Gaussian 16 GINC-HAMILTON37 ALCAMI Optimization tebufloquin CONF9 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 77 77 582 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H20FNO2)] C1[X(C17H20FNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 269.18580319999984 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3403,3.3853,.416;1.7202,-1.6168,-.6742;1.9752,-2.0185,1.5108;1.1598,2.4331,.0067;-3.3747,-1.0473,-.0245;-2.1639,-.1191,-.0144;-3.4731,-1.7289,-1.3944;-4.6812,-.3016,.2392;-3.1988,-2.1124,1.0645;-.9038,-.6329,-.2271;.2326,.1963,-.2203;-2.2932,1.2687,.2051;.1094,1.5846,-.0074;-1.1925,2.0731,.2029;1.5533,-.2727,-.4186;2.6275,.5671,-.4043;2.3602,1.9562,-.1839;4.0348,.0977,-.5925;3.5017,2.9192,-.1625;1.9136,-2.4364,.3861;1.9948,-3.8635,-.0325;-4.3385,-2.394,-1.4239;-3.5883,-.9957,-2.1946;-2.5902,-2.3297,-1.6164;-4.8876,.4532,-.5217;-5.5116,-1.009,.2277;-4.6867,.1889,1.2143;-4.0557,-2.7889,1.0728;-2.3051,-2.7169,.9049;-3.123,-1.6579,2.0539;-.7821,-1.6932,-.4068;-3.2604,1.7209,.3768;4.524,.646,-1.3986;4.6245,.2689,.31;4.099,-.9604,-.833;4.2278,2.6547,.6087;4.0397,2.9182,-1.1125;3.1476,3.9291,.0297;.9854,-4.2809,-.0448;2.5832,-4.4312,.6837;2.4148,-3.9773,-1.029; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490589/Gau-1659604.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490589/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tebufloquin CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 12 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 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 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 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 20 21 21 21 14 15 20 20 13 17 6 7 8 9 10 12 22 23 24 25 26 27 28 29 30 11 31 13 15 14 32 14 16 17 18 19 33 34 35 36 37 38 21 39 40 41 1.3376 1.3783 1.354 1.2014 1.3504 1.3056 1.5256 1.5333 1.5272 1.5334 1.3774 1.4111 1.0918 1.0914 1.0907 1.0915 1.0909 1.0915 1.0918 1.0908 1.0915 1.4068 1.0822 1.4099 1.4155 1.3633 1.0814 1.4064 1.3635 1.4317 1.4954 1.4937 1.0908 1.0915 1.087 1.0918 1.0918 1.0873 1.4894 1.0924 1.087 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 15 13 6 6 6 7 7 8 5 5 10 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 11 10 10 13 6 6 14 4 4 11 1 1 12 2 2 11 15 15 17 4 4 16 16 16 16 33 33 34 17 17 17 36 36 37 2 2 3 20 20 20 39 39 40 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 7 8 9 8 9 9 10 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 13 15 15 14 32 32 11 14 14 12 13 13 11 16 16 17 18 18 16 19 19 33 34 35 34 35 35 36 37 38 37 38 38 3 21 21 39 40 41 40 41 41 117.538 118.9504 109.1076 112.3805 109.0776 108.4464 109.4539 108.3371 119.8764 121.7853 118.3381 110.2283 111.2937 112.0108 107.8035 107.492 107.8341 112.276 109.4401 112.2089 107.2899 108.1167 107.2702 110.2324 112.0291 111.2549 107.5032 107.796 107.8478 121.2296 119.5952 119.1749 120.6981 123.9011 115.4008 120.4057 121.1929 118.4012 123.5295 120.0132 116.4568 119.2941 117.8359 122.869 117.5174 120.4779 121.9708 116.88 123.1438 119.9737 123.2672 117.7146 119.0178 110.9362 110.7999 112.8875 106.8545 107.4149 107.6798 111.2306 111.3178 110.6368 106.6615 108.4709 108.3741 121.9979 111.5711 126.4105 108.5964 110.164 112.2671 107.9399 107.8564 109.8855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 20 20 15 15 17 17 13 13 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 6 6 31 31 10 10 15 15 10 10 13 13 6 6 32 32 4 4 11 11 2 2 11 11 15 15 18 18 15 15 15 17 17 17 4 4 4 16 16 16 2 2 2 3 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 15 15 20 20 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 11 16 3 21 11 14 16 19 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 13 15 13 15 4 14 4 14 2 16 2 16 1 13 1 13 1 12 1 12 17 18 17 18 4 19 4 19 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 -90.7661 91.3104 -1.9212 176.531 -0.0941 179.6403 -0.2484 -179.9908 -60.1206 119.6988 179.5616 -0.619 59.4016 -120.779 -179.6566 -60.0956 60.7083 -56.9501 62.6109 -176.5852 61.0545 -179.3845 -58.5806 61.3403 -179.6359 -60.679 -59.3589 59.6648 178.6218 -178.0718 -59.048 59.9089 -179.9141 -60.2502 60.5567 -60.6067 59.0572 179.8641 57.4662 177.1301 -62.063 -179.8288 0.3968 0.3456 -179.4287 -179.7311 0.1684 0.0909 179.9905 -0.6358 179.334 179.1394 -0.8907 -179.7938 0.4632 0.2339 -179.5091 2.1005 179.9909 -177.9282 -0.0378 -179.8644 -0.2506 0.2333 179.8471 -0.1624 -179.7815 179.5903 -0.0288 177.5654 -3.0193 -0.2636 179.1516 0.4248 -179.836 -179.01 0.7292 126.0058 -115.4778 5.3858 -54.5963 63.9202 -175.2163 121.2801 -119.9176 0.6492 -58.4736 60.3287 -179.1045 -88.2581 153.7229 30.9093 90.1108 -27.9082 -150.7218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 582 A 916 603 1724.8184940503 41 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= 582 RedAO= T EigKep= 1.14D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 8.88D-07 NBFU= 577 Berny optimization. local minimum Step number 20 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00092 0.00329 0.00330 0.00393 0.00482 0.00579 0.01501 0.01540 0.01637 0.01787 0.01935 0.01999 0.02043 0.02108 0.02122 0.02202 0.02257 0.02285 0.02342 0.02412 0.02487 0.02561 0.05092 0.05385 0.05426 0.05444 0.05478 0.05566 0.05624 0.05632 0.05720 0.06180 0.07097 0.07165 0.07367 0.07390 0.07417 0.07622 0.13950 0.15329 0.15475 0.15744 0.15872 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16009 0.16020 0.16073 0.16111 0.16246 0.16312 0.16479 0.16911 0.19694 0.23701 0.23931 0.24085 0.24703 0.24990 0.25009 0.25034 0.25143 0.25421 0.25845 0.27126 0.27650 0.29146 0.29504 0.30027 0.32124 0.32698 0.33280 0.33797 0.34269 0.34538 0.34593 0.34597 0.34606 0.34634 0.34637 0.34642 0.34659 0.34666 0.34704 0.34724 0.34743 0.34851 0.35032 0.35117 0.35155 0.35351 0.35528 0.35982 0.36461 0.37872 0.39709 0.41944 0.42339 0.43253 0.43829 0.47034 0.48685 0.50392 0.51432 0.53119 0.54333 0.55658 0.65134 1.06709 -3.24986186e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.57264 2.64662 2.58883 2.28629 2.57340 2.49364 2.90516 2.91908 2.90540 2.91904 2.61646 2.67893 2.06783 2.06728 2.06478 2.06665 2.06573 2.06678 2.06769 2.06454 2.06726 2.66715 2.04429 2.68804 2.68104 2.58681 2.04295 2.66615 2.58893 2.71754 2.83858 2.83702 2.06617 2.06760 2.05770 2.06825 2.06866 2.05852 2.81951 2.06516 2.05539 2.06428 2.06193 2.07214 1.90412 1.96113 1.90701 1.89196 1.90808 1.89097 2.09608 2.12814 2.05896 1.91848 1.93400 1.94802 1.88852 1.88442 1.88862 1.95151 1.90695 1.95060 1.87956 1.89224 1.88031 1.91743 1.95042 1.93403 1.88343 1.88847 1.88821 2.12004 2.09855 2.06460 2.11062 2.16076 2.01178 2.10204 2.12536 2.05579 2.15502 2.10847 2.01969 2.06696 2.06120 2.15502 2.04840 2.09705 2.13673 2.03872 2.14000 2.10441 2.15195 2.05338 2.07785 1.93275 1.92753 1.95141 1.86981 1.88977 1.89000 1.93458 1.93371 1.92662 1.86432 1.90219 1.90095 2.13273 1.93478 2.21567 1.90515 1.91727 1.91110 1.92271 1.88128 1.92587 -1.58257 1.60597 -0.03215 3.10765 -0.00338 3.13435 -0.00228 -3.14083 -1.06390 2.07451 3.12063 -0.02414 1.02125 -2.12352 -3.13746 -1.05087 1.05532 -0.99677 1.08982 -3.08718 1.06124 -3.13536 -1.02917 1.06950 -3.13473 -1.05540 -1.03618 1.04278 3.12211 -3.10505 -1.02609 1.05323 3.13680 -1.05637 1.05094 -1.06368 1.02633 3.13364 0.99494 3.08495 -1.09092 -3.14055 0.00215 0.00410 -3.13639 -3.13918 0.00230 -0.00071 3.14078 -0.00476 3.12869 3.13575 -0.01399 3.13976 0.00185 0.00565 -3.13226 0.05336 -3.13633 -3.09596 -0.00246 -3.14126 -0.00217 0.00043 3.13952 0.00264 -3.13645 3.14066 0.00157 3.08970 -0.06294 -0.00250 3.12805 0.00515 -3.13952 -3.12563 0.01288 2.17710 -2.03776 0.06801 -0.97594 1.09238 -3.08503 2.12721 -2.08939 0.01784 -1.01148 1.05511 -3.12085 -1.06335 3.10992 0.99234 2.07634 -0.03358 -2.15116 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 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0.00006 -0.00010 -0.00000 -0.00010 -0.00011 -0.00008 -0.00003 -0.00004 -0.00001 0.00016 0.00016 0.00015 0.00007 0.00007 0.00006 0.00019 0.00023 0.00016 0.00012 0.00015 0.00009 -0.00008 -0.00002 0.00006 0.00001 0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00004 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00004 0.00003 0.00002 -0.00005 -0.00006 0.00009 -0.00002 0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00001 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2.28630 2.57346 2.49366 2.90518 2.91909 2.90541 2.91905 2.61645 2.67892 2.06783 2.06728 2.06478 2.06665 2.06573 2.06678 2.06769 2.06454 2.06726 2.66718 2.04429 2.68799 2.68106 2.58683 2.04296 2.66616 2.58894 2.71753 2.83861 2.83704 2.06617 2.06760 2.05770 2.06824 2.06867 2.05852 2.81950 2.06518 2.05538 2.06428 2.06190 2.07210 1.90413 1.96114 1.90698 1.89196 1.90807 1.89098 2.09607 2.12814 2.05897 1.91846 1.93399 1.94801 1.88854 1.88444 1.88864 1.95149 1.90693 1.95059 1.87959 1.89225 1.88032 1.91743 1.95039 1.93401 1.88345 1.88849 1.88822 2.12002 2.09859 2.06457 2.11062 2.16073 2.01181 