Gaussian 16 GINC-GARGANTA ALCAMI Optimization flamprop-m CONF30 octanol EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 83 83 570 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H13ClFNO3)] C1[X(C16H13ClFNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 308.62750319999975 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2222,2.2285,-2.0993;-3.4615,2.6423,.4939;2.423,-1.9984,.1527;4.6299,.7321,.0594;2.8622,.699,-1.3036;1.2632,-.1803,.7993;2.5287,.4882,1.0833;.0483,.5545,.7235;1.3455,-1.4544,.3311;2.3585,1.865,1.716;.0685,-2.1725,.0508;3.3356,.6298,-.1986;-.4182,.9886,-.5104;-.6716,.8344,1.8772;-1.6112,1.6873,-.584;-1.8582,1.5441,1.8054;-.1527,-2.6677,-1.2303;-.8569,-2.4202,1.0598;-2.3188,1.9624,.5745;-1.3092,-3.3818,-1.5063;-2.0006,-3.1545,.7851;-2.2325,-3.6284,-.4993;3.0953,-.1341,1.779;1.8103,1.7967,2.6541;3.3408,2.2756,1.946;1.8445,2.567,1.0604;.1429,.7797,-1.4109;-.3136,.4862,2.8365;-2.4289,1.7657,2.6976;.5693,-2.4824,-2.0158;-.681,-2.0571,2.0643;-1.4867,-3.7499,-2.5085;-2.7117,-3.3555,1.5756;-3.1305,-4.1934,-.7141;5.1273,.8818,-.7598; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484820/Gau-132099.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484820/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flamprop-m CONF30 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7212 1.3321 1.2202 1.3236 0.9701 1.2041 1.4591 1.4218 1.3599 1.5248 1.5214 1.0919 1.3887 1.3884 1.4916 1.0886 1.0893 1.0895 1.3911 1.3914 1.3844 1.0815 1.3844 1.0815 1.3851 1.3792 1.0821 1.387 1.083 1.3866 1.0825 1.3883 1.0823 1.3885 1.0822 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 110.409 120.9776 116.3425 121.1696 113.4296 109.7951 108.2393 108.9516 107.9485 108.3432 119.7322 120.1993 120.0682 121.4308 120.9262 117.6416 110.9227 109.1068 112.6345 107.203 108.7496 108.0391 118.7224 121.2506 119.9159 123.9792 111.1953 124.7529 119.637 120.3416 120.0209 120.3115 120.0292 119.654 120.7595 119.5053 119.734 119.2066 120.9509 119.8404 119.9439 120.0731 119.9755 119.9422 120.3452 119.704 119.2744 119.6888 121.0369 120.1086 119.7481 120.1426 120.1207 119.7093 120.17 119.948 120.0358 120.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 0.8443 -176.1838 18.8286 -103.3227 138.5926 -175.0322 62.8166 -55.2682 95.0784 -85.1032 -70.3904 109.428 -0.4702 179.0901 165.6405 -14.7992 59.1348 177.0093 -63.0231 -178.2463 -60.3717 59.5959 -60.7948 57.0797 177.0473 -155.606 27.3934 79.6154 -97.3852 -37.5857 145.4137 179.0757 -0.6602 -0.7429 179.5212 -179.6878 -0.5266 0.13 179.2912 -57.889 118.2739 122.5484 -61.2887 177.6454 -3.3502 1.43 -179.5656 -176.4226 2.5057 -0.3049 178.6234 -179.5399 0.863 0.1969 -179.4002 0.3584 179.8361 -178.8059 0.6717 -0.0038 -179.9791 179.5984 -0.3769 179.7887 -0.2361 0.3052 -179.7197 -1.4142 178.8733 179.5805 -0.1321 -0.8387 179.2362 -179.774 0.3009 0.2718 -179.4555 179.9832 0.2558 0.8573 -179.4153 -179.2179 0.5095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 592 A 570 A 913 592 1958.3294939722 35 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= 570 RedAO= T EigKep= 1.11D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.17D-07 NBFU= 568 Berny optimization. local minimum Step number 16 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00368 0.00447 0.00935 0.01480 0.01713 0.01920 0.02010 0.02144 0.02227 0.02242 0.02245 0.02248 0.02250 0.02254 0.02258 0.02262 0.02276 0.02285 0.02289 0.02316 0.02320 0.02340 0.02361 0.02720 0.02800 0.04806 0.05191 0.05435 0.05492 0.05791 0.05849 0.06596 0.14840 0.15807 0.15851 0.15981 0.15998 0.16000 0.16002 0.16004 0.16006 0.16057 0.16122 0.16259 0.18757 0.20151 0.20706 0.21704 0.22014 0.22108 0.22750 0.23592 0.24389 0.24486 0.24860 0.24994 0.25032 0.25257 0.25943 0.27033 0.27839 0.30115 0.31038 0.32081 0.33326 0.34688 0.34850 0.34977 0.35208 0.35379 0.35652 0.35710 0.35722 0.35737 0.35760 0.35824 0.35962 0.38388 0.40361 0.43052 0.43143 0.43432 0.43785 0.44197 0.47137 0.47347 0.47611 0.47693 0.47938 0.48167 0.48963 0.50591 0.53411 0.54009 0.56989 0.61549 0.93965 1.03104 -1.40108271e-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 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 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 3.30964 2.55449 2.33010 2.53587 1.83813 2.28663 2.78645 2.71868 2.59642 2.89383 2.89018 2.06013 2.63486 2.63475 2.83011 2.06123 2.06205 2.06249 2.64275 2.64269 2.62638 2.04299 2.62727 2.04490 2.62973 2.61673 2.04669 2.63167 2.04851 2.63233 2.04638 2.63711 2.04916 2.63681 2.04913 2.04940 1.90695 2.09812 2.02331 2.11778 1.98699 1.91979 1.87361 1.91233 1.89977 1.86714 2.08374 2.09858 2.10086 2.11137 2.10363 2.06818 1.92452 1.89675 1.95440 1.88980 1.90197 1.89509 2.05835 2.13180 2.09173 2.15669 1.93798 2.18803 2.08753 2.09400 2.10164 2.09510 2.09200 2.09595 2.10053 2.09738 2.08527 2.08019 2.12363 2.07928 2.09507 2.08552 2.10254 2.09328 2.09626 2.09356 2.08877 2.07718 2.11723 2.09538 2.09083 2.09697 2.09703 2.08939 2.09676 2.09351 2.09519 2.09447 0.00335 -3.10631 0.50135 -1.65244 2.60518 -2.95023 1.17917 -0.84640 1.66606 -1.48167 -1.14853 1.98693 0.01064 -3.13639 2.83847 -0.30856 1.02202 3.09087 -1.09892 -3.10333 -1.03448 1.05892 -1.06707 1.00178 3.09517 -2.76869 0.40554 1.31767 -1.79129 -0.73906 2.43516 3.11610 -0.01846 -0.01935 3.12927 -3.12971 -0.00557 0.00569 3.12983 -0.87503 2.21156 2.27197 -0.92462 3.11291 -0.04043 0.02501 -3.12833 -3.09084 0.03691 -0.00527 3.12248 -3.12234 0.01924 0.01219 -3.12942 0.00793 3.13518 -3.11618 0.01107 -0.00190 3.13590 3.13971 -0.00568 3.12985 -0.00797 0.00224 -3.13559 -0.02319 3.12218 3.13027 -0.00755 -0.01629 3.12828 3.13912 0.00050 0.00162 -3.13465 3.13942 0.00315 0.01816 -3.12875 -3.12642 0.00986 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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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-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00004 -0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00002 0.00005 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00010 -0.00017 -0.00008 -0.00014 -0.00024 -0.00015 -0.00021 0.00014 0.00014 0.00022 0.00022 -0.00009 -0.00011 -0.00016 -0.00018 0.00007 0.00007 0.00007 0.00002 0.00002 0.00001 0.00005 0.00005 0.00004 0.00049 0.00058 0.00053 0.00063 0.00052 0.00061 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00018 0.00017 0.00020 0.00019 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 3.30964 2.55449 2.33010 2.53587 1.83813 2.28663 2.78646 2.71867 2.59643 2.89383 2.89018 2.06012 2.63485 2.63475 2.83010 2.06123 2.06206 2.06249 2.64276 2.64269 2.62638 2.04299 2.62727 2.04490 2.62974 2.61673 2.04669 2.63167 2.04851 2.63233 2.04638 2.63711 2.04916 2.63681 2.04913 2.04940 1.90695 2.09814 2.02327 2.11778 1.98699 1.91978 1.87361 1.91227 1.89979 1.86719 2.08372 2.09859 2.10086 2.11135 2.10364 2.06819 1.92454 1.89673 1.95439 1.88980 1.90198 1.89510 2.05835 2.13181 2.09172 2.15670 1.93799 2.18801 2.08753 2.09400 2.10163 2.09510 2.09200 2.09596 2.10053 2.09738 2.08527 2.08019 2.12362 2.07928 2.09507 2.08551 2.10254 2.09328 2.09627 2.09356 2.08876 2.07718 2.11723 2.09538 2.09083 2.09697 2.09703 2.08939 2.09676 2.09351 2.09519 2.09447 0.00336 -3.10621 0.50118 -1.65252 2.60504 -2.95047 1.17901 -0.84661 1.66619 -1.48153 -1.14832 1.98714 0.01055 -3.13650 2.83831 -0.30873 1.02210 3.09095 -1.09885 -3.10331 -1.03446 1.05893 -1.06702 1.00183 3.09522 -2.76820 0.40612 1.31820 -1.79066 -0.73854 2.43577 3.11609 -0.01848 -0.01936 3.12926 -3.12971 -0.00557 0.00568 3.12983 -0.87485 2.21173 2.27217 -0.92443 3.11291 -0.04043 0.02501 -3.12833 -3.09084 0.03691 -0.00528 3.12247 -3.12234 0.01924 0.01220 -3.12940 0.00793 3.13518 -3.11617 0.01108 -0.00190 3.13591 3.13970 -0.00568 3.12985 -0.00798 0.00224 -3.13560 -0.02319 3.12218 3.13027 -0.00755 -0.01629 3.12828 3.13913 0.00051 0.00162 -3.13465 3.13942 0.00316 0.01816 -3.12876 -3.12641 0.00985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001263 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.535954e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7514 1.3518 1.233 1.3419 0.9727 1.21 1.4745 1.4387 1.374 1.5313 1.5294 1.0902 1.3943 1.3942 1.4976 1.0908 1.0912 1.0914 1.3985 1.3985 1.3898 1.0811 1.3903 1.0821 1.3916 1.3847 1.0831 1.3926 1.084 1.393 1.0829 1.3955 1.0844 1.3953 1.0844 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 109.2603 120.2134 115.9271 121.34 113.846 109.9956 107.3497 109.5685 108.8486 106.9793 119.3894 120.2395 120.3702 120.9725 120.5289 118.4978 110.2671 108.6756 111.9786 108.2778 108.9751 108.5809 117.935 122.1432 119.847 123.5695 111.038 125.3647 119.6065 119.9772 120.4151 120.0405 119.8626 120.0893 120.3515 120.1711 119.4774 119.1859 121.6748 119.1342 120.0385 119.4912 120.4669 119.9358 120.1071 119.9523 119.6775 119.0136 121.3086 120.0565 119.7958 120.1473 120.1509 119.7134 120.1355 119.9494 120.0457 120.0042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 0.1918 -177.9783 28.7252 -94.6779 149.2658 -169.0357 67.5613 -48.4951 95.458 -84.8935 -65.806 113.8425 0.6096 -179.7017 162.6324 -17.6789 58.5576 177.094 -62.9635 -177.8074 -59.2711 60.6715 -61.1385 57.3979 177.3404 -158.6341 23.2355 75.497 -102.6333 -42.345 139.5246 178.5392 -1.0578 -1.1089 179.2941 -179.3194 -0.3192 0.3257 179.3259 -50.1356 126.7132 130.1742 -52.9769 178.3567 -2.3163 1.4328 -179.2402 -177.0924 2.1149 -0.3021 178.9051 -178.8969 1.1023 0.6982 -179.3025 0.4542 179.6324 -178.5437 0.6345 -0.1089 179.6738 179.8919 -0.3254 179.3275 -0.4567 0.1281 -179.6561 -1.3285 178.888 179.3512 -0.4324 -0.9332 179.2371 179.8583 0.0286 0.0928 -179.6022 179.8756 0.1806 1.0406 -179.2643 -179.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0421492284 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2222,2.2285,-2.0993;-3.4615,2.6423,.4939;2.4231,-1.9984,.1527;4.6299,.7321,.0594;2.8622,.699,-1.3036;1.2632,-.1803,.7993;2.5287,.4882,1.0833;.0483,.5545,.7235;1.3455,-1.4544,.3311;2.3585,1.865,1.716;.0685,-2.1725,.0508;3.3356,.6298,-.1986;-.4182,.9886,-.5104;-.6716,.8344,1.8772;-1.6112,1.6873,-.584;-1.8582,1.5441,1.8054;-.1527,-2.6677,-1.2303;-.8569,-2.4202,1.0598;-2.3188,1.9624,.5745;-1.3092,-3.3818,-1.5063;-2.0005,-3.1545,.7851;-2.2325,-3.6284,-.4993;3.0953,-.1341,1.779;1.8103,1.7967,2.6541;3.3408,2.2756,1.946;1.8445,2.567,1.0604;.1429,.7797,-1.4109;-.3136,.4862,2.8365;-2.4289,1.7658,2.6976;.5693,-2.4824,-2.0159;-.681,-2.0571,2.0643;-1.4867,-3.7499,-2.5085;-2.7117,-3.3555,1.5756;-3.1305,-4.1934,-.7141;5.1273,.8818,-.7598; 0.000000 2.903663 0.000000 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4.874013 2.789605 1.392969 5.123436 2.416321 0.000000 6.061834 6.589026 4.997324 8.237472 6.757678 5.122472 6.541572 4.994081 4.288088 7.572301 2.791761 7.067482 4.985894 5.436987 5.397967 5.833554 2.415272 2.416578 5.802138 1.395501 1.395338 0.000000 7.030290 7.345927 2.462891 2.480334 3.181037 2.078801 1.090173 3.349752 2.582096 2.147601 4.022005 2.121653 4.355734 4.003667 5.617189 5.348484 5.041909 4.679159 6.014941 6.348655 6.063837 6.782478 0.000000 6.560582 6.016382 4.534065 3.967875 4.299949 2.775372 2.166095 3.013856 4.006596 1.090757 5.076753 3.454564 4.159720 2.854046 4.962475 3.927998 6.314652 5.219402 4.852197 7.433888 6.535586 7.530553 2.491212 0.000000 7.065062 7.081320 4.716864 2.715419 3.700473 3.436147 2.146126 3.962564 4.544327 1.091190 5.877469 2.710983 4.782606 4.270197 5.717520 5.289020 6.915149 6.375626 5.921420 8.184516 7.739266 8.547312 2.443329 1.768336 0.000000 5.396524 5.371277 4.737025 3.467607 3.272382 2.834309 2.187984 2.722647 4.160421 1.091423 5.223955 2.772173 3.321159 3.021196 4.055059 3.805415 6.225083 5.630446 4.247780 7.373064 6.888457 7.664260 3.070556 1.776271 1.772252 0.000000 2.880947 4.517297 3.863210 4.646979 2.588474 2.659540 3.472264 2.149239 3.030142 4.144552 3.252522 3.332988 1.081103 3.397543 2.149822 3.876255 3.528375 4.041155 3.386744 4.455744 4.884839 5.057318 4.399790 4.704993 4.998373 3.716493 0.000000 5.619139 4.501464 4.658647 5.683239 5.157795 2.674982 3.351657 2.148808 3.654272 3.114643 3.990816 4.717193 3.397724 1.082116 3.867911 2.147651 5.313487 3.546752 3.376859 6.086173 4.635011 5.803894 3.764680 2.447585 4.110595 3.249015 4.287820 0.000000 4.863062 2.578478 6.733986 7.562395 6.585644 4.618055 5.400084 