16194 0.16463 0.16846 0.17281 0.17386 0.17705 0.17857 0.18101 0.18501 0.18724 0.19453 0.19551 0.19628 0.20177 0.20590 0.20748 0.20991 0.21254 0.21530 0.21883 0.22032 0.22234 0.22397 0.22654 0.22702 0.22876 0.23328 0.23797 0.24154 0.24393 0.24399 0.24914 0.25067 0.25346 0.25729 0.25875 0.26030 0.26558 0.26842 0.27207 0.27309 0.27669 0.27829 0.28520 0.28634 0.28730 0.29406 0.29562 0.29798 0.30190 0.30529 0.31038 0.31365 0.31854 0.32066 0.32443 0.32771 0.32922 0.33280 0.33482 0.34266 0.34724 0.35021 0.35468 0.35537 0.35718 0.36287 0.37256 0.37651 0.37798 0.38569 0.38941 0.39247 0.39629 0.40083 0.41013 0.42025 0.42328 0.42525 0.42966 0.43745 0.44002 0.44686 0.46114 0.47084 0.47560 0.48177 0.48525 0.49379 0.50037 0.51025 0.51960 0.53084 0.53367 0.54199 0.54390 0.55041 0.55571 0.55647 0.56129 0.56795 0.57199 0.57487 0.58300 0.58478 0.59037 0.59605 0.60245 0.60615 0.61605 0.61953 0.62409 0.63308 0.64085 0.64283 0.65059 0.65748 0.66196 0.66841 0.67386 0.67664 0.68051 0.69121 0.69507 0.69842 0.70066 0.70626 0.70952 0.71219 0.71591 0.72088 0.73132 0.73417 0.74068 0.74306 0.75184 0.75288 0.76211 0.76435 0.76626 0.77068 0.78313 0.79387 0.80084 0.81860 0.82405 0.83322 0.83568 0.84148 0.85018 0.85180 0.85502 0.85716 0.86234 0.87377 0.88286 0.89339 0.90465 0.91185 0.91582 0.92321 0.93830 0.94127 0.94503 0.95259 0.96657 0.97278 0.97730 0.98488 0.99119 1.00621 1.01352 1.02693 1.03000 1.03522 1.03996 1.05143 1.06034 1.06794 1.07310 1.08681 1.08943 1.09676 1.10082 1.11435 1.13130 1.13636 1.14139 1.16200 1.16896 1.17883 1.20584 1.21543 1.21935 1.24573 1.27359 1.27765 1.29277 1.31408 1.32280 1.33551 1.33795 1.34277 1.35243 1.35633 1.39488 1.40239 1.40734 1.41322 1.41851 1.42317 1.43747 1.44974 1.46171 1.46704 1.47509 1.47751 1.48444 1.49129 1.49313 1.50562 1.50917 1.51516 1.52419 1.52703 1.53230 1.53760 1.55454 1.56121 1.56541 1.56942 1.57324 1.57685 1.58089 1.58760 1.59562 1.60391 1.61556 1.62821 1.64827 1.65238 1.65655 1.66437 1.67019 1.67699 1.68652 1.69485 1.71082 1.72392 1.74120 1.74995 1.75126 1.76147 1.76675 1.77926 1.78706 1.79033 1.79760 1.80062 1.80639 1.81561 1.82300 1.86038 1.86416 1.88294 1.88891 1.89990 1.90164 1.90663 1.91966 1.92564 1.92935 1.93727 1.94213 1.94800 1.95303 1.95859 1.96320 1.97689 1.98809 1.99822 2.00661 2.01763 2.03361 2.04355 2.04854 2.05495 2.06509 2.07938 2.08348 2.08834 2.09209 2.09377 2.11369 2.12528 2.13370 2.14209 2.16350 2.17392 2.20557 2.21181 2.24095 2.25329 2.27125 2.29016 2.32638 2.32691 2.35875 2.36925 2.38482 2.40176 2.40861 2.41568 2.42047 2.42586 2.44010 2.45620 2.48097 2.50384 2.51433 2.55551 2.56303 2.56687 2.60661 2.62955 2.63871 2.64302 2.65910 2.66733 2.67638 2.68228 2.68641 2.70667 2.71112 2.71517 2.73175 2.73971 2.75549 2.76519 2.76690 2.77360 2.78427 2.79224 2.80299 2.80850 2.81356 2.81767 2.81787 2.83412 2.83768 2.84453 2.85290 2.86871 2.87092 2.87756 2.89888 2.90571 2.90889 2.93522 2.93706 2.93960 2.96302 2.96840 2.98510 2.99754 3.00330 3.01180 3.03955 3.05624 3.08116 3.08852 3.10191 3.10574 3.13065 3.14302 3.18318 3.19972 3.21386 3.22886 3.27471 3.30529 3.34105 3.35299 3.36404 3.37255 3.38953 3.39436 3.44781 3.47990 3.50414 3.51282 3.52746 3.54709 3.57905 3.60093 3.63944 3.67293 