2.10206 2.12536 2.05576 2.15503 2.10843 2.01972 2.06699 2.06123 2.15497 2.04834 2.09714 2.13671 2.03872 2.14000 2.10441 2.15199 2.05336 2.07784 1.93272 1.92753 1.95140 1.86981 1.88978 1.89001 1.93460 1.93366 1.92661 1.86433 1.90223 1.90095 2.13271 1.93477 2.21570 1.90503 1.91726 1.91114 1.92274 1.88125 1.92596 -1.58302 1.60550 -0.03215 3.10754 -0.00338 3.13431 -0.00223 -3.14091 -1.06379 2.07467 3.12073 -0.02400 1.02134 -2.12338 -3.13750 -1.05092 1.05527 -0.99679 1.08979 -3.08720 1.06123 -3.13537 -1.02918 1.06945 -3.13477 -1.05544 -1.03625 1.04272 3.12204 -3.10512 -1.02616 1.05316 3.13680 -1.05637 1.05093 -1.06369 1.02632 3.13362 0.99493 3.08495 -1.09094 -3.14048 0.00218 0.00412 -3.13641 -3.13926 0.00222 -0.00073 3.14075 -0.00475 3.12866 3.13580 -0.01398 3.13968 0.00181 0.00560 -3.13227 0.05341 -3.13626 -3.09595 -0.00243 -3.14126 -0.00218 0.00045 3.13952 0.00271 -3.13637 3.14069 0.00160 3.08973 -0.06284 -0.00249 3.12813 0.00510 -3.13944 -3.12576 0.01288 2.17737 -2.03749 0.06830 -0.97560 1.09272 -3.08467 2.12786 -2.08874 0.01844 -1.01095 1.05563 -3.12037 -1.06342 3.10989 0.99218 2.07615 -0.03372 -2.15143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001412 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.616886e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 20 21 21 21 14 15 20 20 13 17 6 7 8 9 10 12 22 23 24 25 26 27 28 29 30 11 31 13 15 14 32 14 16 17 18 19 33 34 35 36 37 38 21 39 40 41 1.3614 1.4005 1.3699 1.2099 1.3618 1.3196 1.5373 1.5447 1.5375 1.5447 1.3846 1.4176 1.0942 1.094 1.0926 1.0936 1.0931 1.0937 1.0942 1.0925 1.0939 1.4114 1.0818 1.4224 1.4187 1.3689 1.0811 1.4109 1.37 1.4381 1.5021 1.5013 1.0934 1.0941 1.0889 1.0945 1.0947 1.0893 1.492 1.0928 1.0877 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 15 13 6 6 6 7 7 8 5 5 10 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 11 10 10 13 6 6 14 4 4 11 1 1 12 2 2 11 15 15 17 4 4 16 16 16 16 33 33 34 17 17 17 36 36 37 2 2 3 20 20 20 39 39 40 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 7 8 9 8 9 9 10 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 13 15 15 14 32 32 11 14 14 12 13 13 11 16 16 17 18 18 16 19 19 33 34 35 34 35 35 36 37 38 37 38 38 3 21 21 39 40 41 40 41 41 118.1396 118.725 109.0978 112.3644 109.2638 108.4012 109.3248 108.3447 120.0968 121.9333 117.9697 109.9208 110.8103 111.6134 108.2044 107.9694 108.2101 111.8133 109.26 111.7612 107.6911 108.4171 107.7339 109.8609 111.7511 110.8117 107.9124 108.2015 108.1863 121.4692 120.2381 118.2927 120.9294 123.8025 115.2666 120.4381 121.774 117.7879 123.4736 120.8064 115.7196 118.4282 118.0983 123.4734 117.3649 120.1521 122.4256 116.8103 122.6127 120.5739 123.2978 117.6502 119.0518 110.7386 110.4391 111.8076 107.132 108.2758 108.289 110.843 110.7935 110.3873 106.8175 108.9877 108.9164 122.1965 110.8549 126.9485 109.157 109.8517 109.4979 110.1633 107.7894 110.344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 20 20 15 15 17 17 13 13 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 6 6 31 31 10 10 15 15 10 10 13 13 6 6 32 32 4 4 11 11 2 2 11 11 15 15 18 18 15 15 15 17 17 17 4 4 4 16 16 16 2 2 2 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 15 15 20 20 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 11 16 3 21 11 14 16 19 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 13 15 13 15 4 14 4 14 2 16 2 16 1 13 1 13 1 12 1 12 17 18 17 18 4 19 4 19 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 -90.6747 92.0152 -1.8418 178.0554 -0.1936 179.5852 -0.1305 -179.9565 -60.957 118.8607 178.7991 -1.3832 58.5134 -121.6689 -179.763 -60.2104 60.4653 -57.1106 62.442 -176.8823 60.8044 -179.643 -58.9673 61.2776 -179.6067 -60.4702 -59.3687 59.747 178.8836 -177.9065 -58.7908 60.3458 179.7255 -60.5255 60.2143 -60.9444 58.8045 179.5443 57.0059 176.7549 -62.5053 -179.9402 0.123 0.235 -179.7018 -179.862 0.1319 -0.0407 179.9532 -0.2729 179.2605 179.665 -0.8015 179.8948 0.1057 0.3235 -179.4656 3.0571 -179.6985 -177.3855 -0.1411 -179.981 -0.1246 0.0248 179.8813 0.1515 -179.7054 179.9467 0.0898 177.0266 -3.6062 -0.1432 179.224 0.2953 -179.881 -179.0856 0.7381 124.7386 -116.7551 3.8969 -55.9173 62.5889 -176.759 121.8802 -119.7132 1.0224 -57.9535 60.4532 -178.8113 -60.9254 178.1851 56.8567 118.9657 -1.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0431993036 PCM SMD-Coulomb. 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4.366131 7.621287 7.710225 8.405406 0.000000 8.735739 3.289641 2.589443 7.121264 6.635710 6.270613 6.711935 8.116147 5.925151 5.093233 5.235591 7.382168 6.543488 7.472045 4.486500 5.267034 6.586035 5.158619 7.651319 2.123988 1.087667 7.242028 7.435662 5.810893 8.780581 8.513076 8.371131 6.513231 4.861231 6.177322 4.274838 8.338632 6.057569 5.415328 4.311994 7.489210 7.922180 8.576372 1.787946 0.000000 8.592616 2.598778 3.124647 6.695215 6.922164 6.371727 6.745328 8.453017 6.588565 5.052296 4.959250 7.416954 6.262315 7.348689 3.943728 4.567909 5.993054 4.233392 6.969898 2.123062 1.092372 7.395915 7.249939 5.748384 8.926635 8.938489 8.841186 7.253677 5.561307 6.995904 4.284197 8.442417 4.918025 4.741965 3.229615 6.923907 7.009073 7.968471 1.765506 1.789531 0.000000 C17H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7639,-3.6639,.406;-1.4541,1.837,-.6243;-1.5473,2.3279,1.5795;-1.5915,-2.2844,.0748;3.5065,.3996,-.1095;2.147,-.3165,-.0602;3.6865,1.0471,-1.5003;4.6825,-.5601,.135;3.5428,1.4992,.9748;.9767,.4024,-.235;-.2867,-.2253,-.1941;2.0429,-1.7134,.158;-.4003,-1.6264,.0236;.8164,-2.3202,.1933;-1.5163,.4647,-.3517;-2.728,-.1726,-.3009;-2.7049,-1.5935,-.081;-4.033,.5563,-.4502;-4.0043,-2.3429,-.0192;-1.4588,2.7069,.434;-1.3406,4.1176,-.0374;4.653,1.5577,-1.5516;3.6582,.289,-2.2885;2.9053,1.7828,-1.706;4.7324,-1.3438,-.626;5.6198,.001,.096;4.6198,-1.0361,1.1177;4.5089,2.0124,.9516;2.7613,2.2468,.8196;3.4091,1.0674,1.971;1.0137,1.4695,-.4088;2.9165,-2.3339,.3011;-4.629,.1217,-1.2573;-4.6237,.474,.467;-3.8836,1.6129,-.6669;-4.6476,-1.9424,.7705;-4.5563,-2.2419,-.9591;-3.8239,-3.4,.1726;-.3963,4.2384,-.5741;-1.3783,4.7954,.8124;-2.1517,4.338,-.7352; 0.3968524 0.2497999 0.1654233 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 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= 582 RedAO= T EigKep= 1.20D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 9.45D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 -3.96084187e-02 2.43176585e+00 -1.27738094e+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 36 37 38 39 40 41 9 8 8 7 6 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 1 1 1 1 1 1 1 -0.003414723 0.015950709 0.002494013 0.000812628 -0.007879855 -0.010742841 0.001496592 0.004034764 0.015851833 -0.004181433 0.011115490 0.001983530 -0.000658557 0.000543663 0.000353992 -0.000899199 0.000692511 -0.000094914 -0.000576793 -0.003273455 -0.004913360 -0.005276855 0.001832961 0.000889343 0.000489834 -0.004724034 0.003664706 0.001652421 -0.004606036 -0.000746677 0.000069317 -0.005215899 -0.001768365 -0.005904295 0.001561652 0.000785711 -0.004085026 0.001799432 0.000814399 0.001824541 -0.010611723 -0.001350867 -0.003512339 0.009862234 0.001097687 0.004044580 0.000673672 -0.000792274 0.009276891 -0.001736709 -0.001209764 0.003642458 -0.002468636 -0.001170112 0.003175919 0.003838015 0.000402870 0.000187144 -0.011092641 -0.006464801 0.001136276 -0.004906107 -0.000508432 -0.001579487 -0.000984720 0.000379105 -0.000131701 0.001783869 -0.000845315 0.001287060 -0.000602410 0.000107106 0.000263843 0.000936935 -0.001361690 -0.001105067 -0.001383532 -0.000124343 0.000595342 0.000541792 0.001432670 -0.001676141 -0.000878719 -0.000330510 0.001172334 -0.000523512 -0.000481789 0.000180230 0.001362058 0.001304118 0.001858502 0.000487905 0.000189576 0.000853695 0.001038600 0.000081933 0.000442067 0.001373589 -0.001172785 0.000549586 0.000745441 0.001803738 -0.001902099 -0.001979403 0.000055618 0.001158870 -0.001041110 0.001250957 0.000755675 -0.000582320 -0.001798002 -0.001192682 0.001223132 0.000379566 -0.002119737 0.000876500 0.000113372 0.000767320 0.000416927 0.002100716 0.000523008 0.001798971 -0.001659718 0.015950709 0.003753145 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.249324967700 -965.249325702969 -0.000000735270 -965.249325710010 -0.000000007041 -965.249325711085 -0.000000001075 -965.249325711497 -0.000000000412 -965.249325711530 -0.000000000033 -965.249325711555 -0.000000000025 -965.249325712 7 9.611539539032e+02 -5.678685788096e+03 2.038972618074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 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) PT89448S 2024-09-19T12:25:23.