3.404532 5.571794 4.893462 5.483769 6.477203 3.877939 2.165013 3.391476 1.083059 6.551066 4.819575 2.133251 6.975543 5.401056 6.465648 6.066509 4.371821 5.863879 4.488723 4.959018 2.501587 0.000000 5.684081 7.244330 2.776002 5.633531 4.132746 3.782302 4.761719 4.287129 2.661325 6.137235 2.150230 4.624976 4.095881 5.449545 5.134881 6.277562 1.084025 3.399629 6.128433 2.155319 3.873570 3.400711 5.011355 6.548790 6.872587 6.286665 3.498035 5.916576 7.242827 0.000000 5.981372 5.528859 3.753277 6.431389 5.574703 2.931777 4.225980 2.905547 2.758705 4.908633 2.155835 5.359137 3.824815 2.825263 4.493241 3.694683 3.402711 1.082900 4.427727 3.874655 2.149258 3.397174 4.354568 4.538703 5.887871 5.211338 4.382553 2.703776 4.195805 4.294465 0.000000 6.215854 7.619151 4.994380 8.071394 6.426447 5.671241 6.915113 5.755960 4.630043 8.154201 3.399135 6.981978 5.409134 6.609543 5.975818 7.094300 2.148497 3.876124 6.794787 1.084369 3.400079 2.154821 7.186573 8.385607 9.021114 8.204631 5.037614 7.121921 7.917851 2.481120 4.959016 0.000000 6.527189 6.052699 5.582740 8.643136 7.442000 5.143697 6.555204 4.829736 4.679581 7.276711 3.397948 7.488682 5.229943 4.702989 5.467695 4.984216 3.873884 2.147919 5.347237 3.399974 1.084355 2.154537 6.734524 6.930682 8.295049 7.422352 5.707600 4.805108 5.303152 4.957803 2.471114 4.297600 0.000000 6.619639 7.081279 6.057771 9.310242 7.778099 6.185509 7.615592 5.968642 5.372487 8.611898 3.876250 8.132421 5.879998 6.317254 6.123787 6.561728 3.397896 3.398610 6.457859 2.153846 2.153259 1.084495 7.860854 8.538987 9.602371 8.668116 5.965090 6.690956 7.108295 4.297516 4.291728 2.483096 2.482069 0.000000 7.407919 8.705864 4.186631 0.972695 2.333598 4.331616 3.223808 5.246645 4.661003 3.850165 6.035429 1.899478 5.435094 6.312204 6.634150 7.365593 6.438395 7.148794 7.493491 7.809121 8.406008 8.695712 3.412032 4.855096 3.518943 4.122866 4.906316 6.515121 8.261464 5.850486 7.176953 8.305622 9.285522 9.748733 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6303,-1.8158,2.0583;-3.5733,-2.4992,-.6636;2.5596,1.8457,.0687;4.4503,-1.1993,.7101;2.4663,-.9043,1.7286;1.3536,.0641,-.6546;2.609,-.7081,-.6976;.0853,-.6151,-.6591;1.4644,1.3681,-.2361;2.4826,-2.0558,-1.4137;.2235,2.2034,-.1642;3.1358,-.9293,.721;-.5554,-.876,.5515;-.5,-1.0016,-1.8641;-1.795,-1.5046,.5508;-1.7324,-1.6451,-1.8644;-.0211,2.9129,1.0159;-.6455,2.34,-1.2513;-2.3689,-1.8856,-.6584;-1.1441,3.7303,1.1178;-1.7548,3.1768,-1.1536;-2.0119,3.8641,.0332;3.3473,-.0995,-1.2202;2.1443,-1.908,-2.4401;3.465,-2.5299,-1.4421;1.7878,-2.7256,-.904;-.0905,-.5837,1.4827;-.0007,-.7852,-2.7994;-2.2137,-1.9515,-2.785;.663,2.8123,1.8506;-.4504,1.8063,-2.1731;-1.3397,4.2645,2.0409;-2.4194,3.2896,-2.003;-2.8828,4.5057,.1106;4.751,-1.3666,1.6199; 0.2845092 0.2367653 0.1695897 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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 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= 570 RedAO= T EigKep= 1.22D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.15D-07 NBFU= 568 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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 1 -9.68056574e-02 -8.29412026e-01 -1.74689018e+00 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 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004479288 0.004073376 -0.013913260 -0.013358081 0.007536957 0.000792766 0.017535728 -0.009067360 -0.002249527 0.013445859 0.000760831 0.005561887 -0.005159677 0.001242481 -0.011998198 0.000928568 -0.001191653 0.002325775 0.003810388 0.002065246 0.005431411 -0.004923178 0.003376649 0.000168654 -0.012705459 0.001124702 0.000207593 0.001102268 0.004987216 0.002684012 0.001688847 -0.000650479 0.000179798 -0.004941389 -0.000529589 0.004822844 0.003190256 -0.000949496 -0.003799531 0.000782989 -0.001025615 0.004798310 0.003023035 -0.002006382 0.004268767 -0.001767273 0.000537699 0.005149044 0.002515961 0.000736031 -0.004411586 0.000131802 0.000963266 0.005210803 0.007293076 -0.004380956 0.002251149 -0.000456564 -0.001558156 -0.004549645 -0.003151539 -0.000922142 0.003408783 -0.004571850 -0.002624811 -0.000902107 0.000519059 -0.001114405 -0.002074350 -0.001298218 -0.000965866 0.000845163 0.002124043 -0.000131587 -0.000548289 -0.001295105 -0.000031207 -0.001493256 0.000781215 -0.000418494 0.000184132 0.000815718 -0.000423318 0.000333729 -0.001328335 0.000728994 -0.000084069 0.001342708 0.000484762 -0.000008867 0.000620926 0.001037591 0.000386521 -0.000243723 -0.000554684 -0.001426894 -0.001070078 -0.000343449 0.001141941 -0.001320466 -0.000751185 -0.000313219 0.000417779 -0.000014966 -0.002380284 0.017535728 0.004299303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1458.38648154123 -1458.38648240014 -0.000000858910 -1458.38648240396 -0.000000003818 -1458.38648241105 -0.000000007088 -1458.38648241239 -0.000000001342 -1458.38648241274 -0.000000000352 -1458.38648241263 0.000000000116 -1458.38648241255 0.000000000075 -1458.38648241269 -0.000000000137 -1458.38648241 9 1.453309411766e+03 -7.317951238972e+03 2.460593558036e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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) PT45306S 2024-09-11T23:29:57.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.366735 -0.166206 -0.317934 -0.207732 -0.372541 0.536607 -0.305177 0.074378 -1.180720 -0.639875 1.541363 0.335022 -0.557340 -0.327548 0.514986 -0.025809 -0.137147 -0.194092 -0.806055 -0.108178 -0.376627 -0.137400 0.241876 0.185587 0.183103 0.189766 0.200814 0.180945 0.177710 0.163435 0.155109 0.160133 0.159258 0.160429 0.333127 -0.00000 -101.56932 -24.70996 -19.18108 -19.12963 -19.11005 -14.36501 -10.32059 -10.29233 -10.28284 -10.25518 -10.23589 -10.23377 -10.20101 -10.19860 -10.19682 -10.19490 -10.18485 -10.18333 -10.18141 -10.18047 -10.17990 -10.17305 -9.48376 -7.24854 -7.23856 -7.23811 -1.24925 -1.12464 -1.06153 -1.03663 -0.96436 -0.90818 -0.86850 -0.85613 -0.80255 -0.77293 -0.76270 -0.75603 -0.75503 -0.68251 -0.66058 -0.64766 -0.64026 -0.61671 -0.60407 -0.57137 -0.56577 -0.54601 -0.53746 -0.51795 -0.51100 -0.49496 -0.49274 -0.48994 -0.47356 -0.46711 -0.46299 -0.45524 -0.45187 -0.44239 -0.43612 -0.42911 -0.42630 -0.42362 -0.40951 -0.40171 -0.39934 -0.38706 -0.37831 -0.37510 -0.37004 -0.36389 -0.35441 -0.34891 -0.34073 -0.33225 -0.30314 -0.29297 -0.28260 -0.27209 -0.26824 -0.26204 -0.25171 -0.04977 -0.03933 -0.02843 -0.01844 -0.01456 -0.00678 0.00203 0.01130 0.01552 0.01678 0.02413 0.03133 0.03447 0.03922 0.04133 0.04680 0.05282 0.05638 0.05994 0.06329 0.06835 0.06981 0.07649 0.07758 0.08606 0.08888 0.09573 0.09690 0.10257 0.10592 0.11070 0.11166 0.11476 0.12023 0.12198 0.12522 0.12590 0.12958 0.13420 0.13999 0.14122 0.14625 0.14832 0.15658 0.15738 0.16077 0.16198 0.16378 0.16789 0.17123 0.17204 0.17336 0.17956 0.18076 0.18602 0.18801 0.19009 0.19583 0.19824 0.20273 0.20385 0.20669 0.20801 0.21290 0.21394 0.22029 0.22257 0.22734 0.22894 0.22989 0.23380 0.23806 0.23860 0.24432 0.24604 0.24733 0.25002 0.25392 0.25630 0.25914 0.26448 0.26539 0.26797 0.27140 0.27624 0.28285 0.28383 0.28792 0.29066 0.29397 0.30045 0.30089 0.30415 0.30803 0.31124 0.31497 0.31996 0.32289 0.32880 0.33220 0.33531 0.33843 0.33944 0.34818 0.35186 0.35595 0.35766 0.36008 0.36599 0.37092 0.37276 0.37784 0.38294 0.38614 0.39769 0.40900 0.40997 0.41216 0.41819 0.42359 0.42462 0.44374 0.44845 0.45661 0.46155 0.47060 0.47229 0.48170 0.48848 0.50243 0.50669 0.51954 0.52485 0.53454 0.54695 0.54896 0.55229 0.56236 0.56465 0.56635 0.58003 0.58148 0.58611 0.59475 0.59715 0.60296 0.61061 0.61670 0.62261 0.62870 0.63186 0.64001 0.64720 0.65799 0.66046 0.66750 0.67297 0.68260 0.68551 0.68843 0.69869 0.70086 0.70516 0.71057 0.71414 0.72052 0.72584 0.73074 0.73524 0.73688 0.74161 0.75066 0.76269 0.76590 0.76920 0.78023 0.78061 0.78401 0.79330 0.80079 0.80391 0.81002 0.82274 0.83413 0.84222 0.84560 0.85045 0.85529 0.86072 0.86441 0.87175 0.88347 0.89345 0.90110 0.90362 0.91264 0.92091 0.93319 0.93849 0.95075 0.95896 0.96842 0.97438 0.99033 0.99858 1.00686 1.01411 1.02767 1.03670 1.04146 1.05072 1.06193 1.07380 1.08210 1.09044 1.10764 1.11217 1.11505 1.12750 1.13181 1.13499 1.14366 1.15429 1.16785 1.18226 1.18820 1.20154 1.20970 1.22073 1.23495 1.23717 1.25581 1.26478 1.27305 1.27927 1.28705 1.29078 1.30693 1.31266 1.33483 1.34477 1.36010 1.38430 1.40228 1.41741 1.44099 1.44698 1.45938 1.47270 1.48373 1.49534 1.50634 1.50835 1.51829 1.52310 1.53174 1.54028 1.54802 1.55461 1.56346 1.56670 1.57569 1.58435 1.58572 1.59450 1.60018 1.61907 1.62416 1.63304 1.63901 1.64499 1.65503 1.66041 1.66738 1.68476 1.68737 1.70170 1.70646 1.71742 1.72801 1.73903 1.75232 1.75572 1.77519 1.78442 1.79799 1.80084 1.80960 1.81268 1.83238 1.84290 1.85017 1.86863 1.87504 1.90030 1.90234 1.91264 1.91707 1.93430 1.94723 1.95313 1.95778 1.95933 1.96596 1.97180 1.97473 1.99510 2.00631 2.01782 2.02985 2.03721 2.04540 2.05085 2.05421 2.06844 2.08423 2.08814 2.09764 2.10939 2.13421 2.15235 2.16001 2.18291 2.19324 2.22099 2.24505 2.25652 2.26902 2.28192 2.28854 2.30860 2.32922 2.35399 2.36128 2.38230 2.40449 2.40836 2.42687 2.43810 2.44702 2.46640 2.49640 2.51508 2.53847 2.55533 2.55762 2.56810 2.58979 2.60260 2.62526 2.63153 2.64083 2.65252 2.66976 2.67813 2.68550 2.70387 2.71716 2.73350 2.73403 2.74762 2.75085 2.75693 2.77023 2.77800 2.78295 2.80486 2.81262 2.82028 2.82393 2.82921 2.83557 2.85394 2.85924 2.86231 2.86693 2.87743 2.88569 2.90385 2.91806 2.92756 2.93611 2.93807 2.95739 2.96821 2.98513 3.00263 3.01278 3.02606 3.04783 3.06146 3.10955 3.11465 3.13111 3.13799 3.15855 3.17714 3.19674 3.20327 3.22617 3.23473 3.25980 3.32847 3.34759 3.36063 3.37694 3.39089 3.41461 3.42096 3.45610 3.51001 3.52513 3.55219 3.56510 3.57736 3.62047 3.64167 3.65050 3.67690 3.68941 3.73178 3.77062 3.80122 3.80541 3.81876 3.85887 3.89321 3.90702 3.96777 3.97916 3.99702 4.03735 4.07134 4.09349 4.09758 4.12010 4.15398 4.16068 4.16742 4.17601 4.24251 4.30767 4.84472 4.84909 4.85091 4.89582 5.00291 5.02137 5.08356 5.14648 5.22164 5.27249 5.39891 5.61773 5.79349 5.87100 6.32717 6.43638 6.72353 9.78973 23.53831 23.66400 23.80567 23.86117 23.89402 23.92317 23.92883 23.96395 23.98538 23.99461 24.03318 24.07590 24.08551 24.09552 24.16618 24.19190 25.86288 26.16931 26.69001 35.59483 49.88155 50.01106 50.03823 66.78810 215.78523 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.386795 -0.177926 -0.332260 -0.221911 -0.362613 0.531832 -0.308475 -0.082846 -1.059737 -0.646702 1.621038 0.331845 -0.559564 -0.249949 0.573425 -0.041916 -0.116422 -0.308941 -0.793464 -0.190820 -0.369218 -0.135780 0.240616 0.185312 0.183512 0.190138 0.203344 0.180545 0.181294 0.165887 0.163339 0.162768 0.161519 0.162996 0.332338 -0.00000 7.36894059e-03 -7.59453228e-01 -1.74831721e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0187 -1.9303 -4.4438 4.8450 -137.6335 -136.1052 -121.1327 -25.3890 4.5274 6.6318 -6.0097 -4.4814 10.4911 -25.3890 4.5274 6.6318 64.6978 -27.4125 -19.7935 -20.1103 -25.8555 18.1638 4.6505 -7.5392 12.0252 -9.3087 -3861.8416 -3564.6912 -1221.3342 -279.4081 214.4177 -180.0960 68.1941 50.3797 37.1306 -1238.6065 -759.0877 -746.9923 -60.0762 20.8585 -3.0429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1458.3864824 2.543E-9 5.071E-6 -1.1050602,-6.8154542,7.9205144,18.2856705,-2.8070914,6.3600166 C01 [X(C16H13Cl1F1N1O3)] -0.1501013 0.631927 1.7920866 0.000008072 0.000003944 -0.000001974 0.000010476 0.000004055 -0.000005236 -0.000001943 -0.000000230 0.000003886 -0.000005646 -0.000012066 0.000004339 -0.000001669 -0.000002895 -0.000004991 -0.000006791 0.000002404 0.000000155 0.000002125 -0.000007040 0.000007512 0.000002911 0.000000356 -0.000004411 -0.000003470 -0.000011027 -0.000005701 0.000001567 -0.000001070 0.000002397 -0.000005210 0.000003755 0.000012105 0.000016925 -0.000006089 0.000014426 0.000004192 0.000000094 0.000005183 -0.000000046 0.000002983 0.000001555 0.000007011 0.000002134 -0.000006168 0.000004775 0.000002872 -0.000007605 -0.000003305 -0.000001978 -0.000004834 -0.000002397 0.000004258 -0.000003596 -0.000002533 0.000008617 0.000001023 -0.000002133 0.000003855 -0.000000884 -0.000007433 0.000002128 -0.000005970 -0.000005566 0.000005434 0.000000580 -0.000002135 -0.000005469 0.000002820 0.000000037 -0.000003127 