3.70543 3.70871 3.73073 3.74007 3.74378 3.75648 3.76278 3.76446 3.77618 3.78744 3.82127 3.84786 3.89586 3.92580 3.95319 3.96437 3.98512 4.00429 4.02775 4.03736 4.04666 4.10522 4.12532 4.15105 4.15514 4.15962 4.17955 4.18250 4.20983 4.33373 4.36055 4.48437 4.71708 4.82067 4.84380 4.84998 4.88964 4.92613 5.02740 5.08948 5.11962 5.27242 5.44278 5.77790 5.80736 6.30888 6.34081 6.35483 6.37074 6.38273 6.43945 6.48673 6.69752 6.74804 23.51212 23.61035 23.64110 23.77964 23.83410 23.93870 23.94098 23.95330 23.96177 23.96365 23.97248 24.05070 24.07840 24.08239 24.09630 24.09993 24.17633 24.19219 35.66677 49.94859 50.05478 66.73874 66.76766 66.82514 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 H C C C C C C H C F F F H H C O C C C O N C H H H H C C H C H C H C H C H H 0.173920 -0.741118 -0.235469 0.746447 -0.194656 1.004209 -0.691486 0.180684 -0.491240 -0.109149 -0.105170 -0.166451 0.172004 0.178730 -0.356057 -0.065159 -0.320679 0.950716 -0.239899 -0.543179 -0.337835 -0.278825 0.360354 0.193641 0.186651 0.185048 1.180775 -0.451787 0.180043 -0.735950 0.166065 -0.163257 0.166576 -0.350018 0.167476 -0.017887 0.158054 0.243877 -0.00000 -4.6794 12.1870 1.2924 13.1183 -141.7875 -120.8807 -128.7168 10.3695 6.8317 3.0646 -11.3258 9.5810 1.7448 10.3695 6.8317 3.0646 -45.0181 120.7188 -11.3817 -18.9522 0.4819 48.8977 5.0076 5.3697 -10.1383 6.5857 -9648.7511 -2046.7377 -892.6575 343.3878 -32.6995 -186.8634 -28.9478 -6.1635 31.8008 -1864.3176 -1593.4624 -529.1178 32.9616 50.5153 -6.1218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR MLEIFERM 2023-02-08T00:00:00.000 0 Electronic spectrum CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1199.4800451 RMSD=6.446e-09 PG=C01 [X(C18H14F3N1O2)] 0 -4.8578014968 1.2895760961 -0.9557798264 0 -3.8360920041 1.1258144343 -0.6399354898 0 -3.3850757109 -0.1549857968 -0.3259933718 0 -4.3040962915 -1.3362504569 -0.4195179214 0 -2.0717748096 -0.378663696 0.0861393409 0 -1.1695713975 0.6891588734 0.1863335517 0 -1.6270443478 1.9773110062 -0.1462596353 0 -0.9429665906 2.8174814601 -0.1176186492 0 -2.9429717133 2.1914180804 -0.5439429656 0 -4.4125542534 -2.0011312906 0.7643729632 0 -3.8665351658 -2.2600210487 -1.3203634287 0 -5.5618215553 -1.0070320554 -0.7903767628 0 -3.2725772557 3.1926116623 -0.7948734755 0 -1.7474202213 -1.3803068576 0.337331133 0 2.3938944227 -0.480702371 0.8455170037 0 2.2531602213 0.7377728996 1.6319775242 0 1.0038848709 1.2088425224 1.4636938128 0 0.2165876786 0.4350674983 0.5976181199 0 1.0168103603 -0.6595335615 0.1892962787 0 0.7556064524 -1.6178905735 -0.5611327805 0 0.7010925356 2.2970245367 2.1533426664 0 1.6408789936 2.9806390186 3.0425055398 0 -0.2361834173 2.6618978187 2.0632262247 0 2.519983805 3.3163487582 2.490424154 0 1.9581574146 2.3225030705 3.853082961 0 1.1323279303 3.8450330907 3.4633161408 0 3.5222185328 -0.3589242166 -0.1427031192 0 3.6921381797 0.8125286357 -0.8887088796 0 3.0318198021 1.6565112543 -0.7225722408 0 4.7083312624 0.8956892616 -1.837227971 0 4.8390297444 1.808378973 -2.407647506 0 5.5541789138 -0.1942945896 -2.0569326072 0 6.3437130973 -0.1284557871 -2.7969896646 0 5.3824790981 -1.3650234086 -1.3195171789 0 6.0385388302 -2.2125928875 -1.4824813692 0 4.3712563638 -1.4458070537 -0.3607989217 0 4.2435292928 -2.3518892218 0.2214189811 0 2.5717267664 -1.2967983959 1.5482210678 Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C18H14F3NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 319.1933095999999 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8578,1.2896,-.9558;-3.8361,1.1258,-.6399;-3.3851,-.155,-.326;-4.3041,-1.3362,-.4195;-2.0718,-.3787,.0861;-1.1696,.6892,.1863;-1.627,1.9773,-.1463;-.943,2.8175,-.1176;-2.943,2.1914,-.5439;-4.4126,-2.0011,.7644;-3.8665,-2.26,-1.3204;-5.5618,-1.007,-.7904;-3.2726,3.1926,-.7949;-1.7474,-1.3803,.3373;2.3939,-.4807,.8455;2.2532,.7378,1.632;1.0039,1.2088,1.4637;.2166,.4351,.5976;1.0168,-.6595,.1893;.7556,-1.6179,-.5611;.7011,2.297,2.1533;1.6409,2.9806,3.0425;-.2362,2.6619,2.0632;2.52,3.3163,2.4904;1.9582,2.3225,3.8531;1.1323,3.845,3.4633;3.5222,-.3589,-.1427;3.6921,.8125,-.8887;3.0318,1.6565,-.7226;4.7083,.8957,-1.8372;4.839,1.8084,-2.4076;5.5542,-.1943,-2.0569;6.3437,-.1285,-2.797;5.3825,-1.365,-1.3195;6.0385,-2.2126,-1.4825;4.3713,-1.4458,-.3608;4.2435,-2.3519,.2214;2.5717,-1.2968,1.5482; oldchk=/home/mleiferm/archivo/herbicides/group12/flurtamone/gaussian/water/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF6 water 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 1 12 12 12 12 12 12 1 12 19 19 19 1 1 12 16 12 12 12 16 14 12 1 1 1 1 12 12 1 12 1 12 1 12 1 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 1 1 1 1 1 0 0 0 0 0 0 2 0 1 1 1 1 0 0 1 0 1 0 1 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 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 1206 A 1062 A 1062 1546 1206 86 86 1986.7200239980 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 -0.0371764791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.081881 0.000000 2.156922 1.393709 0.000000 2.736628 2.515825 1.499577 0.000000 3.410361 2.429703 1.394505 2.481113 0.000000 3.907424 2.825548 2.425597 3.780818 1.401519 0.000000 3.400896 2.418399 2.769417 4.268602 2.408819 1.406853 0.000000 4.285200 3.391862 3.852646 5.351806 3.395743 2.161826 1.083822 0.000000 2.156270 1.393696 2.397617 3.783198 2.785912 2.436193 1.391280 2.138628 0.000000 3.739776 3.475943 2.377575 1.362141 2.927738 4.253085 4.941287 6.002914 4.631289 0.000000 3.703400 3.453663 2.377341 1.362474 2.956166 4.270997 4.934453 5.981211 4.612061 2.170550 0.000000 2.407781 2.747692 2.383245 1.351959 3.652883 4.808626 4.980328 6.034346 4.141158 2.174004 2.173675 0.000000 2.482009 2.147837 3.382146 4.659991 3.869382 3.413602 2.146028 2.454890 1.083510 5.541278 5.510003 4.783060 0.000000 4.298242 3.405619 2.150192 2.666712 1.082401 2.153926 3.394400 4.298320 3.868230 2.769608 2.830635 3.995087 4.951724 0.000000 7.678909 6.603044 5.905508 6.869888 4.530924 3.808069 4.815953 4.789602 6.128048 6.974671 6.859300 8.139201 6.949318 4.268258 0.000000 7.587276 6.510849 6.034929 7.176895 4.726638 3.715823 4.444611 4.195414 5.817861 7.258518 7.426558 8.365769 6.515337 4.708186 1.457055 0.000000 6.341903 5.278023 4.932138 6.180506 3.725254 2.574030 3.178723 2.979681 4.535828 6.334887 6.595831 7.286936 5.227293 3.942343 2.273506 1.345702 0.000000 5.375189 