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C 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 H H H H H H H -0.195725 -0.017350 -0.312914 -0.034184 0.462641 0.560404 -0.655526 -0.556850 -0.638457 0.084483 0.307115 -0.589422 -0.181052 -0.549196 -0.142783 1.205429 -0.778767 -0.174726 -0.773970 0.122518 -0.555208 0.153477 0.152364 0.154921 0.156346 0.164140 0.156577 0.153796 0.155246 0.151523 0.159659 0.173782 0.178768 0.194899 0.171699 0.181887 0.185504 0.169174 0.212944 0.192988 0.193845 -0.00000 -24.69706 -19.19040 -19.13562 -14.31866 -10.32747 -10.26419 -10.25583 -10.22862 -10.22265 -10.20115 -10.19956 -10.19333 -10.18874 -10.18334 -10.17832 -10.17757 -10.16681 -10.16200 -10.15157 -10.15136 -10.15026 -1.23362 -1.13253 -1.04863 -0.96014 -0.87260 -0.83296 -0.82033 -0.78357 -0.76315 -0.75436 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0.94701 0.95700 0.97230 0.98468 0.99093 0.99841 1.00223 1.00970 1.01469 1.02171 1.03598 1.04601 1.05962 1.07530 1.07698 1.07899 1.09767 1.10159 1.12326 1.13695 1.13775 1.14639 1.15218 1.16602 1.17263 1.17923 1.18588 1.19925 1.21281 1.22749 1.24302 1.25470 1.25826 1.26447 1.28023 1.31361 1.32398 1.33445 1.34548 1.36218 1.36801 1.39545 1.41797 1.42722 1.43621 1.44117 1.44541 1.44617 1.45603 1.46058 1.46365 1.46752 1.47110 1.47511 1.48832 1.49873 1.50182 1.51380 1.51601 1.51993 1.52931 1.53586 1.53839 1.55042 1.55659 1.56568 1.56960 1.57453 1.57863 1.58193 1.58580 1.59723 1.60848 1.62833 1.63104 1.63268 1.64027 1.65048 1.65074 1.65542 1.65976 1.67092 1.68503 1.68647 1.69326 1.70281 1.70911 1.71339 1.72350 1.73519 1.74331 1.75670 1.76868 1.77662 1.78021 1.78610 1.79281 1.80164 1.80648 1.82252 1.83619 1.84560 1.84804 1.85824 1.87469 1.88186 1.89888 1.90783 1.91014 1.91641 1.92322 1.92862 1.96709 1.97155 1.98383 1.99624 2.00110 2.01317 2.02485 2.02949 2.04562 2.05127 2.06925 2.08217 2.09395 2.11355 2.11991 2.12367 2.13884 2.14259 2.16431 2.16756 2.18372 2.18787 2.20432 2.21199 2.22384 2.24145 2.26997 2.27300 2.28717 2.29559 2.30722 2.31794 2.32703 2.36353 2.36755 2.39288 2.40971 2.43450 2.45060 2.45277 2.47167 2.47820 2.48815 2.49778 2.50674 2.51043 2.51526 2.52876 2.53404 2.53998 2.54624 2.55094 2.55962 2.56280 2.56725 2.57517 2.57733 2.58098 2.58928 2.59525 2.60012 2.61954 2.63264 2.63553 2.64329 2.66636 2.67264 2.67418 2.68534 2.69234 2.70895 2.71061 2.71779 2.72610 2.74856 2.75918 2.76622 2.77089 2.78169 2.79663 2.82245 2.84951 2.85713 2.86672 2.86931 2.88900 2.90466 2.90870 2.91642 2.94350 2.95037 2.96206 2.96551 2.96989 3.00820 3.02776 3.03024 3.05396 3.08036 3.08437 3.10947 3.11279 3.13411 3.14588 3.15253 3.18436 3.19967 3.21338 3.22775 3.23507 3.25647 3.26918 3.28266 3.29867 3.31137 3.36040 3.40405 3.41810 3.43686 3.49667 3.54760 3.57199 3.62904 3.63616 3.66466 3.69348 3.76394 3.78215 3.78262 3.78885 3.79593 3.80950 3.81531 3.82161 3.83109 3.83684 3.84741 3.85801 3.87401 3.88157 3.90005 3.90798 3.95541 3.97865 4.02630 4.07688 4.08245 4.12521 4.16983 4.19369 4.24623 4.27355 4.28698 4.37525 4.40615 4.47979 4.59002 4.87071 4.88546 5.07670 5.17407 5.19817 5.29744 5.38305 5.68145 5.90886 6.34004 6.48395 6.75588 23.56342 23.77538 23.82690 23.84680 23.89171 23.91230 23.96297 23.96818 23.97982 23.98540 23.98775 24.00699 24.01437 24.02402 24.11066 24.11365 24.17462 35.72452 49.95253 49.97912 66.81010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C 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 H H H H H H H -0.206646 -0.048853 -0.322479 -0.033439 0.460977 0.542689 -0.657959 -0.551258 -0.635807 0.045741 0.290826 -0.557846 -0.214865 -0.575374 -0.135262 1.239088 -0.736278 -0.175967 -0.767080 0.149791 -0.541341 0.154731 0.152716 0.155951 0.156766 0.164898 0.157205 0.155146 0.155459 0.152368 0.162299 0.176413 0.180912 0.194046 0.173422 0.182985 0.186857 0.170698 0.202278 0.193095 0.203098 -0.00000 -1.12966126e-01 2.50719848e+00 -1.31543297e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2871 6.3727 -3.3435 7.2022 -97.4383 -127.3092 -133.8845 -1.6596 5.6447 -4.6797 22.1057 -7.7652 -14.3405 -1.6596 5.6447 -4.6797 -57.4032 133.9659 -5.0598 -13.9730 -8.2520 -11.0820 1.8055 -16.5094 -20.0160 7.3215 -5035.6951 -2917.0736 -501.3734 17.4103 32.6122 -147.1402 -15.4780 24.5017 -27.4384 -1344.3541 -1011.2957 -613.4422 -19.5711 24.3199 3.8404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.2493257 4.902E-9 9.96E-6 15.8876585,-5.4632892,-10.4243693,2.6169562,-5.5615963,2.5594314 C01 [X(C17H20F1N1O2)] 0.5040427 -2.467646 -1.2983966 0.000001063 -0.000031176 -0.000005507 -0.000027636 0.000002867 -0.000016667 -0.000005937 -0.000000076 -0.000005987 0.000016785 0.000026498 0.000000178 0.000001446 0.000002308 -0.000008699 0.000005174 0.000003205 0.000001345 0.000000992 -0.000006263 -0.000002715 -0.000008078 -0.000001624 -0.000003679 0.000003207 -0.000007426 0.000005794 -0.000012089 -0.000007461 -0.000001027 0.000004903 0.000020901 -0.000003316 -0.000001697 -0.000013515 0.000001227 -0.000025410 -0.000041891 -0.000004510 0.000002869 0.000043598 0.000004996 0.000017666 0.000004966 0.000001268 -0.000011906 0.000009694 0.000010537 -0.000008062 -0.000017059 0.000005731 0.000010536 -0.000000417 0.000005713 0.000005337 0.000010353 0.000004679 0.000016017 -0.000007740 0.000021900 0.000025911 -0.000002957 0.000010525 0.000003310 -0.000002170 -0.000000170 0.000001503 -0.000001682 0.000000165 0.000001475 -0.000000949 -0.000000437 0.000001209 -0.000004949 -0.000002495 0.000001598 -0.000004178 -0.000002655 -0.000001075 -0.000005254 -0.000003079 0.000000455 -0.000001224 -0.000002720 0.000001740 0.000001162 -0.000004126 -0.000000647 -0.000000970 -0.000003623 0.000004768 -0.000000134 -0.000001119 0.000000245 -0.000000101 -0.000003264 -0.000002497 0.000004422 0.000000911 -0.000002592 0.000004288 0.000000606 0.000002499 0.000006817 0.000001079 -0.000004042 0.000001919 0.000000213 -0.000003224 0.000002605 0.000000907 -0.000004613 0.000000464 0.000002101 -0.000005011 0.000006731 -0.000004169 -0.000003000 0.000008663 0.000001954 -0.000003192 -0.000002243 -0.000001865 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3783,3.4261,.3873;1.7228,-1.6245,-.669;1.965,-2.0627,1.5346;1.1687,2.4681,-.0073;-3.3936,-1.055,-.0087;-2.1771,-.1151,-.0082;-3.5008,-1.7422,-1.388;-4.7096,-.3088,.2653;-3.2075,-2.13,1.0849;-.9061,-.6243,-.2143;.2309,.2118,-.2184;-2.3087,1.2816,.1955;.1078,1.6144,-.0155;-1.2047,2.0908,.1871;1.5558,-.2584,-.4094;2.6405,.5784,-.4021;2.3794,1.977,-.1929;4.0464,.0829,-.5869;3.5314,2.9395,-.1782;1.909,-2.4664,.3955;2.0216,-3.8825,-.0607;-4.3659,-2.4121,-1.4046;-3.6271,-1.0011,-2.1827;-2.611,-2.3352,-1.6124;-4.9165,.4446,-.5;-5.537,-1.0231,.2605;-4.7006,.184,1.2417;-4.0709,-2.802,1.0964;-2.3139,-2.734,.911;-3.1206,-1.6684,2.0729;-.7639,-1.6841,-.3783;-3.2716,1.7445,.3613;4.5343,.6028,-1.4158;4.6413,.2778,.3105;4.075,-.9864,-.7903;4.2574,2.6662,.5938;4.0643,2.9224,-1.1343;3.1774,3.9522,.0108;1.0967,-4.1711,-.5662;2.2009,-4.5324,.7929;2.8373,-3.9694,-.782; Gaussian 16 GINC-HAMILTON37 ALCAMI Optimization tebufloquin CONF9 water EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3783,3.4261,.3873;1.7228,-1.6245,-.669;1.965,-2.0627,1.5346;1.1687,2.4681,-.0073;-3.3936,-1.055,-.0087;-2.1771,-.1151,-.0082;-3.5008,-1.7422,-1.388;-4.7096,-.3088,.2653;-3.2075,-2.13,1.0849;-.9061,-.6243,-.2143;.2309,.2118,-.2184;-2.3087,1.2816,.1955;.1078,1.6144,-.0155;-1.2047,2.0908,.1871;1.5558,-.2584,-.4094;2.6405,.5784,-.4021;2.3794,1.977,-.1929;4.0464,.0829,-.5869;3.5314,2.9395,-.1782;1.909,-2.4664,.3955;2.0216,-3.8825,-.0607;-4.3659,-2.4121,-1.4046;-3.6271,-1.0011,-2.1827;-2.611,-2.3352,-1.6124;-4.9165,.4446,-.5;-5.537,-1.0231,.2605;-4.7006,.184,1.2417;-4.0709,-2.802,1.0964;-2.3139,-2.734,.911;-3.1206,-1.6684,2.0729;-.7639,-1.6841,-.3783;-3.2716,1.7445,.3613;4.5343,.6028,-1.4158;4.6413,.2778,.3105;4.075,-.9864,-.7903;4.2574,2.6662,.5938;4.0643,2.9224,-1.1343;3.1774,3.9522,.0108;1.0967,-4.1711,-.5662;2.2009,-4.5324,.7929;2.8373,-3.9694,-.782; Optimization tebufloquin CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 12 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 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 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 1 1 1 1 1 1 1 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 20 21 21 21 14 15 20 20 13 17 6 7 8 9 10 12 22 23 24 25 26 27 28 29 30 11 31 13 15 14 32 14 16 17 18 19 33 34 35 36 37 38 21 39 40 41 1.3614 1.4005 1.3699 1.2099 1.3618 1.3196 1.5373 1.5447 1.5375 1.5447 1.3846 1.4176 1.0942 1.094 1.0926 1.0936 1.0931 1.0937 1.0942 1.0925 1.0939 1.4114 1.0818 1.4224 1.4187 1.3689 1.0811 1.4109 1.37 1.4381 1.5021 1.5013 1.0934 1.0941 1.0889 1.0945 1.0947 1.0893 1.492 1.0928 1.0877 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 15 13 6 6 6 7 7 8 5 5 10 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 11 10 10 13 6 6 14 4 4 11 1 1 12 2 2 11 15 15 17 4 4 16 16 16 16 33 33 34 17 17 17 36 36 37 2 2 3 20 20 20 39 39 40 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 7 8 9 8 9 9 10 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 13 15 15 14 32 32 11 14 14 12 13 13 11 16 16 17 18 18 16 19 19 33 34 35 34 35 35 36 37 38 37 38 38 3 21 21 39 40 41 40 41 41 118.1396 118.725 109.0978 112.3644 109.2638 108.4012 