0.000000671 0.000003552 -0.000006723 0.000002558 0.000003673 -0.000003926 0.000001263 0.000004229 -0.000000168 -0.000001470 -0.000001670 0.000001912 -0.000001226 0.000000306 0.000006095 -0.000003513 -0.000001796 -0.000001601 0.000001887 -0.000005356 0.000000249 -0.000001407 -0.000003358 0.000002486 -0.000001206 -0.000006492 0.000006458 -0.000002759 -0.000005944 0.000006519 -0.000003208 0.000005045 -0.000007198 0.000003800 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2395,2.1588,-2.1608;-3.4519,2.7175,.4818;2.4241,-2.0113,.1109;4.5746,.9214,-.0706;2.7104,.8479,-1.3276;1.2611,-.1998,.8305;2.5507,.4714,1.0762;.0489,.5702,.7444;1.3345,-1.4758,.3262;2.4295,1.7711,1.877;.0584,-2.2089,.0485;3.2558,.7518,-.2517;-.4249,.9628,-.5068;-.6485,.9137,1.9018;-1.6115,1.6807,-.5973;-1.827,1.6459,1.8129;-.0907,-2.8134,-1.2037;-.9407,-2.3562,1.0159;-2.2985,2.0175,.5651;-1.2452,-3.5353,-1.4963;-2.0834,-3.0988,.7275;-2.2425,-3.6799,-.531;3.1799,-.2259,1.6297;1.9628,1.5772,2.8436;3.4308,2.1673,2.0538;1.8459,2.5252,1.346;.127,.7028,-1.3993;-.2791,.5954,2.8679;-2.3929,1.922,2.6941;.6929,-2.7057,-1.945;-.8215,-1.9048,1.993;-1.3646,-3.9872,-2.4748;-2.8501,-3.2211,1.4845;-3.1386,-4.2475,-.7569;4.9916,1.1293,-.9244; Gaussian 16 GINC-GARGANTA ALCAMI Optimization flamprop-m CONF30 octanol EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2395,2.1588,-2.1608;-3.4519,2.7175,.4818;2.4241,-2.0113,.1109;4.5746,.9214,-.0706;2.7104,.8479,-1.3276;1.2611,-.1998,.8305;2.5507,.4714,1.0762;.0489,.5702,.7444;1.3345,-1.4758,.3262;2.4295,1.7711,1.877;.0584,-2.2089,.0485;3.2558,.7518,-.2517;-.4249,.9628,-.5068;-.6485,.9137,1.9018;-1.6115,1.6807,-.5973;-1.827,1.6459,1.8129;-.0907,-2.8134,-1.2037;-.9407,-2.3562,1.0159;-2.2985,2.0175,.5651;-1.2452,-3.5353,-1.4963;-2.0834,-3.0988,.7275;-2.2425,-3.6799,-.531;3.1799,-.2259,1.6297;1.9628,1.5772,2.8436;3.4308,2.1673,2.0538;1.8459,2.5252,1.346;.127,.7028,-1.3993;-.2791,.5954,2.8679;-2.3929,1.922,2.6941;.6929,-2.7057,-1.945;-.8215,-1.9048,1.993;-1.3646,-3.9872,-2.4748;-2.8501,-3.2211,1.4845;-3.1386,-4.2475,-.7569;4.9916,1.1293,-.9244; Optimization flamprop-m CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7514 1.3518 1.233 1.3419 0.9727 1.21 1.4745 1.4387 1.374 1.5313 1.5294 1.0902 1.3943 1.3942 1.4976 1.0908 1.0912 1.0914 1.3985 1.3985 1.3898 1.0811 1.3903 1.0821 1.3916 1.3847 1.0831 1.3926 1.084 1.393 1.0829 1.3955 1.0844 1.3953 1.0844 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 109.2603 120.2134 115.9271 121.34 113.846 109.9956 107.3497 109.5685 108.8486 106.9793 119.3894 120.2395 120.3702 120.9725 120.5289 118.4978 110.2671 108.6756 111.9786 108.2778 108.9751 108.5809 117.935 122.1432 119.847 123.5695 111.038 125.3647 119.6065 119.9772 120.4151 120.0405 119.8626 120.0893 120.3515 120.1711 119.4774 119.1859 121.6748 119.1342 120.0385 119.4912 120.4669 119.9358 120.1071 119.9523 119.6775 119.0136 121.3086 120.0565 119.7958 120.1473 120.1509 119.7134 120.1355 119.9494 120.0457 120.0042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 0.1918 -177.9783 28.7252 -94.6779 149.2658 -169.0357 67.5613 -48.4951 95.458 -84.8935 -65.806 113.8425 0.6096 -179.7017 162.6324 -17.6789 58.5576 177.094 -62.9635 -177.8074 -59.2711 60.6715 -61.1385 57.3979 177.3404 -158.6341 23.2355 75.497 -102.6333 -42.345 139.5246 178.5392 -1.0578 -1.1089 179.2941 -179.3194 -0.3192 0.3257 179.3259 -50.1356 126.7132 130.1742 -52.9769 178.3567 -2.3163 1.4328 -179.2402 -177.0924 2.1149 -0.3021 178.9051 -178.8969 1.1023 0.6982 -179.3025 0.4542 179.6324 -178.5437 0.6345 -0.1089 179.6738 179.8919 -0.3254 179.3275 -0.4567 0.1281 -179.6561 -1.3285 178.888 179.3512 -0.4324 -0.9332 179.2371 179.8583 0.0286 0.0928 -179.6022 179.8756 0.1806 1.0406 -179.2643 -179.1304 0.5647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00331 0.00368 0.00918 0.01290 0.01326 0.01462 0.01624 0.01719 0.01740 0.01775 0.01781 0.01829 0.02111 0.02180 0.02208 0.02380 0.02439 0.02468 0.02560 0.02704 0.02708 0.02866 0.02877 0.02990 0.03205 0.04449 0.04549 0.04620 0.04956 0.05402 0.05602 0.05845 0.10635 0.10793 0.11389 0.11402 0.11894 0.11905 0.12168 0.12343 0.12623 0.14284 0.14772 0.15084 0.15629 0.17108 0.17759 0.17843 0.18127 0.18688 0.19011 0.19205 0.19271 0.19378 0.19729 0.21066 0.21325 0.22292 0.22927 0.23501 0.25577 0.26735 0.27730 0.28637 0.29702 0.31240 0.33208 0.33738 0.33918 0.34041 0.34535 0.34971 0.35495 0.35532 0.35745 0.35853 0.35913 0.36094 0.36353 0.36655 0.37182 0.39482 0.39997 0.40373 0.41030 0.41836 0.42699 0.45238 0.46094 0.46215 0.46920 0.47104 0.48169 0.49758 0.50326 0.51626 0.74661 0.83352 Angle between quadratic step and forces= 80.61 degrees. 1 2 0.00028605 0.00000010 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.30964 2.55449 2.33010 2.53587 1.83813 2.28663 2.78645 2.71868 2.59642 2.89383 2.89018 2.06013 2.63486 2.63475 2.83011 2.06123 2.06205 2.06249 2.64275 2.64269 2.62638 2.04299 2.62727 2.04490 2.62973 2.61673 2.04669 2.63167 2.04851 2.63233 2.04638 2.63711 2.04916 2.63681 2.04913 2.04940 1.90695 2.09812 2.02331 2.11778 1.98699 1.91979 1.87361 1.91233 1.89977 1.86714 2.08374 2.09858 2.10086 2.11137 2.10363 2.06818 1.92452 1.89675 1.95440 1.88980 1.90197 1.89509 2.05835 2.13180 2.09173 2.15669 1.93798 2.18803 2.08753 2.09400 2.10164 2.09510 2.09200 2.09595 2.10053 2.09738 2.08527 2.08019 2.12363 2.07928 2.09507 2.08552 2.10254 2.09328 2.09626 2.09356 2.08877 2.07718 2.11723 2.09538 2.09083 2.09697 2.09703 2.08939 2.09676 2.09351 2.09519 2.09447 0.00335 -3.10631 0.50135 -1.65244 2.60518 -2.95023 1.17917 -0.84640 1.66606 -1.48167 -1.14853 1.98693 0.01064 -3.13639 2.83847 -0.30856 1.02202 3.09087 -1.09892 -3.10333 -1.03448 1.05892 -1.06707 1.00178 3.09517 -2.76869 0.40554 1.31767 -1.79129 -0.73906 2.43516 3.11610 -0.01846 -0.01935 3.12927 -3.12971 -0.00557 0.00569 3.12983 -0.87503 2.21156 2.27197 -0.92462 3.11291 -0.04043 0.02501 -3.12833 -3.09084 0.03691 -0.00527 3.12248 -3.12234 0.01924 0.01219 -3.12942 0.00793 3.13518 -3.11618 0.01107 -0.00190 3.13590 3.13971 -0.00568 3.12985 -0.00797 0.00224 -3.13559 -0.02319 3.12218 3.13027 -0.00755 -0.01629 3.12828 3.13912 0.00050 0.00162 -3.13465 3.13942 0.00315 0.01816 -3.12875 -3.12642 0.00986 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 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 -0.00001 -0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00010 0.00004 0.00006 -0.00002 0.00002 -0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00007 0.00020 -0.00025 -0.00012 -0.00019 -0.00033 -0.00019 -0.00027 0.00022 0.00021 0.00031 0.00030 -0.00017 -0.00021 -0.00025 -0.00028 0.00012 0.00012 0.00011 0.00004 0.00004 0.00003 0.00007 0.00008 0.00007 0.00073 0.00086 0.00079 0.00092 0.00077 0.00089 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00028 0.00029 0.00032 0.00032 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00004 -0.00000 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00010 0.00004 0.00006 -0.00002 0.00002 -0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00007 0.00020 -0.00025 -0.00012 -0.00019 -0.00033 -0.00019 -0.00027 0.00022 0.00021 0.00031 0.00030 -0.00017 -0.00021 -0.00025 -0.00028 0.00012 0.00012 0.00011 0.00004 0.00004 0.00003 0.00007 0.00008 0.00007 0.00073 0.00086 0.00079 0.00092 0.00077 0.00089 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00028 0.00029 0.00032 0.00032 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00004 -0.00000 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 3.30964 2.55447 2.33010 2.53584 1.83813 2.28665 2.78647 2.71866 2.59644 2.89383 2.89018 2.06012 2.63485 2.63475 2.83008 2.06123 2.06206 2.06249 2.64277 2.64268 2.62637 2.04299 2.62727 2.04490 2.62974 2.61673 2.04669 2.63166 2.04851 2.63234 2.04638 2.63712 2.04916 2.63680 2.04913 2.04940 1.90696 2.09815 2.02325 2.11779 1.98700 1.91978 1.87361 1.91223 1.89980 1.86720 2.08372 2.09860 2.10085 2.11133 2.10365 2.06819 1.92454 1.89672 1.95438 1.88981 1.90198 1.89510 2.05833 2.13183 2.09172 2.15670 1.93801 2.18798 2.08754 2.09400 2.10163 2.09509 2.09200 2.09595 2.10054 2.09738 2.08527 2.08020 2.12363 2.07927 2.09507 2.08551 2.10255 2.09328 2.09627 2.09355 2.08877 2.07719 2.11723 2.09538 2.09083 2.09697 2.09703 2.08938 2.09677 2.09351 2.09519 2.09447 0.00342 -3.10611 0.50110 -1.65256 2.60499 -2.95056 1.17897 -0.84667 1.66627 -1.48146 -1.14822 1.98723 0.01047 -3.13659 2.83822 -0.30884 1.02214 3.09100 -1.09881 -3.10329 -1.03443 1.05895 -1.06699 1.00186 3.09524 -2.76796 0.40639 1.31846 -1.79037 -0.73829 2.43606 3.11608 -0.01849 -0.01937 3.12925 -3.12971 -0.00556 0.00568 3.12983 -0.87475 2.21185 2.27229 -0.92430 3.11292 -0.04041 0.02501 -3.12832 -3.09085 0.03687 -0.00528 3.12244 -3.12234 0.01925 0.01220 -3.12940 0.00794 3.13518 -3.11616 0.01108 -0.00190 3.13591 3.13970 -0.00568 3.12985 -0.00798 0.00223 -3.13559 -0.02319 3.12219 3.13026 -0.00755 -0.01629 3.12827 3.13915 0.00052 0.00161 -3.13465 3.13941 0.00315 0.01817 -3.12875 -3.12640 0.00986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001867 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.668429e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 592 A 570 A 570 913 592 83 83 1945.7022409098 35 35 35 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 -0.0420712339 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.960651 0.000000 6.655810 7.551616 0.000000 7.234079 8.243508 3.641195 0.000000 5.187885 6.689033 3.213493 2.249589 0.000000 5.173500 5.553812 2.269775 3.612221 2.802767 0.000000 6.022628 6.436612 2.666845 2.369267 2.438345 1.474525 0.000000 4.024995 4.115289 3.564709 4.611820 3.384311 1.438663 2.525666 0.000000 5.671720 6.365335 1.233035 4.049922 3.166613 1.373968 2.415288 2.452293 0.000000 6.184992 6.118287 4.174428 3.019328 3.346736 2.518925 1.531348 2.896918 3.761178 0.000000 5.407189 6.064605 2.374730 5.496203 4.274381 2.468649 3.801597 2.864925 1.497628 4.980546 0.000000 5.985168 7.028144 2.908341 1.341924 1.210031 2.460822 1.529419 3.362900 2.997940 2.500606 4.367967 0.000000 2.731098 3.635801 4.164609 5.018615 3.242967 2.445944 3.406141 1.394308 3.120264 3.805707 3.256019 3.695514 0.000000 4.537235 3.623464 4.604736 5.583040 4.659954 2.456429 3.333480 1.394250 3.482004 3.195261 3.699319 4.461714 2.419453 0.000000 1.751389 2.372043 5.515323 6.254736 4.461578 3.718459 4.646242 2.406332 4.415318 4.739265 4.281863 4.967168 1.389820 2.785949 0.000000 4.027798 2.358066 5.860316 6.712072 5.575550 3.729321 4.591989 2.411977 4.685068 4.258820 4.639702 5.558422 2.795196 1.390292 2.420050 0.000000 5.500511 6.688023 2.948880 6.082538 4.611549 3.577175 4.792259 3.906868 2.482133 6.071254 1.398485 4.981588 3.854517 4.883317 4.783011 5.656819 0.000000 5.671297 5.686362 3.501323 6.506969 5.393353 3.087410 4.493251 3.101158 2.535175 5.397638 1.398452 5.373726 3.687924 3.400410 4.398774 4.175856 2.420350 0.000000 2.730148 1.351778 6.224192 6.988879 5.480776 4.202104 5.115342 2.763539 5.045656 4.912846 4.866635 5.754898 2.402408 2.393311 1.391593 1.384715 5.598259 4.601812 0.000000 5.818292 6.919569 4.285881 7.467477 5.906492 4.777071 6.089379 4.852896 3.770589 7.282858 2.417640 6.339288 4.678146 5.629991 5.305527 6.175249 1.392622 2.791770 6.016007 0.000000 6.000758 5.980239 4.677583 7.818363 6.540637 4.427197 5.860322 4.243688 3.804860 6.738214 2.416661 6.655290 4.557539 4.420214 4.982121 4.874013 2.789605 1.392969 5.123436 2.416321 0.000000 6.061834 6.589026 4.997324 8.237472 6.757678 5.122472 6.541572 4.994081 4.288088 7.572301 2.791761 7.067482 4.985894 5.436987 5.397967 5.833554 2.415272 2.416578 5.802138 1.395501 1.395338 0.000000 7.030290 7.345927 2.462891 2.480334 3.181037 2.078801 1.090173 3.349752 2.582096 2.147601 4.022005 2.121653 4.355734 4.003667 5.617189 5.348484 5.041909 4.679159 6.014941 6.348655 6.063837 6.782478 0.000000 6.560582 6.016382 4.534065 3.967875 4.299949 2.775372 2.166095 3.013856 4.006596 1.090757 5.076753 3.454564 4.159720 2.854046 4.962475 3.927998 6.314652 5.219402 4.852197 7.433888 6.535586 7.530553 2.491212 0.000000 7.065062 7.081320 4.716864 2.715419 3.700473 3.436147 2.146126 3.962564 4.544327 1.091190 5.877469 2.710983 4.782606 4.270197 5.717520 5.289020 6.915149 6.375626 5.921420 8.184516 7.739266 8.547312 2.443329 1.768336 0.000000 5.396524 5.371277 4.737025 3.467607 