4.293353 3.764731 4.960717 2.482010 1.468044 2.516118 2.744454 3.790876 5.233720 5.254907 6.115243 4.660188 2.687129 2.375027 2.304161 1.403087 0.000000 6.294545 5.236960 4.460571 5.398208 3.103045 2.568900 3.749069 4.003068 4.934110 5.622152 5.356090 6.660249 5.848629 2.860489 1.535893 2.358465 2.261655 1.416063 0.000000 6.333992 5.349563 4.397798 5.069514 3.154161 3.096368 4.332969 4.770155 5.309483 5.349180 4.727891 6.351031 6.278681 2.669986 2.440461 3.549866 3.485970 2.418239 1.244917 0.000000 6.448480 5.455289 5.371800 6.698673 4.372806 3.154955 3.287949 2.851503 4.534943 6.822959 7.327791 7.668531 5.028330 4.776597 3.505960 2.260974 1.323419 2.474249 3.563480 4.764232 0.000000 7.815294 6.855506 6.814628 8.121815 5.814535 4.615976 4.674849 4.085249 5.873429 8.164066 8.765315 9.081377 6.237985 6.149503 4.168294 2.719361 2.457167 3.806050 4.667025 5.909009 1.463263 0.000000 5.688323 4.756677 4.853733 6.220701 4.064884 2.878478 2.699070 2.297789 3.787530 6.393194 6.989522 7.068700 4.203579 4.647792 4.275051 3.175699 2.002143 2.704031 4.014164 5.117372 1.009822 2.141015 0.000000 8.391415 7.416016 7.406220 8.756855 6.365371 5.081710 5.093424 4.363804 6.349546 8.905893 9.295463 9.735032 6.660500 6.701128 4.139954 2.730784 2.791830 4.146098 4.833463 6.063971 2.112111 1.091018 2.864832 0.000000 8.405319 7.429173 7.221687 8.417685 6.142192 5.088767 5.382153 4.942469 6.585749 8.295777 9.038314 9.444448 7.051324 6.308932 4.134402 2.744395 2.803579 4.146508 4.816846 6.038057 2.114232 1.091258 2.852001 1.777700 0.000000 7.870224 6.993999 7.125023 8.454396 6.285794 5.098715 4.912388 4.264482 5.949843 8.497508 9.227346 9.297746 6.161252 6.735645 5.211181 3.776921 3.311267 4.547381 5.569890 6.795708 2.073240 1.087604 2.287550 1.775279 1.775390 0.000000 8.579241 7.523059 6.912735 7.891958 5.598707 4.818676 5.654460 5.479787 6.961604 8.153542 7.719763 9.130132 7.694672 5.389132 1.504834 2.441873 3.373486 3.479324 2.545125 3.068260 4.503847 4.983741 5.302554 4.630925 5.059906 6.032264 0.000000 8.563501 7.538852 7.165172 8.293199 5.965900 4.980678 5.495603 5.108680 6.785638 8.737013 8.170706 9.431662 7.360765 5.991702 2.522979 2.903464 3.594102 3.798828 3.238278 3.825894 4.517096 4.935870 5.250314 4.365959 5.269848 5.889723 1.399178 0.000000 7.901592 6.888881 6.679472 7.928690 5.553614 4.406083 4.705323 4.184823 6.001347 8.426628 7.955117 8.997207 6.489241 5.760798 2.726451 2.644673 3.015408 3.340712 3.202473 3.991105 3.756785 4.226564 4.410365 3.652449 4.746885 5.091106 2.153769 1.084402 0.000000 9.614728 8.630970 8.300059 9.392300 7.161924 6.219903 6.645770 6.211884 7.867270 9.917180 9.151721 10.497251 8.370021 7.182311 3.801078 4.253021 4.971627 5.129952 4.489192 4.854950 5.826350 6.129280 6.540739 5.420058 6.479112 7.041463 2.419160 1.392570 2.152208 0.000000 9.818636 8.879664 8.707697 9.871074 7.665595 6.639629 6.852191 6.300318 8.011221 10.495994 9.670622 10.895862 8.385422 7.815622 4.669225 4.914416 5.482250 5.681952 5.238709 5.641213 6.177696 6.427016 6.817257 5.625216 6.910897 7.235732 3.400172 2.148081 2.475591 1.084188 0.000000 10.574675 9.587896 9.105381 10.058369 7.923504 7.142937 7.741867 7.419207 8.954459 