109.3248 108.3447 120.0968 121.9333 117.9697 109.9208 110.8103 111.6134 108.2044 107.9694 108.2101 111.8133 109.26 111.7612 107.6911 108.4171 107.7339 109.8609 111.7511 110.8117 107.9124 108.2015 108.1863 121.4692 120.2381 118.2927 120.9294 123.8025 115.2666 120.4381 121.774 117.7879 123.4736 120.8064 115.7196 118.4282 118.0983 123.4734 117.3649 120.1521 122.4256 116.8103 122.6127 120.5739 123.2978 117.6502 119.0518 110.7386 110.4391 111.8076 107.132 108.2758 108.289 110.843 110.7935 110.3873 106.8175 108.9877 108.9164 122.1965 110.8549 126.9485 109.157 109.8517 109.4979 110.1633 107.7894 110.344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 20 20 15 15 17 17 13 13 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 6 6 31 31 10 10 15 15 10 10 13 13 6 6 32 32 4 4 11 11 2 2 11 11 15 15 18 18 15 15 15 17 17 17 4 4 4 16 16 16 2 2 2 3 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 15 15 20 20 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 11 16 3 21 11 14 16 19 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 13 15 13 15 4 14 4 14 2 16 2 16 1 13 1 13 1 12 1 12 17 18 17 18 4 19 4 19 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 -90.6747 92.0152 -1.8418 178.0554 -0.1936 179.5852 -0.1305 -179.9565 -60.957 118.8607 178.7991 -1.3832 58.5134 -121.6689 -179.763 -60.2104 60.4653 -57.1106 62.442 -176.8823 60.8044 -179.643 -58.9673 61.2776 -179.6067 -60.4702 -59.3687 59.747 178.8836 -177.9065 -58.7908 60.3458 179.7255 -60.5255 60.2143 -60.9444 58.8045 179.5443 57.0059 176.7549 -62.5053 -179.9402 0.123 0.235 -179.7018 -179.862 0.1319 -0.0407 179.9532 -0.2729 179.2605 179.665 -0.8015 179.8948 0.1057 0.3235 -179.4656 3.0571 -179.6985 -177.3855 -0.1411 -179.981 -0.1246 0.0248 179.8813 0.1515 -179.7054 179.9467 0.0898 177.0266 -3.6062 -0.1432 179.224 0.2953 -179.881 -179.0856 0.7381 124.7386 -116.7551 3.8969 -55.9173 62.5889 -176.759 121.8802 -119.7132 1.0224 -57.9535 60.4532 -178.8113 -60.9254 178.1851 56.8567 118.9657 -1.9238 -123.2522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00091 0.00216 0.00272 0.00282 0.00396 0.00691 0.00885 0.01361 0.01490 0.01606 0.01697 0.01826 0.01907 0.02073 0.02134 0.02256 0.02377 0.02402 0.02548 0.02828 0.02897 0.03205 0.04484 0.04512 0.04538 0.04563 0.04621 0.04662 0.04698 0.04798 0.05286 0.05322 0.05411 0.05454 0.05529 0.05665 0.05760 0.06085 0.11354 0.11834 0.11854 0.12090 0.12180 0.12311 0.12426 0.12726 0.13217 0.13586 0.13766 0.13846 0.14200 0.14324 0.14545 0.14595 0.14659 0.14735 0.15480 0.15579 0.16486 0.17638 0.17893 0.18001 0.18236 0.18935 0.19340 0.19963 0.20438 0.21487 0.21816 0.22185 0.23437 0.25051 0.25610 0.26845 0.26967 0.27659 0.27995 0.30279 0.31299 0.32277 0.32692 0.32985 0.33025 0.33079 0.33088 0.33109 0.33250 0.33288 0.33351 0.33512 0.33809 0.33826 0.34004 0.34038 0.34149 0.34206 0.34353 0.34590 0.34745 0.35137 0.35266 0.35542 0.36043 0.36952 0.37604 0.39665 0.42082 0.42569 0.43849 0.44308 0.46157 0.48069 0.50822 0.54007 0.55327 0.82370 Angle between quadratic step and forces= 76.45 degrees. 1 2 0.00058808 0.00000021 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.57264 2.64662 2.58883 2.28629 2.57340 2.49364 2.90516 2.91908 2.90540 2.91904 2.61646 2.67893 2.06783 2.06728 2.06478 2.06665 2.06573 2.06678 2.06769 2.06454 2.06726 2.66715 2.04429 2.68804 2.68104 2.58681 2.04295 2.66615 2.58893 2.71754 2.83858 2.83702 2.06617 2.06760 2.05770 2.06825 2.06866 2.05852 2.81951 2.06516 2.05539 2.06428 2.06193 2.07214 1.90412 1.96113 1.90701 1.89196 1.90808 1.89097 2.09608 2.12814 2.05896 1.91848 1.93400 1.94802 1.88852 1.88442 1.88862 1.95151 1.90695 1.95060 1.87956 1.89224 1.88031 1.91743 1.95042 1.93403 1.88343 1.88847 1.88821 2.12004 2.09855 2.06460 2.11062 2.16076 2.01178 2.10204 2.12536 2.05579 2.15502 2.10847 2.01969 2.06696 2.06120 2.15502 2.04840 2.09705 2.13673 2.03872 2.14000 2.10441 2.15195 2.05338 2.07785 1.93275 1.92753 1.95141 1.86981 1.88977 1.89000 1.93458 1.93371 1.92662 1.86432 1.90219 1.90095 2.13273 1.93478 2.21567 1.90515 1.91727 1.91110 1.92271 1.88128 1.92587 -1.58257 1.60597 -0.03215 3.10765 -0.00338 3.13435 -0.00228 -3.14083 -1.06390 2.07451 3.12063 -0.02414 1.02125 -2.12352 -3.13746 -1.05087 1.05532 -0.99677 1.08982 -3.08718 1.06124 -3.13536 -1.02917 1.06950 -3.13473 -1.05540 -1.03618 1.04278 3.12211 -3.10505 -1.02609 1.05323 3.13680 -1.05637 1.05094 -1.06368 1.02633 3.13364 0.99494 3.08495 -1.09092 -3.14055 0.00215 0.00410 -3.13639 -3.13918 0.00230 -0.00071 3.14078 -0.00476 3.12869 3.13575 -0.01399 3.13976 0.00185 0.00565 -3.13226 0.05336 -3.13633 -3.09596 -0.00246 -3.14126 -0.00217 0.00043 3.13952 0.00264 -3.13645 3.14066 0.00157 3.08970 -0.06294 -0.00250 3.12805 0.00515 -3.13952 -3.12563 0.01288 2.17710 -2.03776 0.06801 -0.97594 1.09238 -3.08503 2.12721 -2.08939 0.01784 -1.01148 1.05511 -3.12085 -1.06335 3.10992 0.99234 2.07634 -0.03358 -2.15116 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 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 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7639,-3.6639,.406;-1.4541,1.837,-.6243;-1.5473,2.3279,1.5795;-1.5915,-2.2844,.0748;3.5065,.3996,-.1095;2.147,-.3165,-.0602;3.6865,1.0471,-1.5003;4.6825,-.5601,.135;3.5428,1.4992,.9748;.9767,.4024,-.235;-.2867,-.2253,-.1941;2.0429,-1.7134,.158;-.4003,-1.6264,.0236;.8164,-2.3202,.1933;-1.5163,.4647,-.3517;-2.728,-.1726,-.3009;-2.7049,-1.5935,-.081;-4.033,.5563,-.4502;-4.0043,-2.3429,-.0192;-1.4588,2.7069,.434;-1.3406,4.1176,-.0374;4.653,1.5577,-1.5516;3.6582,.289,-2.2885;2.9053,1.7828,-1.706;4.7324,-1.3438,-.626;5.6198,.001,.096;4.6198,-1.0361,1.1177;4.5089,2.0124,.9516;2.7613,2.2468,.8196;3.4091,1.0674,1.971;1.0137,1.4695,-.4088;2.9165,-2.3339,.3011;-4.629,.1217,-1.2573;-4.6237,.474,.467;-3.8836,1.6129,-.6669;-4.6476,-1.9424,.7705;-4.5563,-2.2419,-.9591;-3.8239,-3.4,.1726;-.3963,4.2384,-.5741;-1.3783,4.7954,.8124;-2.1517,4.338,-.7352; 0.3968524 0.2497999 0.1654233 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= 582 RedAO= T EigKep= 1.20D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 9.45D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.249325711581 -965.249325712 1 9.611539531363e+02 -5.678685785528e+03 2.038972616272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12681 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 790000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.85D-14 1.00D-09 XBig12= 3.61D+02 1.23D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 5.91D+01 2.50D+00. 123 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 4.04D-01 9.95D-02. 123 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 1.41D-03 4.48D-03. 123 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 3.00D-06 1.41D-04. 99 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 5.03D-09 4.55D-06. 38 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 7.10D-12 2.85D-07. 3 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 1.00D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 755 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.775 9.629 328.198 6.377 -12.558 226.383 423.483 7.225 343.427 6.932 -18.567 238.303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60525.600S 2024-09-19T14:32:21.000 -24.69706 -19.19040 -19.13562 -14.31866 -10.32747 -10.26419 -10.25583 -10.22862 -10.22265 -10.20115 -10.19956 -10.19333 -10.18874 -10.18334 -10.17832 -10.17757 -10.16681 -10.16200 -10.15157 -10.15136 -10.15026 -1.23362 -1.13253 -1.04863 -0.96014 -0.87260 -0.83296 -0.82033 -0.78357 -0.76315 -0.75436 -0.71451 -0.70777 -0.68080 -0.68072 -0.65347 -0.63598 -0.62295 -0.58355 -0.56485 -0.54653 -0.52401 -0.51537 -0.50755 -0.49658 -0.49408 -0.48048 -0.47672 -0.46648 -0.44783 -0.43963 -0.43571 -0.43064 -0.41940 -0.41640 -0.40806 -0.40470 -0.40436 -0.40137 -0.39685 -0.39172 -0.38873 -0.38489 -0.38301 -0.37337 -0.36983 -0.36084 -0.34182 -0.33943 -0.32634 -0.32263 -0.32133 -0.30900 -0.30024 -0.27556 -0.25316 -0.23369 -0.06354 -0.03050 -0.01812 0.00050 0.00964 0.01309 0.01381 0.02757 0.03100 0.03371 0.03791 0.04528 0.04953 0.05022 0.05310 0.05554 0.05988 0.06191 0.06929 0.07101 0.07344 0.07420 0.07684 0.08149 0.08460 0.08924 0.09198 0.09821 0.10088 0.10446 0.10613 0.10865 0.11531 0.11893 0.12102 0.12992 0.13247 0.13323 0.13466 0.13759 0.14221 0.14478 0.14913 0.15398 0.15831 0.16012 0.16374 0.16608 0.17160 0.17759 0.17993 0.18061 0.18481 0.18722 0.19389 0.19661 0.19843 0.20058 0.20432 0.20770 0.21182 0.21566 0.21725 0.21903 0.22229 0.22733 0.22884 0.23200 0.23608 0.23643 0.23976 0.24097 0.24516 0.24711 0.25023 0.25320 0.25787 0.26004 0.26077 0.26588 0.26996 0.27077 0.27456 0.27676 0.27927 0.28284 0.28478 0.28865 0.29173 0.29343 0.29647 0.29931 0.30206 0.30955 0.31315 0.31682 0.32294 0.33007 0.33281 0.33521 0.34094 0.34449 0.34645 0.34988 0.35438 0.36173 0.36489 0.36715 0.36915 0.38199 0.38558 0.38803 0.39310 0.40066 0.40619 0.41880 0.42497 0.42685 0.43722 0.44190 0.44371 0.45656 0.45682 0.46328 