3.272382 2.834309 2.187984 2.722647 4.160421 1.091423 5.223955 2.772173 3.321159 3.021196 4.055059 3.805415 6.225083 5.630446 4.247780 7.373064 6.888457 7.664260 3.070556 1.776271 1.772252 0.000000 2.880947 4.517297 3.863210 4.646979 2.588474 2.659540 3.472264 2.149239 3.030142 4.144552 3.252522 3.332988 1.081103 3.397543 2.149822 3.876255 3.528375 4.041155 3.386744 4.455744 4.884839 5.057318 4.399790 4.704993 4.998373 3.716493 0.000000 5.619139 4.501464 4.658647 5.683239 5.157795 2.674982 3.351657 2.148808 3.654272 3.114643 3.990816 4.717193 3.397724 1.082116 3.867911 2.147651 5.313487 3.546752 3.376859 6.086173 4.635011 5.803894 3.764680 2.447585 4.110595 3.249015 4.287820 0.000000 4.863062 2.578478 6.733986 7.562395 6.585644 4.618055 5.400084 3.404532 5.571794 4.893462 5.483769 6.477203 3.877939 2.165013 3.391476 1.083059 6.551066 4.819575 2.133251 6.975543 5.401056 6.465648 6.066509 4.371821 5.863879 4.488723 4.959018 2.501587 0.000000 5.684081 7.244330 2.776002 5.633531 4.132746 3.782302 4.761719 4.287129 2.661325 6.137235 2.150230 4.624976 4.095881 5.449545 5.134881 6.277562 1.084025 3.399629 6.128433 2.155319 3.873570 3.400711 5.011355 6.548790 6.872587 6.286665 3.498035 5.916576 7.242827 0.000000 5.981372 5.528859 3.753277 6.431389 5.574703 2.931777 4.225980 2.905547 2.758705 4.908633 2.155835 5.359137 3.824815 2.825263 4.493241 3.694683 3.402711 1.082900 4.427727 3.874655 2.149258 3.397174 4.354568 4.538703 5.887871 5.211338 4.382553 2.703776 4.195805 4.294465 0.000000 6.215854 7.619151 4.994380 8.071394 6.426447 5.671241 6.915113 5.755960 4.630043 8.154201 3.399135 6.981978 5.409134 6.609543 5.975818 7.094300 2.148497 3.876124 6.794787 1.084369 3.400079 2.154821 7.186573 8.385607 9.021114 8.204631 5.037614 7.121921 7.917851 2.481120 4.959016 0.000000 6.527189 6.052699 5.582740 8.643136 7.442000 5.143697 6.555204 4.829736 4.679581 7.276711 3.397948 7.488682 5.229943 4.702989 5.467695 4.984216 3.873884 2.147919 5.347237 3.399974 1.084355 2.154537 6.734524 6.930682 8.295049 7.422352 5.707600 4.805108 5.303152 4.957803 2.471114 4.297600 0.000000 6.619639 7.081279 6.057771 9.310242 7.778099 6.185509 7.615592 5.968642 5.372487 8.611898 3.876250 8.132421 5.879998 6.317254 6.123787 6.561728 3.397896 3.398610 6.457859 2.153846 2.153259 1.084495 7.860854 8.538987 9.602371 8.668116 5.965090 6.690956 7.108295 4.297516 4.291728 2.483096 2.482069 0.000000 7.407919 8.705864 4.186631 0.972695 2.333598 4.331616 3.223808 5.246645 4.661003 3.850165 6.035429 1.899478 5.435094 6.312204 6.634150 7.365593 6.438395 7.148794 7.493491 7.809121 8.406008 8.695712 3.412032 4.855096 3.518943 4.122866 4.906316 6.515121 8.261464 5.850486 7.176953 8.305622 9.285522 9.748733 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6303,-1.8158,2.0583;-3.5733,-2.4992,-.6636;2.5596,1.8457,.0687;4.4503,-1.1993,.7101;2.4663,-.9043,1.7286;1.3536,.0641,-.6546;2.609,-.7081,-.6976;.0853,-.6151,-.6591;1.4644,1.3681,-.2361;2.4826,-2.0558,-1.4137;.2235,2.2034,-.1642;3.1358,-.9293,.721;-.5554,-.876,.5515;-.5,-1.0016,-1.8641;-1.795,-1.5046,.5508;-1.7324,-1.6451,-1.8644;-.0211,2.9129,1.0159;-.6455,2.34,-1.2513;-2.3689,-1.8856,-.6584;-1.1441,3.7303,1.1178;-1.7548,3.1768,-1.1536;-2.0119,3.8641,.0332;3.3473,-.0995,-1.2202;2.1443,-1.908,-2.4401;3.465,-2.5299,-1.4421;1.7878,-2.7256,-.904;-.0905,-.5837,1.4827;-.0007,-.7852,-2.7994;-2.2137,-1.9515,-2.785;.663,2.8123,1.8506;-.4504,1.8063,-2.1731;-1.3397,4.2645,2.0409;-2.4194,3.2896,-2.003;-2.8828,4.5057,.1106;4.751,-1.3666,1.6199; 0.2845092 0.2367653 0.1695897 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= 570 RedAO= T EigKep= 1.22D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.15D-07 NBFU= 568 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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.38648241260 -1458.38648241 1 1.453309412138e+03 -7.317951240223e+03 2.460593558915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10809 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= 820000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.03D-14 1.00D-09 XBig12= 2.42D+02 5.41D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.03D-14 1.00D-09 XBig12= 5.04D+01 9.07D-01. 105 vectors produced by pass 2 Test12= 4.03D-14 1.00D-09 XBig12= 4.38D-01 7.85D-02. 105 vectors produced by pass 3 Test12= 4.03D-14 1.00D-09 XBig12= 1.89D-03 3.48D-03. 105 vectors produced by pass 4 Test12= 4.03D-14 1.00D-09 XBig12= 4.80D-06 1.75D-04. 101 vectors produced by pass 5 Test12= 4.03D-14 1.00D-09 XBig12= 8.28D-09 9.08D-06. 48 vectors produced by pass 6 Test12= 4.03D-14 1.00D-09 XBig12= 1.27D-11 2.87D-07. 3 vectors produced by pass 7 Test12= 4.03D-14 1.00D-09 XBig12= 1.90D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 677 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.301 -3.136 252.763 0.149 21.266 296.296 353.863 4.927 269.968 -1.657 25.086 355.998 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31604.600S 2024-09-12T00:37:13.000 -101.56932 -24.70996 -19.18108 -19.12963 -19.11005 -14.36501 -10.32059 -10.29233 -10.28284 -10.25518 -10.23589 -10.23377 -10.20101 -10.19860 -10.19682 -10.19490 -10.18485 -10.18333 -10.18141 -10.18047 -10.17990 -10.17305 -9.48376 -7.24854 -7.23856 -7.23811 -1.24925 -1.12464 -1.06153 -1.03663 -0.96436 -0.90818 -0.86850 -0.85613 -0.80255 -0.77293 -0.76270 -0.75603 -0.75503 -0.68251 -0.66058 -0.64766 -0.64026 -0.61671 -0.60407 -0.57137 -0.56577 -0.54601 -0.53746 -0.51795 -0.51100 -0.49496 -0.49274 -0.48994 -0.47356 -0.46711 -0.46299 -0.45524 -0.45187 -0.44239 -0.43612 -0.42911 -0.42630 -0.42362 -0.40951 -0.40171 -0.39934 -0.38706 -0.37831 -0.37510 -0.37004 -0.36389 -0.35441 -0.34891 -0.34073 -0.33225 -0.30314 -0.29297 -0.28260 -0.27209 -0.26824 -0.26204 -0.25171 -0.04977 -0.03933 -0.02843 -0.01844 -0.01456 -0.00678 0.00203 0.01130 0.01552 0.01678 0.02413 0.03133 0.03447 0.03922 0.04133 0.04680 0.05282 0.05638 0.05994 0.06329 0.06835 0.06981 0.07649 0.07758 0.08606 0.08888 0.09573 0.09690 0.10257 0.10592 0.11070 0.11166 0.11476 0.12023 0.12198 0.12522 0.12590 0.12958 0.13420 0.13999 0.14122 0.14625 0.14832 0.15658 0.15738 0.16077 0.16198 0.16378 0.16789 0.17123 0.17204 0.17336 0.17956 0.18076 0.18602 0.18801 0.19009 0.19583 0.19824 0.20273 0.20385 0.20669 0.20801 0.21290 0.21394 0.22029 0.22257 0.22734 0.22894 0.22989 0.23380 0.23806 0.23860 0.24432 0.24604 0.24733 0.25002 0.25392 0.25630 0.25914 0.26448 0.26539 0.26797 0.27140 0.27624 0.28285 0.28383 0.28792 0.29066 0.29397 0.30045 0.30089 0.30415 0.30803 0.31124 0.31497 0.31996 0.32289 0.32880 0.33220 0.33531 0.33843 0.33944 0.34818 0.35186 0.35595 0.35766 0.36008 0.36599 0.37092 0.37276 0.37784 0.38294 0.38614 0.39769 0.40900 0.40997 0.41216 0.41819 0.42359 0.42462 0.44374 0.44845 0.45661 0.46155 0.47060 0.47229 0.48170 0.48848 0.50243 0.50669 0.51954 0.52485 0.53454 0.54695 0.54896 0.55229 0.56236 0.56465 0.56635 0.58003 0.58148 0.58611 0.59475 0.59715 0.60296 0.61061 0.61670 0.62261 0.62870 0.63186 0.64001 0.64720 0.65799 0.66046 0.66750 0.67297 0.68260 0.68551 0.68843 0.69869 0.70086 0.70516 0.71057 0.71414 0.72052 0.72584 0.73074 0.73524 0.73688 0.74161 0.75066 0.76269 0.76590 0.76920 0.78023 0.78061 0.78401 0.79330 0.80079 0.80391 0.81002 0.82274 0.83413 0.84222 0.84560 0.85045 0.85529 0.86072 0.86441 0.87175 0.88347 0.89345 0.90110 0.90362 0.91264 0.92091 0.93319 0.93849 0.95075 0.95896 0.96842 0.97438 0.99033 0.99858 1.00686 1.01411 1.02767 1.03670 1.04146 1.05072 1.06193 1.07380 1.08210 1.09044 1.10764 1.11217 1.11505 1.12750 1.13181 1.13499 1.14366 1.15429 1.16785 1.18226 1.18820 1.20154 1.20970 1.22073 1.23495 1.23717 1.25581 1.26478 1.27305 1.27927 1.28705 1.29078 1.30693 1.31266 1.33483 1.34477 1.36010 1.38430 1.40228 1.41741 1.44099 1.44698 1.45938 1.47270 1.48373 1.49534 1.50634 1.50835 1.51829 1.52310 1.53174 1.54028 1.54802 1.55461 1.56346 1.56670 1.57569 1.58435 1.58572 1.59450 1.60018 1.61907 1.62416 1.63304 1.63901 1.64499 1.65503 1.66041 1.66738 1.68476 1.68737 1.70170 1.70646 1.71742 1.72801 1.73903 1.75232 1.75572 1.77519 1.78442 1.79799 1.80084 1.80960 1.81268 1.83238 1.84290 1.85017 1.86863 1.87504 1.90030 1.90234 1.91264 1.91707 1.93430 1.94723 1.95313 1.95778 1.95933 1.96596 1.97180 1.97473 1.99510 2.00631 2.01782 2.02985 2.03721 2.04540 2.05085 2.05421 2.06844 2.08423 2.08814 2.09764 2.10939 2.13421 2.15235 2.16001 2.18291 2.19324 2.22099 2.24505 2.25652 2.26902 2.28192 2.28854 2.30860 2.32922 2.35399 2.36128 2.38230 2.40449 2.40836 2.42687 2.43810 2.44702 2.46640 2.49640 2.51508 2.53847 2.55533 2.55762 2.56810 2.58979 2.60260 2.62526 2.63153 2.64083 2.65252 2.66976 2.67813 2.68550 2.70387 2.71716 2.73350 2.73403 2.74762 2.75085 2.75693 2.77023 2.77800 2.78295 2.80486 2.81262 2.82028 2.82393 2.82921 2.83557 2.85394 2.85924 2.86231 2.86693 2.87743 2.88569 2.90385 2.91806 2.92756 2.93611 2.93807 2.95739 2.96821 2.98513 3.00263 3.01278 3.02606 3.04783 3.06146 3.10955 3.11465 3.13111 3.13799 3.15855 3.17714 3.19674 3.20327 3.22617 3.23473 3.25980 3.32847 3.34759 3.36063 3.37694 3.39089 3.41461 3.42096 3.45610 3.51001 3.52513 3.55219 3.56510 3.57736 3.62047 3.64167 3.65050 3.67690 3.68941 3.73178 3.77062 3.80122 3.80541 3.81876 3.85887 3.89321 3.90702 3.96777 3.97916 3.99702 4.03735 4.07134 4.09349 4.09758 4.12010 4.15398 4.16068 4.16742 4.17601 4.24251 4.30767 4.84472 4.84909 4.85091 4.89582 5.00291 5.02137 5.08356 5.14648 5.22164 5.27249 5.39891 5.61773 5.79349 5.87100 6.32717 6.43638 6.72353 9.78973 23.53831 23.66400 23.80567 23.86117 23.89402 23.92317 23.92883 23.96395 23.98538 23.99461 24.03318 24.07590 24.08551 24.09552 24.16618 24.19190 25.86288 26.16931 26.69001 35.59483 49.88155 50.01106 50.03823 66.78810 215.78523 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.386795 -0.177926 -0.332260 -0.221911 -0.362613 0.531832 -0.308475 -0.082846 -1.059737 -0.646702 1.621038 0.331845 -0.559565 -0.249949 0.573425 -0.041916 -0.116422 -0.308941 -0.793464 -0.190820 -0.369218 -0.135780 0.240616 0.185312 0.183512 0.190138 0.203344 0.180545 0.181294 0.165887 0.163339 0.162768 0.161519 0.162996 0.332338 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl F O O O N C C C C C C C C C C C C C C C C 0.386795 -0.177926 -0.332260 0.110428 -0.362613 0.531832 -0.067859 -0.082846 -1.059737 -0.087740 1.621038 0.331845 -0.356221 -0.069403 0.573425 0.139379 0.049465 -0.145602 -0.793464 -0.028052 -0.207699 0.027216 -0.00000 7.36875419e-03 -7.59453225e-01 -1.74831708e+00 3.12301311e+02 -3.13620209e+00 2.52762974e+02 1.48551223e-01 2.12658118e+01 2.96296138e+02 -7.6362 -1.1399 0.0022 0.0023 0.0029 7.9487 26.8186 30.8672 33.4447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7272 30.4684 33.3655 38.9261 63.6931 70.7702 95.9933 102.4728 148.6953 167.8245 195.0980 213.6385 223.4490 251.2969 258.2659 288.8738 307.2340 320.6416 369.1659 386.5606 387.8797 413.5935 418.8236 457.0696 463.3829 513.9694 536.7901 558.4998 575.9985 625.9330 631.9038 634.6970 671.7943 703.8701 711.7568 725.1755 736.9267 748.4133 756.6222 799.0107 820.9757 839.3670 849.0893 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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) 0 1-A -1458.3864824 2.946E-9 5.072E-6 0.2604171 0.2800085 -1458.1064739 -1458.1055297 -1458.1765314 -1.1050591,-6.8154533,7.9205125,18.2856725,-2.8070895,6.3600173 C01 [X(C16H13Cl1F1N1O3)] -0.1501015 0.6319271 1.7920865 -0.2082925 0.1241326 -0.2670384 0.114438 -0.154723 0.2060697 -0.3458103 0.2917482 -0.7758307 -1.3023119 0.7617732 -0.0025675 0.6920589 -0.6143749 0.0037566 -0.0364246 0.0332861 -0.2566337 -1.8938363 0.6016914 0.1299787 0.3203121 -1.3565041 -0.1781034 0.2513827 -0.2111764 -0.5394346 -1.9195395 -0.2005988 -0.2152107 -0.2495456 -0.4882251 -0.0249884 0.147474 0.0509168 -0.5042258 -1.1227309 -0.0491216 -0.1679718 -0.051094 -0.4908884 0.1535254 