10.514761 9.672622 11.217405 9.538110 7.775119 4.300423 5.037215 5.921890 5.994382 5.084261 5.224016 6.890975 7.169267 7.659102 6.496877 7.361652 8.145065 2.796469 2.417775 3.401220 1.397066 2.155259 0.000000 11.440052 10.481150 10.037722 10.976656 8.899184 8.125156 8.659884 8.303811 9.833644 11.484229 10.534380 12.105377 10.368751 8.766843 5.384515 6.090872 6.961003 7.027274 6.129914 6.200355 7.888467 8.116823 8.643079 7.378640 8.334492 9.063034 3.880616 3.399682 4.296272 2.155108 2.483342 1.084151 0.000000 10.585015 9.573304 8.906250 9.728338 7.649489 7.029695 7.853735 7.677836 9.086414 10.034436 9.292216 10.962931 9.795779 7.319894 3.794870 4.788080 5.791644 5.796738 4.672611 4.695427 6.883802 7.204970 7.696000 6.680178 7.216621 8.251301 2.420268 2.790086 3.874482 2.415227 3.398507 1.394227 2.153136 0.000000 11.457436 10.457685 9.714717 10.433981 8.461741 7.947450 8.837531 8.712400 10.047074 10.691979 9.906514 11.683353 10.788231 8.039003 4.658589 5.721329 6.762685 6.725477 5.515849 5.395547 7.876814 8.172183 8.700853 7.663772 8.104619 9.231828 3.400435 3.874212 4.958607 3.399517 4.296856 2.153631 2.482880 1.084134 0.000000 9.644264 8.605331 7.863086 8.676243 6.546083 5.963070 6.909658 6.817311 8.170733 8.872977 8.333362 9.952040 8.951622 6.158724 2.509300 3.636690 4.659949 4.660206 3.489003 3.625282 5.813759 6.215373 6.631564 5.851052 6.146544 7.287489 1.396333 2.416603 3.398433 2.788560 3.872742 2.417118 3.400151 1.395793 2.150805 0.000000 9.873211 8.838362 7.957491 8.631583 6.617778 6.208934 7.303478 7.330558 8.536581 8.680185 8.255827 9.948732 9.395009 6.070328 2.704069 3.936655 4.971655 4.911712 3.643736 3.649212 6.155777 6.570249 6.971237 6.344124 6.345223 7.654497 2.150531 3.398523 4.292626 3.873091 4.957262 3.400574 4.297118 2.155364 2.478858 1.084563 0.000000 8.255740 7.191469 6.348221 7.151957 4.954065 4.449278 5.587552 5.661748 6.852496 7.063334 7.113915 8.468035 7.733097 4.486453 1.091526 2.061063 2.956943 3.074034 2.161145 2.801922 4.096463 4.625563 4.880662 4.708668 4.334536 5.672556 2.154592 3.412215 3.753695 4.564356 5.516492 4.807044 5.871436 4.016081 4.694957 2.627711 2.380870 0.000000 C18H14F3NO2 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 0 319.1933095999999 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;17;18;19;22;27;28;30;32;34;36;10;11;12;21;16;20;1;8;13;14;23;24;25;26;29;31;33;35;37;38/rA:38nH0C0C0C0C0C0C0H0C0F0F0F0H0H0C0O0C0C0C0O0N0C0H0H0H0H0C0C0H0C0H0C0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7995,.7472,1.7467;3.7964,.7301,1.3417;3.4546,-.1603,.3253;4.4679,-1.1161,-.23;2.1664,-.1894,-.2079;1.1794,.679,.2777;1.5269,1.565,1.3138;.7757,2.221,1.7382;2.8186,1.5949,1.8299;4.6369,-.9665,-1.5734;4.1039,-2.4164,-.0486;5.6922,-.9808,.3273;3.0629,2.2861,2.6277;1.9274,-.8806,-1.0059;-2.2716,-.1233,-1.1181;-2.2285,1.3316,-1.0521;-1.0234,1.6988,-.579;-.1789,.6199,-.2761;-.8877,-.5586,-.6138;-.5517,-1.7549,-.5388;-.8084,3.0022,-.5004;-1.7972,4.0111,-.8819;.095,3.3079,-.1684;-2.7038,3.9086,-.2837;-2.0548,3.923,-1.9387;-1.3599,4.9906,-.702;-3.411,-.668,-.2998;-3.6811,-.1564,.9742;-3.0922,.6692,1.3582;-4.7054,-.7023,1.7437;-4.914,-.2974,2.7276;-5.4591,-1.7711,1.2523;-6.255,-2.196,1.8534;-5.1873,-2.2869,-.0141;-5.7717,-3.1133,-.4026;-4.1682,-1.7335,-.7909;-3.963,-2.1264,-1.7807;-2.3778,-.3932,-2.1704; 