0.46526 0.46975 0.48227 0.49013 0.50017 0.51358 0.51940 0.52865 0.53434 0.53748 0.54316 0.54569 0.55495 0.55594 0.56246 0.56748 0.57101 0.57958 0.58228 0.59549 0.60145 0.60534 0.61322 0.61864 0.62044 0.63010 0.63423 0.63994 0.64603 0.65347 0.65851 0.66196 0.66507 0.66922 0.67183 0.67925 0.68438 0.68587 0.68767 0.69001 0.69369 0.69704 0.70975 0.71712 0.72527 0.72946 0.73012 0.73401 0.73546 0.73691 0.74445 0.75294 0.75793 0.76888 0.77485 0.77653 0.77682 0.78561 0.79029 0.79450 0.81200 0.82799 0.84555 0.85048 0.85581 0.87153 0.88080 0.90041 0.90767 0.92106 0.92396 0.93100 0.93539 0.94471 0.94701 0.95700 0.97230 0.98468 0.99093 0.99841 1.00223 1.00970 1.01469 1.02171 1.03598 1.04601 1.05962 1.07530 1.07698 1.07899 1.09767 1.10159 1.12326 1.13695 1.13775 1.14639 1.15218 1.16602 1.17263 1.17923 1.18588 1.19925 1.21281 1.22749 1.24302 1.25470 1.25826 1.26447 1.28023 1.31361 1.32398 1.33445 1.34548 1.36218 1.36801 1.39545 1.41797 1.42722 1.43621 1.44117 1.44541 1.44617 1.45603 1.46058 1.46365 1.46752 1.47110 1.47511 1.48832 1.49873 1.50182 1.51380 1.51601 1.51993 1.52931 1.53586 1.53839 1.55042 1.55659 1.56568 1.56960 1.57453 1.57863 1.58193 1.58580 1.59723 1.60848 1.62833 1.63104 1.63268 1.64027 1.65048 1.65074 1.65542 1.65976 1.67092 1.68503 1.68647 1.69326 1.70281 1.70911 1.71339 1.72350 1.73519 1.74331 1.75670 1.76868 1.77662 1.78021 1.78610 1.79281 1.80164 1.80648 1.82252 1.83619 1.84560 1.84804 1.85824 1.87469 1.88186 1.89888 1.90783 1.91014 1.91641 1.92322 1.92862 1.96709 1.97155 1.98383 1.99624 2.00110 2.01317 2.02485 2.02949 2.04562 2.05127 2.06925 2.08217 2.09395 2.11355 2.11991 2.12367 2.13884 2.14259 2.16431 2.16756 2.18372 2.18787 2.20432 2.21199 2.22384 2.24145 2.26997 2.27300 2.28717 2.29559 2.30722 2.31794 2.32703 2.36353 2.36755 2.39288 2.40971 2.43450 2.45060 2.45277 2.47167 2.47820 2.48815 2.49778 2.50674 2.51043 2.51526 2.52876 2.53404 2.53998 2.54624 2.55094 2.55962 2.56280 2.56725 2.57517 2.57733 2.58098 2.58928 2.59525 2.60012 2.61954 2.63264 2.63553 2.64329 2.66636 2.67264 2.67418 2.68534 2.69234 2.70895 2.71061 2.71779 2.72610 2.74856 2.75918 2.76622 2.77089 2.78169 2.79663 2.82245 2.84951 2.85713 2.86672 2.86931 2.88900 2.90466 2.90870 2.91642 2.94350 2.95037 2.96206 2.96551 2.96989 3.00820 3.02776 3.03024 3.05396 3.08036 3.08437 3.10947 3.11279 3.13411 3.14588 3.15253 3.18436 3.19967 3.21338 3.22775 3.23507 3.25647 3.26918 3.28266 3.29867 3.31137 3.36040 3.40405 3.41810 3.43686 3.49667 3.54760 3.57199 3.62904 3.63616 3.66466 3.69348 3.76394 3.78215 3.78262 3.78885 3.79593 3.80950 3.81531 3.82161 3.83109 3.83684 3.84741 3.85801 3.87401 3.88157 3.90005 3.90798 3.95541 3.97865 4.02630 4.07688 4.08245 4.12521 4.16983 4.19369 4.24623 4.27355 4.28698 4.37525 4.40615 4.47979 4.59002 4.87071 4.88546 5.07670 5.17407 5.19817 5.29744 5.38305 5.68145 5.90886 6.34004 6.48395 6.75588 23.56342 23.77538 23.82690 23.84680 23.89171 23.91230 23.96297 23.96818 23.97982 23.98540 23.98775 24.00699 24.01437 24.02402 24.11066 24.11365 24.17462 35.72452 49.95253 49.97912 66.81010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C 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 H H H H H H H -0.206646 -0.048853 -0.322478 -0.033439 0.460977 0.542689 -0.657959 -0.551258 -0.635807 0.045741 0.290826 -0.557846 -0.214865 -0.575373 -0.135262 1.239087 -0.736279 -0.175967 -0.767081 0.149791 -0.541341 0.154731 0.152716 0.155951 0.156766 0.164898 0.157205 0.155146 0.155459 0.152368 0.162299 0.176413 0.180912 0.194046 0.173422 0.182985 0.186857 0.170698 0.202278 0.193095 0.203098 -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 F O O N C C C C C C C C C C C C C C C C C -0.206646 -0.048853 -0.322478 -0.033439 0.460977 0.542689 -0.194561 -0.072389 -0.172834 0.208040 0.290826 -0.381433 -0.214865 -0.575373 -0.135262 1.239087 -0.736279 0.372413 -0.226541 0.149791 0.057130 -0.00000 -1.12964870e-01 2.50719785e+00 -1.31543249e+00 4.22775015e+02 9.62884792e+00 3.28198301e+02 6.37661912e+00 -1.25575191e+01 2.26382601e+02 -3.8539 -0.0008 -0.0005 0.0007 7.8858 12.4831 31.4489 39.7871 48.1301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4383 39.5366 48.0927 58.1658 77.2131 88.1125 93.2714 122.1666 139.6936 144.9231 183.3303 211.8539 232.4550 240.9933 245.7639 262.4174 286.9194 308.9008 312.4298 315.6179 331.8190 352.5124 355.7889 365.3191 389.1355 393.4138 437.4757 452.6890 496.5085 515.5475 533.0942 545.3929 570.6331 582.7752 604.6352 615.0186 661.2850 675.1358 689.1302 731.9739 744.5534 800.4891 823.9224 872.9181 882.0694 891.2572 920.8809 936.1744 940.3897 950.5601 972.9616 976.0393 1018.9346 1027.4339 1035.0884 1049.0228 1055.3753 1062.3295 1067.6203 1077.1858 1124.4289 1134.6352 1190.3121 1214.5656 1219.7111 1231.6911 1254.3872 1271.0376 1297.1263 1333.7755 1367.6752 1390.4572 1397.0466 1398.4247 1404.6595 1407.0318 1418.4036 1422.3994 1436.8766 1446.6306 1449.6005 1450.9291 1462.0444 1470.1966 1473.1445 1475.5007 1478.8945 1481.5486 1489.9955 1494.2946 1496.6198 1504.0922 1526.0481 1588.7933 1648.8020 1667.5312 1738.1138 3018.2137 3019.3991 3026.3840 3029.0801 3035.3269 3052.5017 3078.7065 3082.9849 3084.1177 3084.8665 3088.9929 3091.3952 3094.1095 3096.7444 3116.5266 3132.5994 3135.1485 3164.4630 3201.9525 3218.1169 2.9498 6.7117 4.2987 1.9465 4.3232 1.3484 3.5889 1.1555 3.0598 3.4858 3.3167 1.3724 4.2642 3.3084 1.2303 3.2224 1.5197 1.9865 3.2070 2.9956 3.6830 2.7936 1.1264 4.1843 2.7713 3.3989 3.5755 3.7842 3.7980 4.1652 5.3624 5.5820 3.7616 4.0617 3.2298 5.2036 4.3810 4.2620 3.2669 5.7429 6.2276 5.9951 3.2703 5.2916 3.8719 1.6394 1.5288 1.7057 3.0417 1.8703 1.2079 3.1876 1.6700 2.1126 1.4603 1.4819 1.3788 1.7925 1.6685 2.7162 2.7547 1.8920 3.4133 3.8547 2.6922 2.9385 3.1408 2.6520 2.1361 5.6757 3.7977 1.2922 1.2029 1.2723 1.6041 1.3590 2.3344 1.2186 4.9827 1.0726 1.0553 1.5063 1.0547 1.2558 1.0460 1.3195 1.0684 1.2022 1.0998 1.1688 1.0539 1.0668 3.7341 7.0926 7.7678 7.7032 11.1944 1.0346 1.0348 1.0360 1.0389 1.0398 1.0367 1.0997 1.1029 1.1027 1.1001 1.1029 1.1018 1.1024 1.1017 1.1005 1.1011 1.0993 1.1043 1.0901 1.0908 0.0017 0.0062 0.0059 0.0039 0.0152 0.0062 0.0184 0.0102 0.0352 0.0431 0.0657 0.0363 0.1358 0.1132 0.0438 0.1307 0.0737 0.1117 0.1844 0.1758 0.2389 0.2045 0.0840 0.3290 0.2472 0.3100 0.4032 0.4569 0.5516 0.6523 0.8979 0.9783 0.7217 0.8127 0.6957 1.1597 1.1288 1.1446 0.9141 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Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3783,3.4261,.3873;1.7228,-1.6245,-.669;1.965,-2.0627,1.5346;1.1687,2.4681,-.0073;-3.3936,-1.055,-.0087;-2.1771,-.1151,-.0082;-3.5008,-1.7422,-1.388;-4.7096,-.3088,.2653;-3.2075,-2.13,1.0849;-.9061,-.6243,-.2143;.2309,.2118,-.2184;-2.3087,1.2816,.1955;.1078,1.6144,-.0155;-1.2047,2.0908,.1871;1.5558,-.2584,-.4094;2.6405,.5784,-.4021;2.3794,1.977,-.1929;4.0464,.0829,-.5869;3.5314,2.9395,-.1782;1.909,-2.4664,.3955;2.0216,-3.8825,-.0607;-4.3659,-2.4121,-1.4046;-3.6271,-1.0011,-2.1827;-2.611,-2.3352,-1.6124;-4.9165,.4446,-.5;-5.537,-1.0231,.2605;-4.7006,.184,1.2417;-4.0709,-2.802,1.0964;-2.3139,-2.734,.911;-3.1206,-1.6684,2.0729;-.7639,-1.6841,-.3783;-3.2716,1.7445,.3613;4.5343,.6028,-1.4158;4.6413,.2778,.3105;4.075,-.9864,-.7903;4.2574,2.6662,.5938;4.0643,2.9224,-1.1343;3.1774,3.9522,.0108;1.0967,-4.1711,-.5662;2.2009,-4.5324,.7929;2.8373,-3.9694,-.782; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tebufloquin CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 12 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 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 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 1 1 1 1 1 1 1 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 603 A 582 A 582 916 603 77 77 1713.3409584278 41 41 41 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 -0.0431388434 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.020088 0.000000 6.528498 2.259813 0.000000 2.749657 4.182570 4.851771 0.000000 4.929439 5.190218 5.666739 5.764273 0.000000 3.651701 4.233702 4.830143 4.226927 1.537347 0.000000 5.862483 5.274193 6.206385 6.437145 1.544712 2.510683 0.000000 5.006203 6.631763 7.016960 6.506864 1.537472 2.554595 2.499870 0.000000 5.890953 5.257396 5.192473 6.440981 1.544687 2.513249 2.520203 2.498961 0.000000 4.122021 2.849327 3.656663 3.729700 2.532837 1.384570 3.059317 3.846531 3.041584 0.000000 3.645277 2.408528 3.354687 2.452469 3.845255 2.439138 4.371691 4.991334 4.359528 1.411397 0.000000 2.345537 5.044452 5.589530 3.679857 2.584298 1.417628 3.615512 2.880667 3.638397 2.401631 2.786671 0.000000 2.377641 3.677704 4.401492 1.361782 4.402879 2.865585 5.115847 5.194632 5.120759 2.465600 1.422449 2.448428 0.000000 1.361385 4.806918 5.395770 2.410999 3.837460 2.418619 4.737620 4.248355 4.757367 2.760812 2.399113 1.368883 1.410863 0.000000 4.776930 1.400532 2.683677 2.783009 5.029051 3.757056 5.359855 6.301768 5.331454 2.496577 1.418747 4.203797 2.399787 3.673473 0.000000 