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16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2395,2.1588,-2.1608;-3.4519,2.7175,.4818;2.4241,-2.0113,.1109;4.5746,.9214,-.0706;2.7104,.8479,-1.3276;1.2611,-.1998,.8305;2.5507,.4714,1.0762;.0489,.5702,.7444;1.3345,-1.4758,.3262;2.4295,1.7711,1.877;.0584,-2.2089,.0485;3.2558,.7518,-.2517;-.4249,.9628,-.5068;-.6485,.9137,1.9018;-1.6115,1.6807,-.5973;-1.827,1.6459,1.8129;-.0907,-2.8134,-1.2037;-.9407,-2.3562,1.0159;-2.2985,2.0175,.5651;-1.2452,-3.5353,-1.4963;-2.0834,-3.0988,.7275;-2.2425,-3.6799,-.531;3.1799,-.2259,1.6297;1.9628,1.5772,2.8436;3.4308,2.1673,2.0538;1.8459,2.5252,1.346;.127,.7028,-1.3993;-.2791,.5954,2.8679;-2.3929,1.922,2.6941;.6929,-2.7057,-1.945;-.8215,-1.9048,1.993;-1.3646,-3.9872,-2.4748;-2.8501,-3.2211,1.4845;-3.1386,-4.2475,-.7569;4.9916,1.1293,-.9244; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flamprop-m CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 592 A 570 A 570 913 592 83 83 1945.7022409098 35 35 35 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 -0.0420712339 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.960651 0.000000 6.655810 7.551616 0.000000 7.234079 8.243508 3.641195 0.000000 5.187885 6.689033 3.213493 2.249589 0.000000 5.173500 5.553812 2.269775 3.612221 2.802767 0.000000 6.022628 6.436612 2.666845 2.369267 2.438345 1.474525 0.000000 4.024995 4.115289 3.564709 4.611820 3.384311 1.438663 2.525666 0.000000 5.671720 6.365335 1.233035 4.049922 3.166613 1.373968 2.415288 2.452293 0.000000 6.184992 6.118287 4.174428 3.019328 3.346736 2.518925 1.531348 2.896918 3.761178 0.000000 5.407189 6.064605 2.374730 5.496203 4.274381 2.468649 3.801597 2.864925 1.497628 4.980546 0.000000 5.985168 7.028144 2.908341 1.341924 1.210031 2.460822 1.529419 3.362900 2.997940 2.500606 4.367967 0.000000 2.731098 3.635801 4.164609 5.018615 3.242967 2.445944 3.406141 1.394308 3.120264 3.805707 3.256019 3.695514 0.000000 4.537235 3.623464 4.604736 5.583040 4.659954 2.456429 3.333480 1.394250 3.482004 3.195261 3.699319 4.461714 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6.540637 4.427197 5.860322 4.243688 3.804860 6.738214 2.416661 6.655290 4.557539 4.420214 4.982121 4.874013 2.789605 1.392969 5.123436 2.416321 0.000000 6.061834 6.589026 4.997324 8.237472 6.757678 5.122472 6.541572 4.994081 4.288088 7.572301 2.791761 7.067482 4.985894 5.436987 5.397967 5.833554 2.415272 2.416578 5.802138 1.395501 1.395338 0.000000 7.030290 7.345927 2.462891 2.480334 3.181037 2.078801 1.090173 3.349752 2.582096 2.147601 4.022005 2.121653 4.355734 4.003667 5.617189 5.348484 5.041909 4.679159 6.014941 6.348655 6.063837 6.782478 0.000000 6.560582 6.016382 4.534065 3.967875 4.299949 2.775372 2.166095 3.013856 4.006596 1.090757 5.076753 3.454564 4.159720 2.854046 4.962475 3.927998 6.314652 5.219402 4.852197 7.433888 6.535586 7.530553 2.491212 0.000000 7.065062 7.081320 4.716864 2.715419 3.700473 3.436147 2.146126 3.962564 4.544327 1.091190 5.877469 2.710983 4.782606 4.270197 5.717520 5.289020 6.915149 6.375626 5.921420 8.184516 7.739266 8.547312 2.443329 1.768336 0.000000 5.396524 5.371277 4.737025 3.467607 3.272382 2.834309 2.187984 2.722647 4.160421 1.091423 5.223955 2.772173 3.321159 3.021196 4.055059 3.805415 6.225083 5.630446 4.247780 7.373064 6.888457 7.664260 3.070556 1.776271 1.772252 0.000000 2.880947 4.517297 3.863210 4.646979 2.588474 2.659540 3.472264 2.149239 3.030142 4.144552 3.252522 3.332988 1.081103 3.397543 2.149822 3.876255 3.528375 4.041155 3.386744 4.455744 4.884839 5.057318 4.399790 4.704993 4.998373 3.716493 0.000000 5.619139 4.501464 4.658647 5.683239 5.157795 2.674982 3.351657 2.148808 3.654272 3.114643 3.990816 4.717193 3.397724 1.082116 3.867911 2.147651 5.313487 3.546752 3.376859 6.086173 4.635011 5.803894 3.764680 2.447585 4.110595 3.249015 4.287820 0.000000 4.863062 2.578478 6.733986 7.562395 6.585644 4.618055 5.400084 3.404532 5.571794 4.893462 5.483769 6.477203 3.877939 2.165013 3.391476 1.083059 6.551066 4.819575 2.133251 6.975543 5.401056 6.465648 6.066509 4.371821 5.863879 4.488723 4.959018 2.501587 0.000000 5.684081 7.244330 2.776002 5.633531 4.132746 3.782302 4.761719 4.287129 2.661325 6.137235 2.150230 4.624976 4.095881 5.449545 5.134881 6.277562 1.084025 3.399629 6.128433 2.155319 3.873570 3.400711 5.011355 6.548790 6.872587 6.286665 3.498035 5.916576 7.242827 0.000000 5.981372 5.528859 3.753277 6.431389 5.574703 2.931777 4.225980 2.905547 2.758705 4.908633 2.155835 5.359137 3.824815 2.825263 4.493241 3.694683 3.402711 1.082900 4.427727 3.874655 2.149258 3.397174 4.354568 4.538703 5.887871 5.211338 4.382553 2.703776 4.195805 4.294465 0.000000 6.215854 7.619151 4.994380 8.071394 6.426447 5.671241 6.915113 5.755960 4.630043 8.154201 3.399135 6.981978 5.409134 6.609543 5.975818 7.094300 2.148497 3.876124 6.794787 1.084369 3.400079 2.154821 7.186573 8.385607 9.021114 8.204631 5.037614 7.121921 7.917851 2.481120 4.959016 0.000000 6.527189 6.052699 5.582740 8.643136 7.442000 5.143697 6.555204 4.829736 4.679581 7.276711 3.397948 7.488682 5.229943 4.702989 5.467695 4.984216 3.873884 2.147919 5.347237 3.399974 1.084355 2.154537 6.734524 6.930682 8.295049 7.422352 5.707600 4.805108 5.303152 4.957803 2.471114 4.297600 0.000000 6.619639 7.081279 6.057771 9.310242 7.778099 6.185509 7.615592 5.968642 5.372487 8.611898 3.876250 8.132421 5.879998 6.317254 6.123787 6.561728 3.397896 3.398610 6.457859 2.153846 2.153259 1.084495 7.860854 8.538987 9.602371 8.668116 5.965090 6.690956 7.108295 4.297516 4.291728 2.483096 2.482069 0.000000 7.407919 8.705864 4.186631 0.972695 2.333598 4.331616 3.223808 5.246645 4.661003 3.850165 6.035429 1.899478 5.435094 6.312204 6.634150 7.365593 6.438395 7.148794 7.493491 7.809121 8.406008 8.695712 3.412032 4.855096 3.518943 4.122866 4.906316 6.515121 8.261464 5.850486 7.176953 8.305622 9.285522 9.748733 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6303,-1.8158,2.0583;-3.5733,-2.4992,-.6636;2.5596,1.8457,.0687;4.4503,-1.1993,.7101;2.4663,-.9043,1.7286;1.3536,.0641,-.6546;2.609,-.7081,-.6976;.0853,-.6151,-.6591;1.4644,1.3681,-.2361;2.4826,-2.0558,-1.4137;.2235,2.2034,-.1642;3.1358,-.9293,.721;-.5554,-.876,.5515;-.5,-1.0016,-1.8641;-1.795,-1.5046,.5508;-1.7324,-1.6451,-1.8644;-.0211,2.9129,1.0159;-.6455,2.34,-1.2513;-2.3689,-1.8856,-.6584;-1.1441,3.7303,1.1178;-1.7548,3.1768,-1.1536;-2.0119,3.8641,.0332;3.3473,-.0995,-1.2202;2.1443,-1.908,-2.4401;3.465,-2.5299,-1.4421;1.7878,-2.7256,-.904;-.0905,-.5837,1.4827;-.0007,-.7852,-2.7994;-2.2137,-1.9515,-2.785;.663,2.8123,1.8506;-.4504,1.8063,-2.1731;-1.3397,4.2645,2.0409;-2.4194,3.2896,-2.003;-2.8828,4.5057,.1106;4.751,-1.3666,1.6199; 0.2845092 0.2367653 0.1695897 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= 570 RedAO= T EigKep= 1.22D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.15D-07 NBFU= 568 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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.38648241247 -1458.38648241260 -0.000000000130 -1458.38648241 2 1.453309411946e+03 -7.317951240276e+03 2.460593559161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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. PT456.600S 2024-09-12T00:38:11.000 -101.56932 -24.70996 -19.18108 -19.12963 -19.11005 -14.36501 -10.32059 -10.29233 -10.28284 -10.25518 -10.23589 -10.23377 -10.20101 -10.19860 -10.19682 -10.19490 -10.18485 -10.18333 -10.18141 -10.18047 -10.17990 -10.17305 -9.48376 -7.24854 -7.23856 -7.23811 -1.24925 -1.12464 -1.06153 -1.03663 -0.96436 -0.90818 -0.86850 -0.85613 -0.80255 -0.77293 -0.76270 -0.75603 -0.75503 -0.68251 -0.66058 -0.64766 -0.64026 -0.61671 -0.60407 -0.57137 -0.56577 -0.54601 -0.53746 -0.51795 -0.51100 -0.49496 -0.49274 -0.48994 -0.47356 -0.46711 -0.46299 -0.45524 -0.45187 -0.44239 -0.43612 -0.42911 -0.42630 -0.42362 -0.40951 -0.40171 -0.39934 -0.38706 -0.37831 -0.37510 -0.37004 -0.36389 -0.35441 -0.34891 -0.34073 -0.33225 -0.30314 -0.29297 -0.28260 -0.27209 -0.26824 -0.26204 -0.25171 -0.04977 -0.03933 -0.02843 -0.01844 -0.01456 -0.00678 0.00203 0.01130 0.01552 0.01678 0.02413 0.03133 0.03447 0.03922 0.04133 0.04680 0.05282 0.05638 0.05994 0.06329 0.06835 0.06981 0.07649 0.07758 0.08606 0.08888 0.09573 0.09690 0.10257 0.10592 0.11070 0.11166 0.11476 0.12023 0.12198 0.12522 0.12590 0.12958 0.13420 0.13999 0.14122 0.14625 0.14832 0.15658 0.15738 0.16077 0.16198 0.16378 0.16789 0.17123 0.17204 0.17336 0.17956 0.18076 0.18602 0.18801 0.19009 0.19583 0.19824 0.20273 0.20385 0.20669 0.20801 0.21290 0.21394 0.22029 0.22257 0.22734 0.22894 0.22989 0.23380 0.23806 0.23860 0.24432 0.24604 0.24733 0.25002 0.25392 0.25630 0.25914 0.26448 0.26539 0.26797 0.27140 0.27624 0.28285 0.28383 0.28792 0.29066 0.29397 0.30045 0.30089 0.30415 0.30803 0.31124 0.31497 0.31996 0.32289 0.32880 0.33220 0.33531 0.33843 0.33944 0.34818 0.35186 0.35595 0.35766 0.36008 0.36599 0.37092 0.37276 0.37784 0.38294 0.38614 0.39769 0.40900 0.40997 0.41216 0.41819 0.42359 0.42462 0.44374 0.44845 0.45661 0.46155 0.47060 0.47229 0.48170 0.48848 0.50243 0.50669 0.51954 0.52485 0.53454 0.54695 0.54896 0.55229 0.56236 0.56465 0.56635 0.58003 0.58148 0.58611 0.59475 0.59715 0.60296 0.61061 0.61670 0.62261 0.62870 0.63186 0.64001 0.64720 0.65799 0.66046 0.66750 0.67297 0.68260 0.68551 0.68843 0.69869 0.70086 0.70516 0.71057 0.71414 0.72052 0.72584 0.73074 0.73524 0.73688 0.74161 0.75066 0.76269 0.76590 0.76920 0.78023 0.78061 0.78401 0.79330 0.80079 0.80391 0.81002 0.82274 0.83413 0.84222 0.84560 0.85045 0.85529 0.86072 0.86441 0.87175 0.88347 0.89345 0.90110 0.90362 0.91264 0.92091 0.93319 0.93849 0.95075 0.95896 0.96842 0.97438 0.99033 0.99858 1.00686 1.01411 1.02767 1.03670 1.04146 1.05072 1.06193 1.07380 1.08210 1.09044 1.10764 1.11217 1.11505 1.12750 1.13181 1.13499 1.14366 1.15429 1.16785 1.18226 1.18820 1.20154 1.20970 1.22073 1.23495 1.23717 1.25581 1.26478 1.27305 1.27927 1.28705 1.29078 1.30693 1.31266 1.33483 1.34477 1.36010 1.38430 1.40228 1.41741 1.44099 1.44698 1.45938 1.47270 1.48373 1.49534 1.50634 1.50835 1.51829 1.52310 1.53174 1.54028 1.54802 1.55461 1.56346 1.56670 1.57569 1.58435 1.58572 1.59450 1.60018 1.61907 1.62416 1.63304 1.63901 1.64499 1.65503 1.66041 1.66738 1.68476 1.68737 1.70170 1.70646 1.71742 1.72801 1.73903 1.75232 1.75572 1.77519 1.78442 1.79799 1.80084 1.80960 1.81268 1.83238 1.84290 1.85017 1.86863 1.87504 1.90030 1.90234 1.91264 1.91707 1.93430 1.94723 1.95313 1.95778 1.95933 1.96596 1.97180 1.97473 1.99510 2.00631 2.01782 2.02985 2.03721 2.04540 2.05085 2.05421 2.06844 2.08423 2.08814 2.09764 2.10939 2.13421 2.15235 2.16001 2.18291 2.19324 2.22099 2.24505 2.25652 2.26902 2.28192 2.28854 2.30860 2.32922 2.35399 2.36128 2.38230 2.40449 2.40836 2.42687 2.43810 2.44702 2.46640 2.49640 2.51508 2.53847 2.55533 2.55762 2.56810 2.58979 2.60260 2.62526 2.63153 2.64083 2.65252 2.66976 2.67813 2.68550 2.70387 2.71716 2.73350 2.73403 2.74762 2.75085 2.75693 2.77023 2.77800 2.78295 2.80486 2.81262 2.82028 2.82393 2.82921 2.83557 2.85394 2.85924 2.86231 2.86693 2.87743 2.88569 2.90385 2.91806 2.92756 2.93611 2.93807 2.95739 2.96821 2.98513 3.00263 3.01278 3.02606 3.04783 3.06146 3.10955 3.11465 3.13111 3.13799 3.15855 3.17714 3.19674 3.20327 3.22617 3.23473 3.25980 3.32847 3.34759 3.36063 3.37694 3.39089 3.41461 3.42096 3.45610 3.51001 3.52513 3.55219 3.56510 3.57736 3.62047 3.64167 3.65050 3.67690 3.68941 3.73178 3.77062 3.80122 3.80541 3.81876 3.85887 3.89321 3.90702 3.96777 3.97916 3.99702 4.03735 4.07134 4.09349 4.09758 4.12010 4.15398 4.16068 4.16742 4.17601 4.24251 4.30767 4.84472 4.84909 4.85091 4.89582 5.00291 5.02137 5.08356 5.14648 5.22164 5.27249 5.39891 5.61773 5.79349 5.87100 6.32717 6.43638 6.72353 9.78973 23.53831 23.66400 23.80567 23.86117 23.89402 23.92317 23.92883 23.96395 23.98538 23.99461 24.03318 24.07590 24.08551 24.09552 24.16618 24.19190 25.86288 26.16931 26.69001 35.59483 49.88155 50.01106 50.03823 66.78810 215.78523 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.386795 -0.177926 -0.332260 -0.221911 -0.362613 0.531832 -0.308475 -0.082846 -1.059737 -0.646702 1.621038 0.331845 -0.559564 -0.249949 0.573425 -0.041916 -0.116422 -0.308941 -0.793464 -0.190820 -0.369218 -0.135780 0.240616 0.185312 0.183512 0.190138 0.203344 0.180545 0.181294 0.165887 0.163339 0.162768 0.161519 0.162996 0.332338 -0.00000 0.0187 -1.9303 -4.4438 4.8450 -137.6335 -136.1052 -121.1327 -25.3890 4.5274 6.6318 -6.0097 -4.4814 10.4911 -25.3890 4.5274 6.6318 64.6978 -27.4125 -19.7935 -20.1103 -25.8555 18.1638 4.6505 -7.5392 12.0252 -9.3087 -3861.8415 -3564.6911 -1221.3342 -279.4081 214.4177 -180.0961 68.1941 50.3797 37.1306 -1238.6065 -759.0877 -746.9923 -60.0762 20.8585 -3.0429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction flamprop-m CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.3864824 RMSD=1.684e-09 Dipole=-0.1501014,0.6319271,1.7920866 Quadrupole=-1.1050598,-6.8154539,7.9205137,18.2856714,-2.8070907,6.3600168 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -2.2395420727 2.1587698062 -2.160782499 0 -3.451902484 2.7175329809 0.4818336221 0 2.424070378 -2.0113437709 0.1109315077 0 4.5745539316 0.9213618551 -0.0706121434 0 2.7103614398 0.8478827494 -1.3276080079 0 1.261084206 -0.1998321093 0.8304907502 0 2.5507460561 0.4714475944 1.0762112597 0 0.0489209551 0.5702324116 0.7443976923 0 1.3344701897 -1.47578265 0.3261570228 0 2.4295287465 1.7710958417 1.8769910228 0 0.058393648 -2.2088717365 0.0484909561 0 3.2557605507 0.7518446428 -0.2517405669 0 -0.4248997534 0.9628404407 -0.5067803834 0 -0.6484509047 0.9137070663 1.9018212925 0 -1.6115379615 1.6806786493 -0.5973241459 0 -1.8269670515 1.6458950225 1.8128675242 0 -0.0907373667 -2.8133857915 -1.2037407872 0 -0.9406538844 -2.3562354001 1.0158874041 0 -2.2984938075 2.0175165837 0.5650711343 0 -1.2451514628 -3.5352784085 -1.4963062632 0 -2.0833641197 -3.0988222123 0.7275444488 0 -2.2425284654 -3.6798717332 -0.5310322722 0 3.1799481779 -0.2258755664 1.6296758939 0 1.9627673625 1.5771933304 2.843575499 0 3.4307778357 2.1672564274 2.0537759432 0 1.8459175789 2.525157421 1.3459609239 0 0.1269505204 0.7028323525 -1.3993272662 0 -0.2791327726 0.5953755672 2.867867385 0 -2.3928728773 1.9219653808 2.6940902786 0 0.6928589864 -2.7057181646 -1.9450201575 0 -0.8214985147 -1.9047787544 1.9929548296 0 -1.3646097272 -3.9871841217 -2.4747579373 0 -2.850081371 -3.2211195034 1.4845206081 0 -3.1385735398 -4.2475141036 -0.7568965059 0 4.9915665502 1.1293402668 -0.9244165584 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2395,2.1588,-2.1608;-3.4519,2.7175,.4818;2.4241,-2.0113,.1109;4.5746,.9214,-.0706;2.7104,.8479,-1.3276;1.2611,-.1998,.8305;2.5507,.4714,1.0762;.0489,.5702,.7444;1.3345,-1.4758,.3262;2.4295,1.7711,1.877;.0584,-2.2089,.0485;3.2558,.7518,-.2517;-.4249,.9628,-.5068;-.6485,.9137,1.9018;-1.6115,1.6807,-.5973;-1.827,1.6459,1.8129;-.0907,-2.8134,-1.2037;-.9407,-2.3562,1.0159;-2.2985,2.0175,.5651;-1.2452,-3.5353,-1.4963;-2.0834,-3.0988,.7275;-2.2425,-3.6799,-.531;3.1799,-.2259,1.6297;1.9628,1.5772,2.8436;3.4308,2.1673,2.0538;1.8459,2.5252,1.346;.127,.7028,-1.3993;-.2791,.5954,2.8679;-2.3929,1.922,2.6941;.6929,-2.7057,-1.945;-.8215,-1.9048,1.993;-1.3646,-3.9872,-2.4748;-2.8501,-3.2211,1.4845;-3.1386,-4.2475,-.7569;4.9916,1.1293,-.9244; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flamprop-m CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 592 A 570 A 570 913 592 83 83 1945.7022409098 35 35 35 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 -0.0420712339 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.960651 0.000000 6.655810 7.551616 0.000000 7.234079 8.243508 3.641195 0.000000 5.187885 6.689033 3.213493 2.249589 0.000000 5.173500 5.553812 2.269775 3.612221 2.802767 0.000000 6.022628 6.436612 2.666845 2.369267 2.438345 1.474525 0.000000 4.024995 4.115289 3.564709 4.611820 3.384311 1.438663 2.525666 0.000000 5.671720 6.365335 1.233035 4.049922 3.166613 1.373968 2.415288 2.452293 0.000000 6.184992 6.118287 4.174428 3.019328 3.346736 2.518925 1.531348 2.896918 3.761178 0.000000 5.407189 6.064605 2.374730 5.496203 4.274381 2.468649 3.801597 2.864925 1.497628 4.980546 0.000000 5.985168 7.028144 2.908341 1.341924 1.210031 2.460822 1.529419 3.362900 2.997940 2.500606 4.367967 0.000000 2.731098 3.635801 4.164609 5.018615 3.242967 2.445944 3.406141 1.394308 3.120264 3.805707 3.256019 3.695514 0.000000 4.537235 3.623464 4.604736 5.583040 4.659954 2.456429 3.333480 1.394250 3.482004 3.195261 3.699319 4.461714 2.419453 0.000000 1.751389 2.372043 5.515323 6.254736 4.461578 3.718459 4.646242 2.406332 4.415318 4.739265 4.281863 4.967168 1.389820 2.785949 0.000000 4.027798 2.358066 5.860316 6.712072 5.575550 3.729321 4.591989 2.411977 4.685068 4.258820 4.639702 5.558422 2.795196 1.390292 2.420050 0.000000 5.500511 6.688023 2.948880 6.082538 4.611549 3.577175 4.792259 3.906868 2.482133 6.071254 1.398485 4.981588 3.854517 4.883317 4.783011 5.656819 0.000000 5.671297 5.686362 3.501323 6.506969 5.393353 3.087410 4.493251 3.101158 2.535175 5.397638 1.398452 5.373726 3.687924 3.400410 4.398774 4.175856 2.420350 0.000000 2.730148 1.351778 6.224192 6.988879 5.480776 4.202104 5.115342 2.763539 5.045656 4.912846 4.866635 5.754898 2.402408 2.393311 1.391593 1.384715 5.598259 4.601812 0.000000 5.818292 6.919569 4.285881 7.467477 5.906492 4.777071 6.089379 4.852896 3.770589 7.282858 2.417640 6.339288 4.678146 5.629991 5.305527 6.175249 1.392622 2.791770 6.016007 0.000000 6.000758 5.980239 4.677583 7.818363 6.540637 4.427197 5.860322 4.243688 3.804860 6.738214 2.416661 6.655290 4.557539 4.420214 4.982121 4.874013 2.789605 1.392969 5.123436 2.416321 0.000000 6.061834 6.589026 4.997324 8.237472 6.757678 5.122472 6.541572 4.994081 4.288088 7.572301 2.791761 7.067482 4.985894 5.436987 5.397967 5.833554 2.415272 2.416578 5.802138 1.395501 1.395338 0.000000 7.030290 7.345927 2.462891 2.480334 3.181037 2.078801 1.090173 3.349752 2.582096 2.147601 4.022005 2.121653 4.355734 4.003667 5.617189 5.348484 5.041909 4.679159 6.014941 6.348655 6.063837 6.782478 0.000000 6.560582 6.016382 4.534065 3.967875 4.299949 2.775372 2.166095 3.013856 4.006596 1.090757 5.076753 3.454564 4.159720 2.854046 4.962475 3.927998 6.314652 5.219402 4.852197 7.433888 6.535586 7.530553 2.491212 0.000000 7.065062 7.081320 4.716864 2.715419 3.700473 3.436147 2.146126 3.962564 4.544327 1.091190 5.877469 2.710983 4.782606 4.270197 5.717520 5.289020 6.915149 6.375626 5.921420 8.184516 7.739266 8.547312 2.443329 1.768336 0.000000 5.396524 5.371277 4.737025 3.467607 3.272382 2.834309 2.187984 2.722647 4.160421 1.091423 5.223955 2.772173 3.321159 3.021196 4.055059 3.805415 6.225083 5.630446 4.247780 7.373064 6.888457 7.664260 3.070556 1.776271 1.772252 0.000000 2.880947 4.517297 3.863210 4.646979 2.588474 2.659540 3.472264 2.149239 3.030142 4.144552 3.252522 3.332988 1.081103 3.397543 2.149822 3.876255 3.528375 4.041155 3.386744 4.455744 4.884839 5.057318 4.399790 4.704993 4.998373 3.716493 0.000000 5.619139 4.501464 4.658647 5.683239 5.157795 2.674982 3.351657 2.148808 3.654272 3.114643 3.990816 4.717193 3.397724 1.082116 3.867911 2.147651 5.313487 3.546752 3.376859 6.086173 4.635011 5.803894 3.764680 2.447585 4.110595 3.249015 4.287820 0.000000 4.863062 2.578478 6.733986 7.562395 6.585644 4.618055 5.400084 3.404532 5.571794 4.893462 5.483769 6.477203 3.877939 2.165013 3.391476 1.083059 6.551066 4.819575 2.133251 6.975543 5.401056 6.465648 6.066509 4.371821 5.863879 4.488723 4.959018 2.501587 0.000000 5.684081 7.244330 2.776002 5.633531 4.132746 3.782302 4.761719 4.287129 2.661325 6.137235 2.150230 4.624976 4.095881 5.449545 5.134881 6.277562 1.084025 3.399629 6.128433 2.155319 3.873570 3.400711 5.011355 6.548790 6.872587 6.286665 3.498035 5.916576 7.242827 0.000000 5.981372 5.528859 3.753277 6.431389 5.574703 2.931777 4.225980 2.905547 2.758705 4.908633 2.155835 5.359137 3.824815 2.825263 4.493241 3.694683 3.402711 1.082900 4.427727 3.874655 2.149258 3.397174 4.354568 4.538703 5.887871 5.211338 4.382553 2.703776 4.195805 4.294465 0.000000 6.215854 7.619151 4.994380 8.071394 6.426447 5.671241 6.915113 5.755960 4.630043 8.154201 3.399135 6.981978 5.409134 6.609543 5.975818 7.094300 2.148497 3.876124 6.794787 1.084369 3.400079 2.154821 7.186573 8.385607 9.021114 8.204631 5.037614 7.121921 7.917851 2.481120 4.959016 0.000000 6.527189 6.052699 5.582740 8.643136 7.442000 5.143697 6.555204 4.829736 4.679581 7.276711 3.397948 7.488682 5.229943 4.702989 5.467695 4.984216 3.873884 2.147919 5.347237 3.399974 1.084355 2.154537 6.734524 6.930682 8.295049 7.422352 5.707600 4.805108 5.303152 4.957803 2.471114 4.297600 0.000000 6.619639 7.081279 6.057771 9.310242 7.778099 6.185509 7.615592 5.968642 5.372487 8.611898 3.876250 8.132421 5.879998 6.317254 6.123787 6.561728 3.397896 3.398610 6.457859 2.153846 2.153259 1.084495 7.860854 8.538987 9.602371 8.668116 5.965090 6.690956 7.108295 4.297516 4.291728 2.483096 2.482069 0.000000 7.407919 8.705864 4.186631 0.972695 2.333598 4.331616 3.223808 5.246645 4.661003 3.850165 6.035429 1.899478 5.435094 6.312204 6.634150 7.365593 6.438395 7.148794 7.493491 7.809121 8.406008 8.695712 3.412032 4.855096 3.518943 4.122866 4.906316 6.515121 8.261464 5.850486 7.176953 8.305622 9.285522 9.748733 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6303,-1.8158,2.0583;-3.5733,-2.4992,-.6636;2.5596,1.8457,.0687;4.4503,-1.1993,.7101;2.4663,-.9043,1.7286;1.3536,.0641,-.6546;2.609,-.7081,-.6976;.0853,-.6151,-.6591;1.4644,1.3681,-.2361;2.4826,-2.0558,-1.4137;.2235,2.2034,-.1642;3.1358,-.9293,.721;-.5554,-.876,.5515;-.5,-1.0016,-1.8641;-1.795,-1.5046,.5508;-1.7324,-1.6451,-1.8644;-.0211,2.9129,1.0159;-.6455,2.34,-1.2513;-2.3689,-1.8856,-.6584;-1.1441,3.7303,1.1178;-1.7548,3.1768,-1.1536;-2.0119,3.8641,.0332;3.3473,-.0995,-1.2202;2.1443,-1.908,-2.4401;3.465,-2.5299,-1.4421;1.7878,-2.7256,-.904;-.0905,-.5837,1.4827;-.0007,-.7852,-2.7994;-2.2137,-1.9515,-2.785;.663,2.8123,1.8506;-.4504,1.8063,-2.1731;-1.3397,4.2645,2.0409;-2.4194,3.2896,-2.003;-2.8828,4.5057,.1106;4.751,-1.3666,1.6199; 0.2845092 0.2367653 0.1695897 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= 570 RedAO= T EigKep= 1.22D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.15D-07 NBFU= 568 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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.38648241247 -1458.38648241 1 1.453309411751e+03 -7.317951240621e+03 2.460593559700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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 4.7290 262.18 0.0972 0.000 78 84 0.11418 79 84 0.12589 82 84 0.12033 82 85 -0.10235 83 84 0.63783 -1458.21269645 2 Singlet-A 4.9314 251.42 0.0080 0.000 81 84 0.18227 82 84 0.46672 83 84 -0.14696 83 85 0.39289 83 87 -0.17380 3 Singlet-A 4.9937 248.28 0.0081 0.000 78 84 -0.17220 79 86 -0.10433 80 84 -0.30203 81 84 -0.11219 81 85 0.17482 82 84 -0.23596 82 85 -0.14270 82 86 -0.10024 83 85 0.38928 83 86 -0.21135 83 87 0.10365 4 Singlet-A 5.1954 238.64 0.0754 0.000 78 84 -0.11109 79 84 -0.24052 80 84 -0.35771 80 85 0.10780 81 84 0.39476 81 85 -0.11489 82 85 0.11555 83 84 0.16321 83 85 -0.12658 83 87 -0.15273 5 Singlet-A 5.3080 233.58 0.0756 0.000 79 84 -0.10407 80 84 -0.24429 81 84 -0.22986 82 84 0.35139 82 85 -0.19871 83 85 -0.30944 83 86 -0.28664 6 Singlet-A 5.3961 229.76 0.0796 0.000 79 84 -0.16081 80 84 -0.17429 80 86 -0.11361 81 84 -0.37109 81 85 -0.19206 82 84 0.11696 82 85 0.38080 82 87 0.10795 83 85 0.15969 83 86 0.15264 7 Singlet-A 5.4519 227.41 0.0068 0.000 79 84 0.11745 80 84 -0.27505 80 85 -0.32973 82 85 -0.31620 83 86 0.40225 8 Singlet-A 5.5041 225.26 0.0253 0.000 78 84 0.12550 79 84 0.21377 80 84 -0.18431 80 85 -0.10096 81 84 0.12591 81 85 0.44872 82 85 0.36073 83 87 0.10551 9 Singlet-A 5.5336 224.06 0.0203 0.000 79 84 0.30837 79 85 0.16524 80 84 -0.15033 80 85 0.45582 80 86 0.13018 82 86 0.18263 83 86 0.18925 10 Singlet-A 5.6157 220.78 0.0151 0.000 78 84 0.35607 79 85 -0.15029 79 86 0.11486 80 84 -0.13588 80 85 -0.20398 80 86 0.20866 81 85 -0.12994 82 84 -0.13626 82 86 0.31526 83 86 -0.20822 83 88 -0.13052 PT14987.700S 2024-09-12T01:10:21.000 -101.56932 -24.70996 -19.18108 -19.12963 -19.11005 -14.36501 -10.32059 -10.29233 -10.28284 -10.25518 -10.23589 -10.23377 -10.20101 -10.19860 -10.19682 -10.19490 -10.18485 -10.18333 -10.18141 -10.18047 -10.17990 -10.17305 -9.48376 -7.24854 -7.23856 -7.23811 -1.24925 -1.12464 -1.06153 -1.03663 -0.96436 -0.90818 -0.86850 -0.85613 -0.80255 -0.77293 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0.23806 0.23860 0.24432 0.24604 0.24733 0.25002 0.25392 0.25630 0.25914 0.26448 0.26539 0.26797 0.27140 0.27624 0.28285 0.28383 0.28792 0.29066 0.29397 0.30045 0.30089 0.30415 0.30803 0.31124 0.31497 0.31996 0.32289 0.32880 0.33220 0.33531 0.33843 0.33944 0.34818 0.35186 0.35595 0.35766 0.36008 0.36599 0.37092 0.37276 0.37784 0.38294 0.38614 0.39769 0.40900 0.40997 0.41216 0.41819 0.42359 0.42462 0.44374 0.44845 0.45661 