0.4112972 0.1187875 0.1038840 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= 1062 RedAO= T EigKep= 1.13D-06 NBF= 1062 NBsUse= 1057 1.00D-06 EigRej= 8.87D-07 NBFU= 1057 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= 1163 1163 1163 1163 1163 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1199.48440761878 -1199.52210992513 -0.037702306350 -1199.56007872740 -0.037968802275 -1199.56051103962 -0.000432312218 -1199.56054989626 -0.000038856638 -1199.56055321833 -0.000003322070 -1199.56055389974 -0.000000681413 -1199.56055392982 -0.000000030079 -1199.56055393487 -0.000000005045 -1199.56055393510 -0.000000000230 -1199.56055393508 0.000000000018 -1199.56055393512 -0.000000000038 -1199.56055394 12 1.194462983953e+03 -6.783744990065e+03 2.403024901053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321691478 LenY= 11320235836 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. PT15064.300S Wed Feb 8 23:58:44 2023 -24.72074 -24.71626 -24.71598 -19.18523 -19.10096 -14.36145 -10.43139 -10.30029 -10.25346 -10.24398 -10.20470 -10.20226 -10.20223 -10.19185 -10.18834 -10.18794 -10.18475 -10.18318 -10.17844 -10.17810 -10.17700 -10.17673 -10.17623 -10.17600 -1.31819 -1.23397 -1.22879 -1.11585 -1.02432 -0.96135 -0.88144 -0.86596 -0.81955 -0.78940 -0.78525 -0.75494 -0.75181 -0.73047 -0.71017 -0.69695 -0.63997 -0.63563 -0.62103 -0.61126 -0.60047 -0.59960 -0.58728 -0.57489 -0.56720 -0.52922 -0.52781 -0.50733 -0.49927 -0.48631 -0.48143 -0.48060 -0.47479 -0.46886 -0.46209 -0.45650 -0.44401 -0.44352 -0.43822 -0.43369 -0.42996 -0.42382 -0.42235 -0.42089 -0.41476 -0.41028 -0.39717 -0.39404 -0.39023 -0.37695 -0.37117 -0.36498 -0.36030 -0.35284 -0.34663 -0.30329 -0.28602 -0.27417 -0.26998 -0.26342 -0.25049 -0.21897 -0.04113 -0.03354 -0.02998 -0.02524 -0.01770 0.00104 0.01173 0.01464 0.02068 0.02908 0.03014 0.03390 0.04012 0.04250 0.04767 0.05147 0.05248 0.05593 0.05853 0.06232 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1.68244 1.68396 1.69336 1.70193 1.71393 1.72313 1.72527 1.73091 1.73563 1.75076 1.75898 1.77443 1.78085 1.78345 1.79261 1.79881 1.80829 1.81317 1.82020 1.83390 1.84148 1.85225 1.85446 1.86591 1.87411 1.88161 1.88316 1.89328 1.91245 1.91862 1.92435 1.92676 1.93731 1.94266 1.95466 1.96199 1.96447 1.98150 1.98976 2.00264 2.01012 2.01451 2.02400 2.03557 2.04433 2.04960 2.05562 2.06412 2.06844 2.08086 2.08798 2.09954 2.11101 2.11765 2.13030 2.14433 2.14602 2.15143 2.15822 2.17150 2.17655 2.19553 2.20222 2.20791 2.21555 2.22064 2.23367 2.25464 2.26449 2.27638 2.28871 2.30542 2.32397 2.32813 2.33996 2.36087 2.36528 2.37039 2.37783 2.39733 2.39960 2.42018 2.42214 2.43759 2.44484 2.47150 2.48177 2.48741 2.49787 2.50395 2.50772 2.52338 2.53481 2.53953 2.57311 2.58417 2.59285 2.60172 2.62142 2.62666 2.64097 2.65631 2.67124 2.67872 2.68957 2.70370 2.71739 2.74031 2.75423 2.75821 2.77028 2.77462 2.78230 2.79246 2.79816 2.80247 2.80512 2.80903 2.81396 2.82240 2.82293 2.83073 2.83415 2.84978 2.85894 2.87287 2.88124 2.88402 2.89005 2.89373 2.89648 2.90488 2.90793 2.91297 2.91699 2.92611 