4.988297 2.401241 3.344050 2.427525 6.263630 4.883122 6.638703 7.433436 6.614043 3.749710 2.444215 5.034526 2.763554 4.173677 1.370005 0.000000 4.068946 3.691649 4.413063 1.319578 6.523352 5.017163 7.059521 7.462414 7.050746 4.190672 2.780693 4.755270 2.307166 3.605890 2.392104 1.438062 0.000000 6.446199 2.884627 3.665650 3.782353 7.548742 6.253490 7.805994 8.806113 7.766061 5.016679 3.835456 6.514391 4.264358 5.674906 2.520220 1.502114 2.553795 0.000000 4.966036 4.933723 5.514475 2.415340 7.996300 6.476586 8.534272 8.869152 8.526905 5.691565 4.281947 6.082397 3.674742 4.825354 3.766056 2.533506 1.501287 2.931246 0.000000 6.747485 1.369949 1.209854 5.005967 5.502070 4.731546 5.742022 6.962609 5.173677 3.419086 3.219636 5.645987 4.479528 5.523280 2.376555 3.231462 4.506833 3.468886 5.673233 0.000000 8.073217 2.357587 2.420741 6.407858 6.109195 5.641405 6.069581 7.628074 5.632740 4.383089 4.471643 6.744360 5.820716 6.793464 3.670558 4.516586 5.871929 4.483497 6.988089 1.492021 0.000000 6.798633 6.183375 6.988653 7.509975 2.176087 3.466533 1.094248 2.707489 2.760221 4.072186 5.424236 4.520548 6.176987 5.727350 6.379238 7.683562 8.138205 8.812548 9.618242 6.528188 6.690956 0.000000 5.591291 5.594783 6.798300 6.306103 2.187144 2.759689 1.093957 2.764724 3.482433 3.379356 4.495952 3.550278 5.048397 4.587346 5.527944 6.704307 6.993263 7.912317 8.413703 6.280306 6.686826 1.772587 0.000000 6.221885 4.491874 5.560346 6.319319 2.196217 2.773217 1.092636 3.469396 2.770095 2.790757 4.062865 4.054807 5.053781 4.980521 4.808532 6.126304 6.746367 7.156816 8.222425 4.947586 5.124726 1.768883 1.771345 0.000000 4.711287 6.956319 7.601399 6.431708 2.193036 2.838938 2.752226 1.093624 3.472871 4.160180 5.160342 2.825729 5.181353 4.118242 6.510950 7.558796 7.461371 8.970648 8.814496 7.474154 8.188681 3.046589 2.565901 3.778926 0.000000 6.091566 7.343749 7.680096 7.564811 2.160447 3.490807 2.716722 1.093140 2.707602 4.672167 5.918021 3.967078 6.236654 5.335829 7.165226 8.359116 8.477892 9.684180 9.906091 7.585746 8.087760 2.464335 3.101156 3.713621 1.765658 0.000000 4.720092 6.941310 7.040146 6.420701 2.192441 2.831919 3.473447 1.093693 2.758323 4.143792 5.143170 2.831998 5.171734 4.119416 6.485637 7.533181 7.443001 8.936681 8.796280 7.171271 7.963734 3.722109 3.779272 4.342678 1.774245 1.766195 0.000000 6.822220 6.170185 6.096837 7.513010 2.175247 3.467867 2.760444 2.704550 1.094176 4.059065 5.414578 4.537918 6.180776 5.742964 6.355851 7.662614 8.130622 8.777703 9.611702 6.030203 6.294918 2.548263 3.767241 3.112371 3.715279 2.451955 3.055082 0.000000 6.252766 4.474709 4.375949 6.327205 2.197813 2.778893 2.770809 3.469560 1.092508 2.774683 4.053359 4.078875 5.062737 5.003324 4.779792 6.102656 6.740836 7.115691 8.218449 4.262659 4.589159 3.110612 3.781256 2.571895 4.343672 3.706500 3.784202 1.768081 0.000000 5.641898 5.565890 5.129223 6.311546 2.187132 2.762929 3.482435 2.764161 1.093948 3.350388 4.474146 3.589739 5.055723 4.621530 5.478879 6.660622 6.976536 7.842720 8.399367 5.361660 5.991445 3.767795 4.337195 3.779640 3.782764 3.088643 2.572627 1.772488 1.770967 0.000000 5.203672 2.504349 3.354029 4.594877 2.729084 2.143803 2.917792 4.227834 2.882934 1.081792 2.147018 3.392847 3.430907 3.842371 2.722901 4.087662 4.828842 5.128826 6.314028 2.890494 3.562732 3.815463 3.452561 2.314873 4.668016 4.860823 4.648869 3.789624 2.273182 3.400442 0.000000 2.532455 6.111911 6.579737 4.513912 2.826476 2.189161 3.907615 2.508549 3.941954 3.396714 3.866816 1.081084 3.402777 2.102955 5.282847 6.074108 5.682786 7.563923 6.928178 6.676143 7.736871 4.646777 3.759827 4.579942 2.266579 3.577975 2.291765 4.674327 4.612572 3.820948 4.311686 0.000000 6.795689 3.663757 4.734100 4.097643 8.220763 6.894921 8.370391 9.439678 8.582438 5.705127 4.484005 7.062929 4.751687 6.141624 3.259855 2.148242 2.833362 1.093369 2.828004 4.426495 5.316827 9.397025 8.352834 7.728268 9.496434 10.338542 9.618819 9.589311 7.965384 8.713665 5.863223 8.086645 0.000000 6.793586 3.618707 3.760111 4.117911 8.150894 6.837059 8.559086 9.369321 8.246206 5.644705 4.442447 7.023063 4.737639 6.121849 3.213403 2.145068 2.873503 1.094126 2.924977 3.873387 4.930333 9.555382 8.730235 7.944792 9.593503 10.261147 9.388595 9.273871 7.603010 8.193901 5.791250 8.047763 1.759931 0.000000 7.113076 2.440221 3.319048 4.581847 7.509748 6.360798 7.636861 8.873739 7.606566 5.027433 4.066973 6.846053 4.806599 6.188673 2.649884 2.158070 3.466118 1.088887 4.010343 2.878984 3.624433 8.582498 7.826989 6.870054 9.109319 9.669357 9.083526 8.556466 6.838678 7.774357 4.906270 7.921898 1.768567 1.769328 0.000000 5.690441 5.140851 5.338754 3.152909 8.529265 7.035652 9.140627 9.453313 8.886462 6.175969 4.785004 6.722355 4.324020 5.507335 4.105899 2.822253 2.149652 2.848097 1.094471 5.647832 6.950718 10.205069 9.128161 8.778146 9.502243 10.471494 9.318076 9.975699 8.511454 8.683958 6.714386 7.588752 2.893574 2.435583 3.910281 0.000000 5.673629 5.135472 6.031721 3.140197 8.526838 7.031990 8.891192 9.454092 9.128550 6.175009 4.783385 6.713845 4.314679 5.495373 4.115315 2.838615 2.149197 2.891835 1.094686 6.002125 7.185586 9.979851 8.697711 8.510586 9.337887 10.473625 9.485081 10.194424 8.766968 9.109557 6.715824 7.578838 2.383448 3.068352 3.923950 1.757693 0.000000 4.601395 5.803222 6.322291 2.497601 8.261438 6.724137 8.887161 8.968033 8.883373 6.137656 4.767068 6.104442 3.858631 4.764304 4.531625 3.441133 2.140070 4.010449 1.089320 6.554091 7.919870 9.970404 8.697591 8.698968 8.836067 10.037799 8.819162 9.966768 8.698900 8.689574 6.888621 6.825434 3.885207 3.966651 5.083046 1.777725 1.777111 0.000000 8.046937 2.624505 3.100451 6.663068 5.493984 5.242175 5.264219 7.023000 5.041707 4.088415 4.481183 6.473781 5.895168 6.713829 3.942677 4.996809 6.291569 5.176705 7.525898 2.119094 1.092836 5.799775 5.914090 4.267536 7.580752 7.389125 7.472901 5.598534 3.984962 5.569065 3.111655 7.411907 5.943880 5.755413 4.366131 7.621287 7.710225 8.405406 0.000000 8.735739 3.289641 2.589443 7.121264 6.635710 6.270613 6.711935 8.116147 5.925151 5.093233 5.235591 7.382168 6.543488 7.472045 4.486500 5.267034 6.586035 5.158619 7.651319 2.123988 1.087667 7.242028 7.435662 5.810893 8.780581 8.513076 8.371131 6.513231 4.861231 6.177322 4.274838 8.338632 6.057569 5.415328 4.311994 7.489210 7.922180 8.576372 1.787946 0.000000 8.592616 2.598778 3.124647 6.695215 6.922164 6.371727 6.745328 8.453017 6.588565 5.052296 4.959250 7.416954 6.262315 7.348689 3.943728 4.567909 5.993054 4.233392 6.969898 2.123062 1.092372 7.395915 7.249939 5.748384 8.926635 8.938489 8.841186 7.253677 5.561307 6.995904 4.284197 8.442417 4.918025 4.741965 3.229615 6.923907 7.009073 7.968471 1.765506 1.789531 0.000000 C17H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7639,-3.6639,.406;-1.4541,1.837,-.6243;-1.5473,2.3279,1.5795;-1.5915,-2.2844,.0748;3.5065,.3996,-.1095;2.147,-.3165,-.0602;3.6865,1.0471,-1.5003;4.6825,-.5601,.135;3.5428,1.4992,.9748;.9767,.4024,-.235;-.2867,-.2253,-.1941;2.0429,-1.7134,.158;-.4003,-1.6264,.0236;.8164,-2.3202,.1933;-1.5163,.4647,-.3517;-2.728,-.1726,-.3009;-2.7049,-1.5935,-.081;-4.033,.5563,-.4502;-4.0043,-2.3429,-.0192;-1.4588,2.7069,.434;-1.3406,4.1176,-.0374;4.653,1.5577,-1.5516;3.6582,.289,-2.2885;2.9053,1.7828,-1.706;4.7324,-1.3438,-.626;5.6198,.001,.096;4.6198,-1.0361,1.1177;4.5089,2.0124,.9516;2.7613,2.2468,.8196;3.4091,1.0674,1.971;1.0137,1.4695,-.4088;2.9165,-2.3339,.3011;-4.629,.1217,-1.2573;-4.6237,.474,.467;-3.8836,1.6129,-.6669;-4.6476,-1.9424,.7705;-4.5563,-2.2419,-.9591;-3.8239,-3.4,.1726;-.3963,4.2384,-.5741;-1.3783,4.7954,.8124;-2.1517,4.338,-.7352; 0.3968524 0.2497999 0.1654233 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= 582 RedAO= T EigKep= 1.20D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 9.45D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.249325711464 -965.249325711 1 9.611539543973e+02 -5.678685786244e+03 2.038972615727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 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. PT517.200S 2024-09-19T14:33:28.000 -24.69706 -19.19040 -19.13562 -14.31866 -10.32747 -10.26419 -10.25583 -10.22862 -10.22265 -10.20115 -10.19956 -10.19333 -10.18874 -10.18334 -10.17832 -10.17757 -10.16681 -10.16200 -10.15157 -10.15136 -10.15026 -1.23362 -1.13253 -1.04863 -0.96014 -0.87260 -0.83296 -0.82033 -0.78357 -0.76315 -0.75436 -0.71451 -0.70777 -0.68080 -0.68072 -0.65347 -0.63598 -0.62295 -0.58355 -0.56485 -0.54653 -0.52401 -0.51537 -0.50755 -0.49658 -0.49408 -0.48048 -0.47672 -0.46648 -0.44783 -0.43963 -0.43571 -0.43064 -0.41940 -0.41640 -0.40806 -0.40470 -0.40436 -0.40137 -0.39685 -0.39172 -0.38873 -0.38489 -0.38301 -0.37337 -0.36983 -0.36084 -0.34182 -0.33943 -0.32634 -0.32263 -0.32133 -0.30900 -0.30024 -0.27556 -0.25316 -0.23369 -0.06354 -0.03050 -0.01812 0.00050 0.00964 0.01309 0.01381 0.02757 0.03100 0.03371 0.03791 0.04528 0.04953 0.05022 0.05310 