0.46155 0.47060 0.47229 0.48170 0.48848 0.50243 0.50669 0.51954 0.52485 0.53454 0.54695 0.54896 0.55229 0.56236 0.56465 0.56635 0.58003 0.58148 0.58611 0.59475 0.59715 0.60296 0.61061 0.61670 0.62261 0.62870 0.63186 0.64001 0.64720 0.65799 0.66046 0.66750 0.67297 0.68260 0.68551 0.68843 0.69869 0.70086 0.70516 0.71057 0.71414 0.72052 0.72584 0.73074 0.73524 0.73688 0.74161 0.75066 0.76269 0.76590 0.76920 0.78023 0.78061 0.78401 0.79330 0.80079 0.80391 0.81002 0.82274 0.83413 0.84222 0.84560 0.85045 0.85529 0.86072 0.86441 0.87175 0.88347 0.89345 0.90110 0.90362 0.91264 0.92091 0.93319 0.93849 0.95075 0.95896 0.96842 0.97438 0.99033 0.99858 1.00686 1.01411 1.02767 1.03670 1.04146 1.05072 1.06193 1.07380 1.08210 1.09044 1.10764 1.11217 1.11505 1.12750 1.13181 1.13499 1.14366 1.15429 1.16785 1.18226 1.18820 1.20154 1.20970 1.22073 1.23495 1.23717 1.25581 1.26478 1.27305 1.27927 1.28705 1.29078 1.30693 1.31266 1.33483 1.34477 1.36010 1.38430 1.40228 1.41741 1.44099 1.44698 1.45938 1.47270 1.48373 1.49534 1.50634 1.50835 1.51829 1.52310 1.53174 1.54028 1.54802 1.55461 1.56346 1.56670 1.57569 1.58435 1.58572 1.59450 1.60018 1.61907 1.62416 1.63304 1.63901 1.64499 1.65503 1.66041 1.66738 1.68476 1.68737 1.70170 1.70646 1.71742 1.72801 1.73903 1.75232 1.75572 1.77519 1.78442 1.79799 1.80084 1.80960 1.81268 1.83238 1.84290 1.85017 1.86863 1.87504 1.90030 1.90234 1.91264 1.91707 1.93430 1.94723 1.95313 1.95778 1.95933 1.96596 1.97180 1.97473 1.99510 2.00631 2.01782 2.02985 2.03721 2.04540 2.05085 2.05421 2.06844 2.08423 2.08814 2.09764 2.10939 2.13421 2.15235 2.16001 2.18291 2.19324 2.22099 2.24505 2.25652 2.26902 2.28192 2.28854 2.30860 2.32922 2.35399 2.36128 2.38230 2.40449 2.40836 2.42687 2.43810 2.44702 2.46640 2.49640 2.51508 2.53847 2.55533 2.55762 2.56810 2.58979 2.60260 2.62526 2.63153 2.64083 2.65252 2.66976 2.67813 2.68550 2.70387 2.71716 2.73350 2.73403 2.74762 2.75085 2.75693 2.77023 2.77800 2.78295 2.80486 2.81262 2.82028 2.82393 2.82921 2.83557 2.85394 2.85924 2.86231 2.86693 2.87743 2.88569 2.90385 2.91806 2.92756 2.93611 2.93807 2.95739 2.96821 2.98513 3.00263 3.01278 3.02606 3.04783 3.06146 3.10955 3.11465 3.13111 3.13799 3.15855 3.17714 3.19674 3.20327 3.22617 3.23473 3.25980 3.32847 3.34759 3.36063 3.37694 3.39089 3.41461 3.42096 3.45610 3.51001 3.52513 3.55219 3.56510 3.57736 3.62047 3.64167 3.65050 3.67690 3.68941 3.73178 3.77062 3.80122 3.80541 3.81876 3.85887 3.89321 3.90702 3.96777 3.97916 3.99702 4.03735 4.07134 4.09349 4.09758 4.12010 4.15398 4.16068 4.16742 4.17601 4.24251 4.30767 4.84472 4.84909 4.85091 4.89582 5.00291 5.02137 5.08356 5.14648 5.22164 5.27249 5.39891 5.61773 5.79349 5.87100 6.32717 6.43638 6.72353 9.78973 23.53831 23.66400 23.80567 23.86117 23.89402 23.92317 23.92883 23.96395 23.98538 23.99461 24.03318 24.07590 24.08551 24.09552 24.16618 24.19190 25.86288 26.16931 26.69001 35.59483 49.88155 50.01106 50.03823 66.78810 215.78523 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.386795 -0.177926 -0.332260 -0.221911 -0.362613 0.531832 -0.308475 -0.082846 -1.059737 -0.646702 1.621038 0.331845 -0.559564 -0.249949 0.573425 -0.041916 -0.116422 -0.308941 -0.793464 -0.190820 -0.369218 -0.135780 0.240616 0.185312 0.183512 0.190138 0.203344 0.180545 0.181294 0.165887 0.163339 0.162768 0.161519 0.162996 0.332338 -0.00000 0.0187 -1.9303 -4.4438 4.8450 -137.6335 -136.1052 -121.1327 -25.3890 4.5274 6.6318 -6.0097 -4.4814 10.4911 -25.3890 4.5274 6.6318 64.6978 -27.4125 -19.7935 -20.1103 -25.8555 18.1638 4.6505 -7.5392 12.0252 -9.3087 -3861.8416 -3564.6912 -1221.3342 -279.4081 214.4177 -180.0960 68.1941 50.3797 37.1306 -1238.6065 -759.0877 -746.9923 -60.0762 20.8585 -3.0429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum flamprop-m CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.3864824 RMSD=5.824e-09 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -2.2395420727 2.1587698062 -2.160782499 0 -3.451902484 2.7175329809 0.4818336221 0 2.424070378 -2.0113437709 0.1109315077 0 4.5745539316 0.9213618551 -0.0706121434 0 2.7103614398 0.8478827494 -1.3276080079 0 1.261084206 -0.1998321093 0.8304907502 0 2.5507460561 0.4714475944 1.0762112597 0 0.0489209551 0.5702324116 0.7443976923 0 1.3344701897 -1.47578265 0.3261570228 0 2.4295287465 1.7710958417 1.8769910228 0 0.058393648 -2.2088717365 0.0484909561 0 3.2557605507 0.7518446428 -0.2517405669 0 -0.4248997534 0.9628404407 -0.5067803834 0 -0.6484509047 0.9137070663 1.9018212925 0 -1.6115379615 1.6806786493 -0.5973241459 0 -1.8269670515 1.6458950225 1.8128675242 0 -0.0907373667 -2.8133857915 -1.2037407872 0 -0.9406538844 -2.3562354001 1.0158874041 0 -2.2984938075 2.0175165837 0.5650711343 0 -1.2451514628 -3.5352784085 -1.4963062632 0 -2.0833641197 -3.0988222123 0.7275444488 0 -2.2425284654 -3.6798717332 -0.5310322722 0 3.1799481779 -0.2258755664 1.6296758939 0 1.9627673625 1.5771933304 2.843575499 0 3.4307778357 2.1672564274 2.0537759432 0 1.8459175789 2.525157421 1.3459609239 0 0.1269505204 0.7028323525 -1.3993272662 0 -0.2791327726 0.5953755672 2.867867385 0 -2.3928728773 1.9219653808 2.6940902786 0 0.6928589864 -2.7057181646 -1.9450201575 0 -0.8214985147 -1.9047787544 1.9929548296 0 -1.3646097272 -3.9871841217 -2.4747579373 0 -2.850081371 -3.2211195034 1.4845206081 0 -3.1385735398 -4.2475141036 -0.7568965059 0 4.9915665502 1.1293402668 -0.9244165584 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2395,2.1588,-2.1608;-3.4519,2.7175,.4818;2.4241,-2.0113,.1109;4.5746,.9214,-.0706;2.7104,.8479,-1.3276;1.2611,-.1998,.8305;2.5507,.4714,1.0762;.0489,.5702,.7444;1.3345,-1.4758,.3262;2.4295,1.7711,1.877;.0584,-2.2089,.0485;3.2558,.7518,-.2517;-.4249,.9628,-.5068;-.6485,.9137,1.9018;-1.6115,1.6807,-.5973;-1.827,1.6459,1.8129;-.0907,-2.8134,-1.2037;-.9407,-2.3562,1.0159;-2.2985,2.0175,.5651;-1.2452,-3.5353,-1.4963;-2.0834,-3.0988,.7275;-2.2425,-3.6799,-.531;3.1799,-.2259,1.6297;1.9628,1.5772,2.8436;3.4308,2.1673,2.0538;1.8459,2.5252,1.346;.127,.7028,-1.3993;-.2791,.5954,2.8679;-2.3929,1.922,2.6941;.6929,-2.7057,-1.945;-.8215,-1.9048,1.993;-1.3646,-3.9872,-2.4748;-2.8501,-3.2211,1.4845;-3.1386,-4.2475,-.7569;4.9916,1.1293,-.9244; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flamprop-m CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1115 A 983 A 983 1436 1115 83 83 1945.7022409098 35 35 35 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 -0.0420712339 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.960651 0.000000 6.655810 7.551616 0.000000 7.234079 8.243508 3.641195 0.000000 5.187885 6.689033 3.213493 2.249589 0.000000 5.173500 5.553812 2.269775 3.612221 2.802767 0.000000 6.022628 6.436612 2.666845 2.369267 2.438345 1.474525 0.000000 4.024995 4.115289 3.564709 4.611820 3.384311 1.438663 2.525666 0.000000 5.671720 6.365335 1.233035 4.049922 3.166613 1.373968 2.415288 2.452293 0.000000 6.184992 6.118287 4.174428 3.019328 3.346736 2.518925 1.531348 2.896918 3.761178 0.000000 5.407189 6.064605 2.374730 5.496203 4.274381 2.468649 3.801597 2.864925 1.497628 4.980546 0.000000 5.985168 7.028144 2.908341 1.341924 1.210031 2.460822 1.529419 3.362900 2.997940 2.500606 4.367967 0.000000 2.731098 3.635801 4.164609 5.018615 3.242967 2.445944 3.406141 1.394308 3.120264 3.805707 3.256019 3.695514 0.000000 4.537235 3.623464 4.604736 5.583040 4.659954 2.456429 3.333480 1.394250 3.482004 3.195261 3.699319 4.461714 2.419453 0.000000 1.751389 2.372043 5.515323 6.254736 4.461578 3.718459 4.646242 2.406332 4.415318 4.739265 4.281863 4.967168 1.389820 2.785949 0.000000 4.027798 2.358066 5.860316 6.712072 5.575550 3.729321 4.591989 2.411977 4.685068 4.258820 4.639702 5.558422 2.795196 1.390292 2.420050 0.000000 5.500511 6.688023 2.948880 6.082538 4.611549 3.577175 4.792259 3.906868 2.482133 6.071254 1.398485 4.981588 3.854517 4.883317 4.783011 5.656819 0.000000 5.671297 5.686362 3.501323 6.506969 5.393353 3.087410 4.493251 3.101158 2.535175 5.397638 1.398452 5.373726 3.687924 3.400410 4.398774 4.175856 2.420350 0.000000 2.730148 1.351778 6.224192 6.988879 5.480776 4.202104 5.115342 2.763539 5.045656 4.912846 4.866635 5.754898 2.402408 2.393311 1.391593 1.384715 5.598259 4.601812 0.000000 5.818292 6.919569 4.285881 7.467477 5.906492 4.777071 6.089379 4.852896 3.770589 7.282858 2.417640 6.339288 4.678146 5.629991 5.305527 6.175249 1.392622 2.791770 6.016007 0.000000 6.000758 5.980239 4.677583 7.818363 6.540637 4.427197 5.860322 4.243688 3.804860 6.738214 2.416661 6.655290 4.557539 4.420214 4.982121 4.874013 2.789605 1.392969 5.123436 2.416321 0.000000 6.061834 6.589026 4.997324 8.237472 6.757678 5.122472 6.541572 4.994081 4.288088 7.572301 2.791761 7.067482 4.985894 5.436987 5.397967 5.833554 2.415272 2.416578 5.802138 1.395501 1.395338 0.000000 7.030290 7.345927 2.462891 2.480334 3.181037 2.078801 1.090173 3.349752 2.582096 2.147601 4.022005 2.121653 4.355734 4.003667 5.617189 5.348484 5.041909 4.679159 6.014941 6.348655 6.063837 6.782478 0.000000 6.560582 6.016382 4.534065 3.967875 4.299949 2.775372 2.166095 3.013856 4.006596 1.090757 5.076753 3.454564 4.159720 2.854046 4.962475 3.927998 6.314652 5.219402 4.852197 7.433888 6.535586 7.530553 2.491212 0.000000 7.065062 7.081320 4.716864 2.715419 3.700473 3.436147 2.146126 3.962564 4.544327 1.091190 5.877469 2.710983 4.782606 4.270197 5.717520 5.289020 6.915149 6.375626 5.921420 8.184516 7.739266 8.547312 2.443329 1.768336 0.000000 5.396524 5.371277 4.737025 3.467607 3.272382 2.834309 2.187984 2.722647 4.160421 1.091423 5.223955 2.772173 3.321159 3.021196 4.055059 3.805415 6.225083 5.630446 4.247780 7.373064 6.888457 7.664260 3.070556 1.776271 1.772252 0.000000 2.880947 4.517297 3.863210 4.646979 2.588474 2.659540 3.472264 2.149239 3.030142 4.144552 3.252522 3.332988 1.081103 3.397543 2.149822 3.876255 3.528375 4.041155 3.386744 4.455744 4.884839 5.057318 4.399790 4.704993 4.998373 3.716493 0.000000 5.619139 4.501464 4.658647 5.683239 5.157795 2.674982 3.351657 2.148808 3.654272 3.114643 3.990816 4.717193 3.397724 1.082116 3.867911 2.147651 5.313487 3.546752 3.376859 6.086173 4.635011 5.803894 3.764680 2.447585 4.110595 3.249015 4.287820 0.000000 4.863062 2.578478 6.733986 7.562395 6.585644 4.618055 5.400084 3.404532 5.571794 4.893462 5.483769 6.477203 3.877939 2.165013 3.391476 1.083059 6.551066 4.819575 2.133251 6.975543 5.401056 6.465648 6.066509 4.371821 5.863879 4.488723 4.959018 2.501587 0.000000 5.684081 7.244330 2.776002 5.633531 4.132746 3.782302 4.761719 4.287129 2.661325 6.137235 2.150230 4.624976 4.095881 5.449545 5.134881 6.277562 1.084025 3.399629 6.128433 2.155319 3.873570 3.400711 5.011355 6.548790 6.872587 6.286665 3.498035 5.916576 7.242827 0.000000 5.981372 5.528859 3.753277 6.431389 5.574703 2.931777 4.225980 2.905547 2.758705 4.908633 2.155835 5.359137 3.824815 2.825263 4.493241 3.694683 3.402711 1.082900 4.427727 3.874655 2.149258 3.397174 4.354568 4.538703 5.887871 5.211338 4.382553 2.703776 4.195805 4.294465 0.000000 6.215854 7.619151 4.994380 8.071394 6.426447 5.671241 6.915113 5.755960 4.630043 8.154201 3.399135 6.981978 5.409134 6.609543 5.975818 7.094300 2.148497 3.876124 6.794787 1.084369 3.400079 2.154821 7.186573 8.385607 9.021114 8.204631 5.037614 7.121921 7.917851 2.481120 4.959016 0.000000 6.527189 6.052699 5.582740 8.643136 7.442000 5.143697 6.555204 4.829736 4.679581 7.276711 3.397948 7.488682 5.229943 4.702989 5.467695 4.984216 3.873884 2.147919 5.347237 3.399974 1.084355 2.154537 6.734524 6.930682 8.295049 7.422352 5.707600 4.805108 5.303152 4.957803 2.471114 4.297600 0.000000 6.619639 7.081279 6.057771 9.310242 7.778099 6.185509 7.615592 5.968642 5.372487 8.611898 3.876250 8.132421 5.879998 6.317254 6.123787 6.561728 3.397896 3.398610 6.457859 2.153846 2.153259 1.084495 7.860854 8.538987 9.602371 8.668116 5.965090 6.690956 7.108295 4.297516 4.291728 2.483096 2.482069 0.000000 7.407919 8.705864 4.186631 0.972695 2.333598 4.331616 3.223808 5.246645 4.661003 3.850165 6.035429 1.899478 5.435094 6.312204 6.634150 7.365593 6.438395 7.148794 7.493491 7.809121 8.406008 8.695712 3.412032 4.855096 3.518943 4.122866 4.906316 6.515121 8.261464 5.850486 7.176953 8.305622 9.285522 9.748733 0.000000 C16H13ClFNO3 