2.92778 2.93234 2.94304 2.94976 2.95830 2.96535 2.96827 2.97559 2.99320 3.01340 3.02351 3.02975 3.03653 3.04688 3.04963 3.05425 3.06671 3.07340 3.07862 3.09952 3.10897 3.11859 3.13269 3.14492 3.14835 3.16264 3.16783 3.17786 3.18903 3.19275 3.20046 3.20171 3.20896 3.21070 3.22389 3.23861 3.24215 3.24458 3.25298 3.25666 3.26284 3.27146 3.27671 3.28371 3.28996 3.29720 3.30805 3.31912 3.32351 3.32997 3.33656 3.34558 3.35671 3.36909 3.38190 3.38758 3.39194 3.39712 3.40177 3.40561 3.40869 3.41557 3.43199 3.43877 3.44508 3.45955 3.46070 3.46773 3.48027 3.49137 3.50196 3.51389 3.52234 3.53109 3.53520 3.54541 3.55387 3.55815 3.56944 3.57375 3.58284 3.58433 3.59218 3.60639 3.61596 3.62810 3.64237 3.64705 3.65772 3.66516 3.66711 3.67486 3.68152 3.69108 3.70150 3.72252 3.72432 3.72965 3.74495 3.75032 3.75463 3.75980 3.78255 3.78544 3.79512 3.80147 3.81579 3.82460 3.82954 3.83748 3.84797 3.87942 3.88597 3.89718 3.91446 3.92859 3.95400 3.97671 3.98295 3.99800 4.00634 4.01509 4.04863 4.06733 4.08575 4.11464 4.13070 4.15401 4.16358 4.16385 4.17015 4.18089 4.18873 4.19575 4.21009 4.21408 4.23536 4.24005 4.24261 4.27217 4.27939 4.28901 4.29037 4.31344 4.31847 4.32705 4.33036 4.33824 4.34509 4.34716 4.35095 4.35627 4.36692 4.36781 4.37831 4.38044 4.39895 4.40829 4.41832 4.43138 4.43617 4.45600 4.47288 4.47651 4.49625 4.50018 4.50671 4.51439 4.52860 4.54452 4.55221 4.55509 4.56662 4.57476 4.57963 4.59656 4.60481 4.61338 4.63385 4.64363 4.65292 4.65545 4.66679 4.67847 4.69150 4.69430 4.70163 4.71416 4.71639 4.71939 4.72492 4.73824 4.74957 4.75757 4.77170 4.77795 4.78887 4.80672 4.82197 4.82657 4.83480 4.86252 4.88219 4.88792 4.89414 4.91136 4.91216 4.95196 4.96581 4.98780 4.98906 5.01427 5.05012 5.06091 5.10402 5.12163 5.13056 5.14716 5.14773 5.17769 5.19373 5.25353 5.30256 5.31752 5.35206 5.37684 5.40721 5.43853 5.45873 5.47229 5.48921 5.51755 5.56654 5.58807 5.63822 5.66398 5.68569 5.71382 5.74957 5.76771 5.79457 5.80937 5.85525 5.87576 5.90957 5.91861 5.93862 5.94320 5.95259 5.96009 5.97110 5.98108 6.03167 6.05289 6.14618 6.20651 6.23373 6.30601 6.37227 6.43701 6.46319 6.50285 6.51340 6.51502 6.52157 6.53831 6.58304 6.58380 6.59393 6.59951 6.60369 6.60769 6.61567 6.61825 6.63956 6.64302 6.70232 6.71460 6.73221 6.74237 6.76971 6.78782 6.83120 6.84139 6.84938 6.88611 6.89490 6.93125 6.95688 7.04505 7.09004 7.09537 7.09648 7.14139 7.15521 7.16128 7.17356 7.18803 7.19144 7.20769 7.23712 7.25948 7.26718 7.27321 7.28350 7.28690 7.30742 7.31242 7.32182 7.35084 7.35331 7.37073 7.37771 7.37957 7.39217 7.40136 7.42308 7.42835 7.43678 7.44368 7.45237 7.45575 7.45901 7.47858 7.48518 7.49049 7.52135 7.53671 7.55310 7.56113 7.61395 7.62295 7.63373 7.63998 7.64493 7.65247 7.66296 7.67175 7.70179 7.70955 7.74277 7.76561 7.80369 7.83714 7.86795 7.87573 7.89913 7.90419 7.90987 7.93905 7.95091 7.96213 7.97116 7.97382 7.97994 7.98173 7.99339 8.02441 8.04077 8.05146 8.07263 8.09481 8.11638 8.14294 8.23477 8.24642 8.28632 8.29404 8.31188 8.34798 8.35726 8.39612 8.41817 8.44803 8.48550 8.49655 8.52273 8.60492 8.74701 8.84846 8.95106 8.99975 9.09203 9.12923 9.39091 9.39160 10.36954 10.61958 10.82301 11.20572 11.37122 14.43287 14.44653 14.47222 14.57443 