0.05554 0.05988 0.06191 0.06929 0.07101 0.07344 0.07420 0.07684 0.08149 0.08460 0.08924 0.09198 0.09821 0.10088 0.10446 0.10613 0.10865 0.11531 0.11893 0.12102 0.12992 0.13247 0.13323 0.13466 0.13759 0.14221 0.14478 0.14913 0.15398 0.15831 0.16012 0.16374 0.16608 0.17160 0.17759 0.17993 0.18061 0.18481 0.18722 0.19389 0.19661 0.19843 0.20058 0.20432 0.20770 0.21182 0.21566 0.21725 0.21903 0.22229 0.22733 0.22884 0.23200 0.23608 0.23643 0.23976 0.24097 0.24516 0.24711 0.25023 0.25320 0.25787 0.26004 0.26077 0.26588 0.26996 0.27077 0.27456 0.27676 0.27927 0.28284 0.28478 0.28865 0.29173 0.29343 0.29647 0.29931 0.30206 0.30955 0.31315 0.31682 0.32294 0.33007 0.33281 0.33521 0.34094 0.34449 0.34645 0.34988 0.35438 0.36173 0.36489 0.36715 0.36915 0.38199 0.38558 0.38803 0.39310 0.40066 0.40619 0.41880 0.42497 0.42685 0.43722 0.44190 0.44371 0.45656 0.45682 0.46328 0.46526 0.46975 0.48227 0.49013 0.50017 0.51358 0.51940 0.52865 0.53434 0.53748 0.54316 0.54569 0.55495 0.55594 0.56246 0.56748 0.57101 0.57958 0.58228 0.59549 0.60145 0.60534 0.61322 0.61864 0.62044 0.63010 0.63423 0.63994 0.64603 0.65347 0.65851 0.66196 0.66507 0.66922 0.67183 0.67925 0.68438 0.68587 0.68767 0.69001 0.69369 0.69704 0.70975 0.71712 0.72527 0.72946 0.73012 0.73401 0.73546 0.73691 0.74445 0.75294 0.75793 0.76888 0.77485 0.77653 0.77682 0.78561 0.79029 0.79450 0.81200 0.82799 0.84555 0.85048 0.85581 0.87153 0.88080 0.90041 0.90767 0.92106 0.92396 0.93100 0.93539 0.94471 0.94701 0.95700 0.97230 0.98468 0.99093 0.99841 1.00223 1.00970 1.01469 1.02171 1.03598 1.04601 1.05962 1.07530 1.07698 1.07899 1.09767 1.10159 1.12326 1.13695 1.13775 1.14639 1.15218 1.16602 1.17263 1.17923 1.18588 1.19925 1.21281 1.22749 1.24302 1.25470 1.25826 1.26447 1.28023 1.31361 1.32398 1.33445 1.34548 1.36218 1.36801 1.39545 1.41797 1.42722 1.43621 1.44117 1.44541 1.44617 1.45603 1.46058 1.46365 1.46752 1.47110 1.47511 1.48832 1.49873 1.50182 1.51380 1.51601 1.51993 1.52931 1.53586 1.53839 1.55042 1.55659 1.56568 1.56960 1.57453 1.57863 1.58193 1.58580 1.59723 1.60848 1.62833 1.63104 1.63268 1.64027 1.65048 1.65074 1.65542 1.65976 1.67092 1.68503 1.68647 1.69326 1.70281 1.70911 1.71339 1.72350 1.73519 1.74331 1.75670 1.76868 1.77662 1.78021 1.78610 1.79281 1.80164 1.80648 1.82252 1.83619 1.84560 1.84804 1.85824 1.87469 1.88186 1.89888 1.90783 1.91014 1.91641 1.92322 1.92862 1.96709 1.97155 1.98383 1.99624 2.00110 2.01317 2.02485 2.02949 2.04562 2.05127 2.06925 2.08217 2.09395 2.11355 2.11991 2.12367 2.13884 2.14259 2.16431 2.16756 2.18372 2.18787 2.20432 2.21199 2.22384 2.24145 2.26997 2.27300 2.28717 2.29559 2.30722 2.31794 2.32703 2.36353 2.36755 2.39288 2.40971 2.43450 2.45060 2.45277 2.47167 2.47820 2.48815 2.49778 2.50674 2.51043 2.51526 2.52876 2.53404 2.53998 2.54624 2.55094 2.55962 2.56280 2.56725 2.57517 2.57733 2.58098 2.58928 2.59525 2.60012 2.61954 2.63264 2.63553 2.64329 2.66636 2.67264 2.67418 2.68534 2.69234 2.70895 2.71061 2.71779 2.72610 2.74856 2.75918 2.76622 2.77089 2.78169 2.79663 2.82245 2.84951 2.85713 2.86672 2.86931 2.88900 2.90466 2.90870 2.91642 2.94350 2.95037 2.96206 2.96551 2.96989 3.00820 3.02776 3.03024 3.05396 3.08036 3.08437 3.10947 3.11279 3.13411 3.14588 3.15253 3.18436 3.19967 3.21338 3.22775 3.23507 3.25647 3.26918 3.28266 3.29867 3.31137 3.36040 3.40405 3.41810 3.43686 3.49667 3.54760 3.57199 3.62904 3.63616 3.66466 3.69348 3.76394 3.78215 3.78262 3.78885 3.79593 3.80950 3.81531 3.82161 3.83109 3.83684 3.84741 3.85801 3.87401 3.88157 3.90005 3.90798 3.95541 3.97865 4.02630 4.07688 4.08245 4.12521 4.16983 4.19369 4.24623 4.27355 4.28698 4.37525 4.40615 4.47979 4.59002 4.87071 4.88546 5.07670 5.17407 5.19817 5.29744 5.38305 5.68145 5.90886 6.34004 6.48395 6.75588 23.56342 23.77538 23.82690 23.84680 23.89171 23.91230 23.96297 23.96818 23.97982 23.98540 23.98775 24.00699 24.01437 24.02402 24.11066 24.11365 24.17462 35.72452 49.95253 49.97912 66.81010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C 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 H H H H H H H -0.206646 -0.048853 -0.322479 -0.033439 0.460977 0.542689 -0.657959 -0.551258 -0.635807 0.045741 0.290826 -0.557846 -0.214865 -0.575374 -0.135262 1.239088 -0.736278 -0.175967 -0.767080 0.149792 -0.541341 0.154731 0.152716 0.155951 0.156766 0.164898 0.157205 0.155146 0.155459 0.152368 0.162299 0.176413 0.180912 0.194046 0.173422 0.182985 0.186857 0.170698 0.202278 0.193095 0.203098 -0.00000 -0.2871 6.3727 -3.3435 7.2022 -97.4383 -127.3092 -133.8845 -1.6596 5.6447 -4.6797 22.1057 -7.7652 -14.3405 -1.6596 5.6447 -4.6797 -57.4032 133.9659 -5.0598 -13.9730 -8.2520 -11.0820 1.8055 -16.5094 -20.0160 7.3215 -5035.6951 -2917.0736 -501.3734 17.4103 32.6122 -147.1402 -15.4780 24.5017 -27.4384 -1344.3541 -1011.2957 -613.4422 -19.5711 24.3199 3.8404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction tebufloquin CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.2493257 RMSD=4.510e-09 Dipole=0.5040437,-2.4676466,-1.2983971 Quadrupole=15.8876636,-5.4632927,-10.4243709,2.6169585,-5.5615984,2.5594321 PG=C01 [X(C17H20F1N1O2)] 0 -1.3782618824 3.4261474842 0.3873034029 0 1.7228456707 -1.6244707478 -0.6690305099 0 1.9650151408 -2.062701021 1.5346171101 0 1.1686937386 2.4680778768 -0.0073280578 0 -3.3936018976 -1.0550322771 -0.0086792371 0 -2.1770673209 -0.1150967277 -0.0081956895 0 -3.5007915982 -1.7422189176 -1.3879617139 0 -4.7095844412 -0.3087526819 0.2653204629 0 -3.2075090008 -2.1299784036 1.08490125 0 -0.9061402902 -0.6243140739 -0.2142946845 0 0.2308987807 0.2118472695 -0.2184357025 0 -2.3087421793 1.2816305053 0.1954784699 0 0.1077756217 1.6143591643 -0.0155499881 0 -1.2046569664 2.0908065284 0.1870687299 0 1.5557583803 -0.2583982886 -0.4093798598 0 2.6404794415 0.578406134 -0.4021255546 0 2.3793513961 1.9769967398 -0.1928936912 0 4.0464365484 0.0829416268 -0.586913233 0 3.5314088684 2.9394999339 -0.1782252926 0 1.9089787092 -2.4664355362 0.395492558 0 2.0216348679 -3.8825350122 -0.0606834672 0 -4.3659012173 -2.412060518 -1.40455247 0 -3.6271029045 -1.0011044364 -2.1826548068 0 -2.6109522983 -2.3352354745 -1.6123963473 0 -4.9164977491 0.444568251 -0.4999957725 0 -5.5369751425 -1.0231446958 0.260513322 0 -4.7005805948 0.1840020642 1.2416792107 0 -4.0709489825 -2.8019612101 1.0963725298 0 -2.3139288483 -2.7339965355 0.9109768244 0 -3.1206220767 -1.6683646457 2.0728716231 0 -0.7638606355 -1.6840881115 -0.3783388879 0 -3.2715646651 1.7444652079 0.3613068915 0 4.5343454654 0.6028279144 -1.415840148 0 4.6412517392 0.2777554457 0.3105021213 0 4.0750395948 -0.9863921208 -0.7903415028 0 4.2574178952 2.6661570388 0.5938248406 0 4.0642554092 2.9224373455 -1.134322414 0 3.1774261078 3.9522193493 0.0107569573 0 1.0967235309 -4.1711203295 -0.5662000298 0 2.200865281 -4.5324003383 0.7928804848 0 2.8373389505 -3.9694181261 -0.7820400182 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3783,3.4261,.3873;1.7228,-1.6245,-.669;1.965,-2.0627,1.5346;1.1687,2.4681,-.0073;-3.3936,-1.055,-.0087;-2.1771,-.1151,-.0082;-3.5008,-1.7422,-1.388;-4.7096,-.3088,.2653;-3.2075,-2.13,1.0849;-.9061,-.6243,-.2143;.2309,.2118,-.2184;-2.3087,1.2816,.1955;.1078,1.6144,-.0155;-1.2047,2.0908,.1871;1.5558,-.2584,-.4094;2.6405,.5784,-.4021;2.3794,1.977,-.1929;4.0464,.0829,-.5869;3.5314,2.9395,-.1782;1.909,-2.4664,.3955;2.0216,-3.8825,-.0607;-4.3659,-2.4121,-1.4046;-3.6271,-1.0011,-2.1827;-2.611,-2.3352,-1.6124;-4.9165,.4446,-.5;-5.537,-1.0231,.2605;-4.7006,.184,1.2417;-4.0709,-2.802,1.0964;-2.3139,-2.734,.911;-3.1206,-1.6684,2.0729;-.7639,-1.6841,-.3783;-3.2716,1.7445,.3613;4.5343,.6028,-1.4158;4.6413,.2778,.3105;4.075,-.9864,-.7903;4.2574,2.6662,.5938;4.0643,2.9224,-1.1343;3.1774,3.9522,.0108;1.0967,-4.1711,-.5662;2.2009,-4.5324,.7929;2.8373,-3.9694,-.782; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tebufloquin CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 12 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 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 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 1 1 1 1 1 1 1 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 603 A 582 A 582 916 603 77 77 1713.3409584278 41 41 41 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 -0.0431388434 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.020088 0.000000 6.528498 2.259813 0.000000 2.749657 4.182570 4.851771 0.000000 4.929439 5.190218 5.666739 5.764273 0.000000 3.651701 4.233702 4.830143 4.226927 1.537347 0.000000 5.862483 5.274193 6.206385 6.437145 1.544712 2.510683 0.000000 5.006203 6.631763 7.016960 6.506864 1.537472 2.554595 2.499870 0.000000 5.890953 5.257396 5.192473 6.440981 1.544687 2.513249 2.520203 2.498961 0.000000 4.122021 2.849327 3.656663 3.729700 2.532837 1.384570 3.059317 3.846531 3.041584 0.000000 3.645277 2.408528 3.354687 2.452469 3.845255 2.439138 4.371691 4.991334 4.359528 1.411397 0.000000 2.345537 5.044452 5.589530 3.679857 2.584298 1.417628 