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6303,-1.8158,2.0583;-3.5733,-2.4992,-.6636;2.5596,1.8457,.0687;4.4503,-1.1993,.7101;2.4663,-.9043,1.7286;1.3536,.0641,-.6546;2.609,-.7081,-.6976;.0853,-.6151,-.6591;1.4644,1.3681,-.2361;2.4826,-2.0558,-1.4137;.2235,2.2034,-.1642;3.1358,-.9293,.721;-.5554,-.876,.5515;-.5,-1.0016,-1.8641;-1.795,-1.5046,.5508;-1.7324,-1.6451,-1.8644;-.0211,2.9129,1.0159;-.6455,2.34,-1.2513;-2.3689,-1.8856,-.6584;-1.1441,3.7303,1.1178;-1.7548,3.1768,-1.1536;-2.0119,3.8641,.0332;3.3473,-.0995,-1.2202;2.1443,-1.908,-2.4401;3.465,-2.5299,-1.4421;1.7878,-2.7256,-.904;-.0905,-.5837,1.4827;-.0007,-.7852,-2.7994;-2.2137,-1.9515,-2.785;.663,2.8123,1.8506;-.4504,1.8063,-2.1731;-1.3397,4.2645,2.0409;-2.4194,3.2896,-2.003;-2.8828,4.5057,.1106;4.751,-1.3666,1.6199; 0.2845092 0.2367653 0.1695897 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= 983 RedAO= T EigKep= 1.25D-06 NBF= 983 NBsUse= 979 1.00D-06 EigRej= 8.24D-07 NBFU= 979 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= 1112 1112 1112 1112 1112 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.39042133517 -1458.45789030053 -0.067468965354 -1458.45784023695 0.000050063578 -1458.45825288059 -0.000412643644 -1458.45830619629 -0.000053315698 -1458.45830957840 -0.000003382113 -1458.45831004329 -0.000000464892 -1458.45831009598 -0.000000052689 -1458.45831010306 -0.000000007072 -1458.45831010341 -0.000000000350 -1458.45831010348 -0.000000000072 -1458.45831010 11 1.452984657981e+03 -7.318089201216e+03 2.460984446374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322115431 LenY= 11320871091 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. PT12972.400S 2024-09-12T01:38:23.000 -101.56698 -24.70953 -19.18020 -19.12759 -19.10863 -14.36327 -10.31709 -10.28906 -10.27984 -10.25228 -10.23378 -10.23113 -10.19854 -10.19622 -10.19465 -10.19335 -10.18339 -10.18189 -10.17999 -10.17908 -10.17852 -10.17162 -9.48155 -7.24559 -7.23675 -7.23629 -1.24582 -1.12059 -1.05760 -1.03276 -0.96144 -0.90466 -0.86669 -0.85321 -0.80063 -0.77066 -0.76067 -0.75451 -0.75279 -0.68085 -0.65848 -0.64525 -0.63788 -0.61529 -0.60228 -0.56909 -0.56373 -0.54421 -0.53536 -0.51621 -0.50901 -0.49379 -0.49165 -0.48857 -0.47209 -0.46509 -0.46158 -0.45362 -0.44957 -0.44085 -0.43481 -0.42785 -0.42507 -0.42193 -0.40857 -0.40082 -0.39838 -0.38618 -0.37696 -0.37382 -0.36929 -0.36263 -0.35349 -0.34799 -0.33980 -0.33108 -0.30196 -0.29194 -0.28170 -0.27118 -0.26767 -0.26153 -0.25085 -0.04954 -0.03912 -0.02830 -0.01850 -0.01338 -0.00723 0.00100 0.01030 0.01527 0.01580 0.02242 0.03023 0.03321 0.03741 0.04007 0.04557 0.05163 0.05485 0.05866 0.06161 0.06653 0.06821 0.07482 0.07599 0.08466 0.08761 0.09401 0.09470 0.10097 0.10424 0.10858 0.10952 0.11255 0.11699 0.12124 0.12365 0.12424 0.12813 0.13259 0.13695 0.13900 0.14291 0.14520 0.15152 0.15390 0.15589 0.15836 0.16002 0.16520 0.16657 0.16871 0.16914 0.17677 0.17772 0.18084 0.18378 0.18562 0.18907 0.19265 0.19682 0.19860 0.19931 0.20080 0.20542 0.20836 0.21420 0.21530 0.21816 0.22151 0.22631 0.22793 0.23048 0.23166 0.23549 0.23942 0.24152 0.24282 0.24548 0.24847 0.25213 0.25499 0.25674 0.25979 0.26245 0.26879 0.27471 0.27585 0.27697 0.27841 0.28500 0.28668 0.28933 0.29334 0.29642 0.30066 0.30297 0.30679 0.31299 0.31935 0.32094 0.32398 0.32730 0.32790 0.32851 0.33163 0.33496 0.34210 0.34587 0.34874 0.34898 0.35251 0.35620 0.35777 0.36030 0.36567 0.37279 0.37603 0.38109 0.38212 0.38949 0.39013 0.39284 0.39972 0.40053 0.40269 0.40912 0.41055 0.41746 0.42408 0.42499 0.42997 0.43562 0.43802 0.44057 0.44789 0.45426 0.45853 0.46161 0.46336 0.47078 0.47622 0.48065 0.48708 0.49409 0.49869 0.50550 0.50965 0.51333 0.51779 0.52271 0.52294 0.52644 0.52875 0.53373 0.53601 0.54322 0.54684 0.54856 0.55712 0.55782 0.56267 0.56370 0.56428 0.57037 0.57134 0.57404 0.57599 0.58038 0.58375 0.58990 0.59184 0.59512 0.59839 0.60027 0.60865 0.61242 0.61566 0.61644 0.62200 0.62611 0.63137 0.63275 0.63751 0.64039 0.64391 0.65050 0.65359 0.65916 0.66466 0.67061 0.67547 0.68328 0.68646 0.69418 0.70063 0.70396 0.71088 0.71627 0.72034 0.72216 0.72416 0.72885 0.73111 0.73895 0.74384 0.74667 0.75521 0.75731 0.76309 0.76654 0.77246 0.77833 0.78598 0.79625 0.79968 0.80337 0.81071 0.81624 0.81918 0.82827 0.83368 0.83802 0.84019 0.85031 0.85854 0.86093 0.86936 0.88095 0.88278 0.89195 0.89586 0.90658 0.91180 0.92167 0.92872 0.93247 0.94259 0.94857 0.95684 0.96999 0.97189 0.97742 0.98149 0.99060 0.99339 1.00019 1.00560 1.01160 1.02314 1.02773 1.03303 1.03672 1.04003 1.04634 1.06078 1.06295 1.06878 1.07425 1.08001 1.08458 1.08900 1.08946 1.10483 1.10830 1.11156 1.11591 1.12001 1.12524 1.13304 1.13653 1.13982 1.14296 1.15283 1.15937 1.16082 1.16577 1.16932 1.17336 1.17657 1.18495 1.18627 1.18985 1.19525 1.20115 1.20227 1.20598 1.21273 1.21795 1.22123 1.22540 1.22726 1.23569 1.23855 1.24279 1.24524 1.25768 1.26027 1.27115 1.27246 1.27605 1.27716 1.28244 1.28836 1.29450 1.29749 1.30023 1.30336 1.30675 1.31313 1.31941 1.32397 1.32721 1.33046 1.33671 1.34068 1.34382 1.35134 1.35479 1.36025 1.36089 1.36652 1.37337 1.38146 1.38359 1.38750 1.39390 1.40126 1.40542 1.41267 1.41640 1.42339 1.42433 1.43063 1.43472 1.43888 1.44221 1.44656 1.45400 1.46403 1.47000 1.47388 1.48146 1.48614 1.49296 1.50190 1.50417 1.50447 1.51354 1.51786 1.52771 1.53094 1.54084 1.54385 1.54761 1.55398 1.55623 1.56194 1.57267 1.58002 1.58890 1.59483 1.60082 1.61621 1.62409 1.62609 1.63573 1.64684 1.65263 1.66002 1.67227 1.67275 1.69012 1.69512 1.70874 1.71488 1.71773 1.72106 1.73211 1.74208 1.74949 1.75399 1.75749 1.77015 1.78558 1.79166 1.80304 1.80990 1.82368 1.83625 1.84517 1.85938 1.86526 1.87673 1.88005 1.88534 1.89048 1.91440 1.91712 1.93392 1.94085 1.94860 1.95075 1.96103 1.97621 1.98355 1.99249 1.99715 2.00784 2.01277 2.02165 2.03366 2.04059 2.04753 2.05375 2.06022 2.07283 2.08542 2.09678 2.10092 2.11118 2.13089 2.13726 2.14363 2.15026 2.15812 2.16460 2.17471 2.17767 2.18763 2.19497 2.21586 2.22139 2.22607 2.23714 2.25306 2.26211 2.27554 2.28675 2.29984 2.31576 2.32397 2.34975 2.35586 2.35936 2.36862 2.38264 2.39012 2.40946 2.41443 2.43472 2.43653 2.44422 2.45984 2.47464 2.48550 2.49076 2.49795 2.52895 2.53015 2.54365 2.55359 2.55905 2.58737 2.60086 2.60936 2.62922 2.65446 2.67281 2.67457 2.68588 2.70821 2.71696 2.73356 2.74025 2.75259 2.77936 2.78640 2.79614 2.80004 2.80386 2.81029 2.81405 2.82495 2.82947 2.83275 2.84024 2.84783 2.85567 2.85798 2.86766 2.87232 2.88325 2.88972 2.90217 2.90455 2.91518 2.91913 2.92388 2.93190 2.94294 2.94735 2.96665 2.96834 2.98049 2.99434 3.00225 3.01026 3.02384 3.02790 3.03829 3.05585 3.05917 3.07336 3.08068 3.08795 3.09343 3.10098 3.11647 3.13104 3.14050 3.14865 3.15376 3.16068 3.16910 3.17652 3.19109 3.20089 3.20790 3.21574 3.21834 3.23624 3.24155 3.24894 3.25301 3.26038 3.27631 3.28297 3.28958 3.29804 3.30090 3.30527 3.31418 3.32146 3.32943 3.33558 3.33823 3.34766 3.35450 3.36429 3.37915 3.38452 3.39276 3.39818 3.40228 3.41440 3.42332 3.43295 3.44461 3.44946 3.46392 3.47187 3.47737 3.48497 3.49250 3.50298 3.50715 3.51206 3.53245 3.54038 3.55254 3.56649 3.56996 3.57708 3.59090 3.60597 3.61209 3.61917 3.62578 3.64102 3.64972 3.65742 3.67194 3.67328 3.68361 3.68952 3.70621 3.71305 3.71682 3.72370 3.73389 3.74149 3.75343 3.76770 3.76883 3.78903 3.79567 3.80271 3.81119 3.82004 3.83053 3.83873 3.85754 3.86901 3.88737 3.89350 3.91110 3.92996 3.93436 3.95653 3.97560 3.97782 3.99663 4.01546 4.02687 4.04353 4.05961 4.08297 4.09490 4.12414 4.14537 4.16962 4.17420 4.18949 4.19460 4.19810 4.22019 4.23025 4.23350 4.25420 4.25665 4.27362 4.27945 4.29554 4.30790 4.31950 4.32989 4.33409 4.34278 4.34746 4.35631 4.36204 4.37175 4.38014 4.38617 4.39049 4.40320 4.41099 4.42043 4.42923 4.44011 4.44920 4.45356 4.47788 4.48721 4.49061 4.51045 4.52112 4.53745 4.54469 4.55887 4.57003 4.58265 4.59313 4.60255 4.60416 4.62457 4.64853 4.65935 4.67439 4.68265 4.69701 4.70917 4.71337 4.72236 4.73410 4.74955 4.75335 4.76561 4.77959 4.79712 4.82245 4.82548 4.84329 4.85074 4.87348 4.90819 4.93549 4.95890 4.98879 5.00186 5.03189 5.04018 5.07106 5.08196 5.08813 5.11957 5.12878 5.16384 5.16775 5.18344 5.19660 5.20228 5.22356 5.23995 5.27357 5.27626 5.30841 5.32219 5.34619 5.36779 5.37281 5.42074 5.42324 5.45444 5.47029 5.47858 5.51252 5.53359 5.56245 5.58253 5.59575 5.60858 5.63511 5.65903 5.69250 5.69384 5.74592 5.75375 5.83183 5.83856 5.84960 5.86217 5.88823 5.90491 5.94439 5.95540 5.97115 5.98500 6.01438 6.01845 6.02588 6.05767 6.10256 6.23136 6.29596 6.32576 6.34410 6.35995 6.45027 6.51228 6.61664 6.63156 6.65090 6.72459 6.74230 6.74668 6.82076 6.86789 6.87760 6.92280 6.95196 6.99844 7.06852 7.09449 7.10702 7.12182 7.14368 7.15389 7.17699 7.19408 7.22397 7.23468 7.24587 7.25312 7.27179 7.28267 7.29268 7.29443 7.30612 7.32208 7.32785 7.33818 7.35349 7.38193 7.39670 7.40402 7.41380 7.42422 7.43753 7.44734 7.45952 7.46819 7.47467 7.48631 7.51319 7.52608 7.56127 7.58051 7.60155 7.60487 7.61692 7.62758 7.64194 7.64758 7.66636 7.70163 7.72026 7.73213 7.73867 7.80820 7.85256 7.87033 7.88471 7.88944 7.90679 7.91815 7.94834 7.96518 7.97738 7.98585 8.00589 8.02242 8.04323 8.07103 8.10598 8.17261 8.19127 8.21400 8.26536 8.28304 8.30083 8.30968 8.32375 8.35753 8.40941 8.44432 8.45582 8.47108 8.49379 8.60826 8.66723 8.75431 8.84142 9.37246 9.38939 10.08215 10.61515 10.71174 10.93240 11.32389 11.41937 14.36698 14.40348 14.43580 14.45378 14.47929 14.47996 14.50738 14.67910 14.68792 14.74273 14.83856 14.88577 15.04041 15.12147 15.24937 19.32247 19.34457 19.38118 19.47835 19.73340 23.96779 24.02084 24.37108 24.51776 24.94802 24.95383 24.98316 24.98977 25.06361 25.16171 25.36970 25.37580 25.40593 25.41473 25.79522 25.80188 26.11523 27.07534 28.29416 36.17683 50.19823 50.47059 50.49892 67.02034 216.09712 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 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.385857 -0.530237 -0.849595 -0.593384 -0.773518 -0.217825 -0.233078 0.920085 0.675000 -0.404457 0.768724 1.157391 -0.504389 -0.253716 0.998081 -0.145947 -0.143681 -0.297937 -0.522042 -0.242085 -0.417669 -0.358869 0.188926 0.172187 0.174208 0.199215 0.192868 0.174819 0.171841 0.159319 0.155512 0.153503 0.153474 0.152668 0.306464 -0.00000 -0.0162 -1.9475 -4.4859 4.8905 -136.6726 -135.4600 -121.2795 -24.7949 4.2489 6.6166 -5.5352 -4.3226 9.8578 -24.7949 4.2489 6.6166 64.0945 -28.3895 -19.3400 -20.3566 -27.4366 16.5307 4.8277 -7.4876 11.4277 -9.2049 -3831.2506 -3552.4001 -1223.9541 -269.9603 210.2734 -170.8537 66.4375 49.7141 36.0357 -1232.9921 -761.3591 -747.6962 -56.9801 20.8833 -2.5455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Single Point flamprop-m CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.4583101 RMSD=8.069e-09 Dipole=-0.1652534,0.6385228,1.8074715 Quadrupole=-0.8712645,-6.629574,7.5008385,17.8190622,-2.5494476,6.3237401 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -2.2395420727 2.1587698062 -2.160782499 0 -3.451902484 2.7175329809 0.4818336221 0 2.424070378 -2.0113437709 0.1109315077 0 4.5745539316 0.9213618551 -0.0706121434 0 2.7103614398 0.8478827494 -1.3276080079 0 1.261084206 -0.1998321093 0.8304907502 0 2.5507460561 0.4714475944 1.0762112597 0 0.0489209551 0.5702324116 0.7443976923 0 1.3344701897 -1.47578265 0.3261570228 0 2.4295287465 1.7710958417 1.8769910228 0 0.058393648 -2.2088717365 0.0484909561 0 3.2557605507 0.7518446428 -0.2517405669 0 -0.4248997534 0.9628404407 -0.5067803834 0 -0.6484509047 0.9137070663 1.9018212925 0 -1.6115379615 1.6806786493 -0.5973241459 0 -1.8269670515 1.6458950225 1.8128675242 0 -0.0907373667 -2.8133857915 -1.2037407872 0 -0.9406538844 -2.3562354001 1.0158874041 0 -2.2984938075 2.0175165837 0.5650711343 0 -1.2451514628 -3.5352784085 -1.4963062632 0 -2.0833641197 -3.0988222123 0.7275444488 0 -2.2425284654 -3.6798717332 -0.5310322722 0 3.1799481779 -0.2258755664 1.6296758939 0 1.9627673625 1.5771933304 2.843575499 0 3.4307778357 2.1672564274 2.0537759432 0 1.8459175789 2.525157421 1.3459609239 0 0.1269505204 0.7028323525 -1.3993272662 0 -0.2791327726 0.5953755672 2.867867385 0 -2.3928728773 1.9219653808 2.6940902786 0 0.6928589864 -2.7057181646 -1.9450201575 0 -0.8214985147 -1.9047787544 1.9929548296 0 -1.3646097272 -3.9871841217 -2.4747579373 0 -2.850081371 -3.2211195034 1.4845206081 0 -3.1385735398 -4.2475141036 -0.7568965059 0 4.9915665502 1.1293402668 -0.9244165584