14.59661 14.67151 14.81295 14.97042 15.10042 15.22357 19.28250 19.29127 19.31586 19.34174 19.35070 19.35407 19.36620 19.38570 19.39995 19.43813 19.45408 19.46876 19.61867 19.83785 19.85737 23.99845 24.07679 24.36107 24.41806 24.45622 24.75356 24.95122 24.95848 24.98720 25.00602 25.26767 25.33419 25.37548 25.40225 25.41113 25.48231 25.78374 25.79167 36.20544 50.29786 50.42148 66.97344 67.02890 67.05125 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 H C C C C C C H C F F F H H C O C C C O N C H H H H C C H C H C H C H C H H 0.162083 -0.453208 0.405328 1.693622 -0.888268 0.785085 -0.412450 0.170915 -0.301963 -0.478917 -0.474806 -0.558375 0.157698 0.160860 0.383014 -0.748989 0.677590 0.490040 0.191598 -0.993900 -0.850996 -0.069933 0.302065 0.178104 0.167844 0.160627 1.126555 -0.415046 0.191727 -0.353554 0.151650 -0.488121 0.156952 -0.179663 0.155867 -0.509867 0.158383 0.150448 -0.00000 -4.6306 12.1144 1.1977 13.0244 -141.1846 -120.4952 -128.4110 9.7428 6.6692 2.7603 -11.1543 9.5351 1.6192 9.7428 6.6692 2.7603 -40.0649 118.7597 -12.3918 -17.3201 0.7638 46.7328 6.2019 5.1756 -10.3044 6.4144 -9609.1807 -2045.6420 -891.9952 325.8994 -30.4674 -191.1223 -29.5975 -7.9702 30.6283 -1862.7511 -1590.6142 -529.0473 30.8609 48.9223 -8.9338 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR MLEIFERM 2023-02-08T00:00:00.000 0 Single Point CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1199.5605539 RMSD=5.146e-09 Dipole=1.4822283,4.3008885,2.3585767 Quadrupole=-6.7409861,5.508549,1.2324371,-9.9141237,-0.2642563,2.1197358 PG=C01 [X(C18H14F3N1O2)] 0 -4.8578014968 1.2895760961 -0.9557798264 0 -3.8360920041 1.1258144343 -0.6399354898 0 -3.3850757109 -0.1549857968 -0.3259933718 0 -4.3040962915 -1.3362504569 -0.4195179214 0 -2.0717748096 -0.378663696 0.0861393409 0 -1.1695713975 0.6891588734 0.1863335517 0 -1.6270443478 1.9773110062 -0.1462596353 0 -0.9429665906 2.8174814601 -0.1176186492 0 -2.9429717133 2.1914180804 -0.5439429656 0 -4.4125542534 -2.0011312906 0.7643729632 0 -3.8665351658 -2.2600210487 -1.3203634287 0 -5.5618215553 -1.0070320554 -0.7903767628 0 -3.2725772557 3.1926116623 -0.7948734755 0 -1.7474202213 -1.3803068576 0.337331133 0 2.3938944227 -0.480702371 0.8455170037 0 2.2531602213 0.7377728996 1.6319775242 0 1.0038848709 1.2088425224 1.4636938128 0 0.2165876786 0.4350674983 0.5976181199 0 1.0168103603 -0.6595335615 0.1892962787 0 0.7556064524 -1.6178905735 -0.5611327805 0 0.7010925356 2.2970245367 2.1533426664 0 1.6408789936 2.9806390186 3.0425055398 0 -0.2361834173 2.6618978187 2.0632262247 0 2.519983805 3.3163487582 2.490424154 0 1.9581574146 2.3225030705 3.853082961 0 1.1323279303 3.8450330907 3.4633161408 0 3.5222185328 -0.3589242166 -0.1427031192 0 3.6921381797 0.8125286357 -0.8887088796 0 3.0318198021 1.6565112543 -0.7225722408 0 4.7083312624 0.8956892616 -1.837227971 0 4.8390297444 1.808378973 -2.407647506 0 5.5541789138 -0.1942945896 -2.0569326072 0 6.3437130973 -0.1284557871 -2.7969896646 0 5.3824790981 -1.3650234086 -1.3195171789 0 6.0385388302 -2.2125928875 -1.4824813692 0 4.3712563638 -1.4458070537 -0.3607989217 0 4.2435292928 -2.3518892218 0.2214189811 0 2.5717267664 -1.2967983959 1.5482210678