3.615512 2.880667 3.638397 2.401631 2.786671 0.000000 2.377641 3.677704 4.401492 1.361782 4.402879 2.865585 5.115847 5.194632 5.120759 2.465600 1.422449 2.448428 0.000000 1.361385 4.806918 5.395770 2.410999 3.837460 2.418619 4.737620 4.248355 4.757367 2.760812 2.399113 1.368883 1.410863 0.000000 4.776930 1.400532 2.683677 2.783009 5.029051 3.757056 5.359855 6.301768 5.331454 2.496577 1.418747 4.203797 2.399787 3.673473 0.000000 4.988297 2.401241 3.344050 2.427525 6.263630 4.883122 6.638703 7.433436 6.614043 3.749710 2.444215 5.034526 2.763554 4.173677 1.370005 0.000000 4.068946 3.691649 4.413063 1.319578 6.523352 5.017163 7.059521 7.462414 7.050746 4.190672 2.780693 4.755270 2.307166 3.605890 2.392104 1.438062 0.000000 6.446199 2.884627 3.665650 3.782353 7.548742 6.253490 7.805994 8.806113 7.766061 5.016679 3.835456 6.514391 4.264358 5.674906 2.520220 1.502114 2.553795 0.000000 4.966036 4.933723 5.514475 2.415340 7.996300 6.476586 8.534272 8.869152 8.526905 5.691565 4.281947 6.082397 3.674742 4.825354 3.766056 2.533506 1.501287 2.931246 0.000000 6.747485 1.369949 1.209854 5.005967 5.502070 4.731546 5.742022 6.962609 5.173677 3.419086 3.219636 5.645987 4.479528 5.523280 2.376555 3.231462 4.506833 3.468886 5.673233 0.000000 8.073217 2.357587 2.420741 6.407858 6.109195 5.641405 6.069581 7.628074 5.632740 4.383089 4.471643 6.744360 5.820716 6.793464 3.670558 4.516586 5.871929 4.483497 6.988089 1.492021 0.000000 6.798633 6.183375 6.988653 7.509975 2.176087 3.466533 1.094248 2.707489 2.760221 4.072186 5.424236 4.520548 6.176987 5.727350 6.379238 7.683562 8.138205 8.812548 9.618242 6.528188 6.690956 0.000000 5.591291 5.594783 6.798300 6.306103 2.187144 2.759689 1.093957 2.764724 3.482433 3.379356 4.495952 3.550278 5.048397 4.587346 5.527944 6.704307 6.993263 7.912317 8.413703 6.280306 6.686826 1.772587 0.000000 6.221885 4.491874 5.560346 6.319319 2.196217 2.773217 1.092636 3.469396 2.770095 2.790757 4.062865 4.054807 5.053781 4.980521 4.808532 6.126304 6.746367 7.156816 8.222425 4.947586 5.124726 1.768883 1.771345 0.000000 4.711287 6.956319 7.601399 6.431708 2.193036 2.838938 2.752226 1.093624 3.472871 4.160180 5.160342 2.825729 5.181353 4.118242 6.510950 7.558796 7.461371 8.970648 8.814496 7.474154 8.188681 3.046589 2.565901 3.778926 0.000000 6.091566 7.343749 7.680096 7.564811 2.160447 3.490807 2.716722 1.093140 2.707602 4.672167 5.918021 3.967078 6.236654 5.335829 7.165226 8.359116 8.477892 9.684180 9.906091 7.585746 8.087760 2.464335 3.101156 3.713621 1.765658 0.000000 4.720092 6.941310 7.040146 6.420701 2.192441 2.831919 3.473447 1.093693 2.758323 4.143792 5.143170 2.831998 5.171734 4.119416 6.485637 7.533181 7.443001 8.936681 8.796280 7.171271 7.963734 3.722109 3.779272 4.342678 1.774245 1.766195 0.000000 6.822220 6.170185 6.096837 7.513010 2.175247 3.467867 2.760444 2.704550 1.094176 4.059065 5.414578 4.537918 6.180776 5.742964 6.355851 7.662614 8.130622 8.777703 9.611702 6.030203 6.294918 2.548263 3.767241 3.112371 3.715279 2.451955 3.055082 0.000000 6.252766 4.474709 4.375949 6.327205 2.197813 2.778893 2.770809 3.469560 1.092508 2.774683 4.053359 4.078875 5.062737 5.003324 4.779792 6.102656 6.740836 7.115691 8.218449 4.262659 4.589159 3.110612 3.781256 2.571895 4.343672 3.706500 3.784202 1.768081 0.000000 5.641898 5.565890 5.129223 6.311546 2.187132 2.762929 3.482435 2.764161 1.093948 3.350388 4.474146 3.589739 5.055723 4.621530 5.478879 6.660622 6.976536 7.842720 8.399367 5.361660 5.991445 3.767795 4.337195 3.779640 3.782764 3.088643 2.572627 1.772488 1.770967 0.000000 5.203672 2.504349 3.354029 4.594877 2.729084 2.143803 2.917792 4.227834 2.882934 1.081792 2.147018 3.392847 3.430907 3.842371 2.722901 4.087662 4.828842 5.128826 6.314028 2.890494 3.562732 3.815463 3.452561 2.314873 4.668016 4.860823 4.648869 3.789624 2.273182 3.400442 0.000000 2.532455 6.111911 6.579737 4.513912 2.826476 2.189161 3.907615 2.508549 3.941954 3.396714 3.866816 1.081084 3.402777 2.102955 5.282847 6.074108 5.682786 7.563923 6.928178 6.676143 7.736871 4.646777 3.759827 4.579942 2.266579 3.577975 2.291765 4.674327 4.612572 3.820948 4.311686 0.000000 6.795689 3.663757 4.734100 4.097643 8.220763 6.894921 8.370391 9.439678 8.582438 5.705127 4.484005 7.062929 4.751687 6.141624 3.259855 2.148242 2.833362 1.093369 2.828004 4.426495 5.316827 9.397025 8.352834 7.728268 9.496434 10.338542 9.618819 9.589311 7.965384 8.713665 5.863223 8.086645 0.000000 6.793586 3.618707 3.760111 4.117911 8.150894 6.837059 8.559086 9.369321 8.246206 5.644705 4.442447 7.023063 4.737639 6.121849 3.213403 2.145068 2.873503 1.094126 2.924977 3.873387 4.930333 9.555382 8.730235 7.944792 9.593503 10.261147 9.388595 9.273871 7.603010 8.193901 5.791250 8.047763 1.759931 0.000000 7.113076 2.440221 3.319048 4.581847 7.509748 6.360798 7.636861 8.873739 7.606566 5.027433 4.066973 6.846053 4.806599 6.188673 2.649884 2.158070 3.466118 1.088887 4.010343 2.878984 3.624433 8.582498 7.826989 6.870054 9.109319 9.669357 9.083526 8.556466 6.838678 7.774357 4.906270 7.921898 1.768567 1.769328 0.000000 5.690441 5.140851 5.338754 3.152909 8.529265 7.035652 9.140627 9.453313 8.886462 6.175969 4.785004 6.722355 4.324020 5.507335 4.105899 2.822253 2.149652 2.848097 1.094471 5.647832 6.950718 10.205069 9.128161 8.778146 9.502243 10.471494 9.318076 9.975699 8.511454 8.683958 6.714386 7.588752 2.893574 2.435583 3.910281 0.000000 5.673629 5.135472 6.031721 3.140197 8.526838 7.031990 8.891192 9.454092 9.128550 6.175009 4.783385 6.713845 4.314679 5.495373 4.115315 2.838615 2.149197 2.891835 1.094686 6.002125 7.185586 9.979851 8.697711 8.510586 9.337887 10.473625 9.485081 10.194424 8.766968 9.109557 6.715824 7.578838 2.383448 3.068352 3.923950 1.757693 0.000000 4.601395 5.803222 6.322291 2.497601 8.261438 6.724137 8.887161 8.968033 8.883373 6.137656 4.767068 6.104442 3.858631 4.764304 4.531625 3.441133 2.140070 4.010449 1.089320 6.554091 7.919870 9.970404 8.697591 8.698968 8.836067 10.037799 8.819162 9.966768 8.698900 8.689574 6.888621 6.825434 3.885207 3.966651 5.083046 1.777725 1.777111 0.000000 8.046937 2.624505 3.100451 6.663068 5.493984 5.242175 5.264219 7.023000 5.041707 4.088415 4.481183 6.473781 5.895168 6.713829 3.942677 4.996809 6.291569 5.176705 7.525898 2.119094 1.092836 5.799775 5.914090 4.267536 7.580752 7.389125 7.472901 5.598534 3.984962 5.569065 3.111655 7.411907 5.943880 5.755413 4.366131 7.621287 7.710225 8.405406 0.000000 8.735739 3.289641 2.589443 7.121264 6.635710 6.270613 6.711935 8.116147 5.925151 5.093233 5.235591 7.382168 6.543488 7.472045 4.486500 5.267034 6.586035 5.158619 7.651319 2.123988 1.087667 7.242028 7.435662 5.810893 8.780581 8.513076 8.371131 6.513231 4.861231 6.177322 4.274838 8.338632 6.057569 5.415328 4.311994 7.489210 7.922180 8.576372 1.787946 0.000000 8.592616 2.598778 3.124647 6.695215 6.922164 6.371727 6.745328 8.453017 6.588565 5.052296 4.959250 7.416954 6.262315 7.348689 3.943728 4.567909 5.993054 4.233392 6.969898 2.123062 1.092372 7.395915 7.249939 5.748384 8.926635 8.938489 8.841186 7.253677 5.561307 6.995904 4.284197 8.442417 4.918025 4.741965 3.229615 6.923907 7.009073 7.968471 1.765506 1.789531 0.000000 C17H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7639,-3.6639,.406;-1.4541,1.837,-.6243;-1.5473,2.3279,1.5795;-1.5915,-2.2844,.0748;3.5065,.3996,-.1095;2.147,-.3165,-.0602;3.6865,1.0471,-1.5003;4.6825,-.5601,.135;3.5428,1.4992,.9748;.9767,.4024,-.235;-.2867,-.2253,-.1941;2.0429,-1.7134,.158;-.4003,-1.6264,.0236;.8164,-2.3202,.1933;-1.5163,.4647,-.3517;-2.728,-.1726,-.3009;-2.7049,-1.5935,-.081;-4.033,.5563,-.4502;-4.0043,-2.3429,-.0192;-1.4588,2.7069,.434;-1.3406,4.1176,-.0374;4.653,1.5577,-1.5516;3.6582,.289,-2.2885;2.9053,1.7828,-1.706;4.7324,-1.3438,-.626;5.6198,.001,.096;4.6198,-1.0361,1.1177;4.5089,2.0124,.9516;2.7613,2.2468,.8196;3.4091,1.0674,1.971;1.0137,1.4695,-.4088;2.9165,-2.3339,.3011;-4.629,.1217,-1.2573;-4.6237,.474,.467;-3.8836,1.6129,-.6669;-4.6476,-1.9424,.7705;-4.5563,-2.2419,-.9591;-3.8239,-3.4,.1726;-.3963,4.2384,-.5741;-1.3783,4.7954,.8124;-2.1517,4.338,-.7352; 0.3968524 0.2497999 0.1654233 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= 582 RedAO= T EigKep= 1.20D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 9.45D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.249325711461 -965.249325711 1 9.611539543973e+02 -5.678685786244e+03 2.038972615727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 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 4.1242 300.62 0.0616 0.000 76 79 -0.11861 77 78 0.68738 -965.097762523 2 Singlet-A 4.3466 285.24 0.0379 0.000 76 78 0.55535 77 79 0.42320 3 Singlet-A 4.6114 268.86 0.0016 0.000 75 78 0.70127 4 Singlet-A 5.1453 240.96 0.0435 0.000 77 79 0.16875 77 80 0.67443 5 Singlet-A 5.3393 232.21 1.5231 0.000 76 78 -0.41295 77 79 0.52131 77 80 -0.18269 6 Singlet-A 5.5157 224.78 0.0008 0.000 75 79 0.69901 7 Singlet-A 5.6217 220.55 0.0605 0.000 74 78 0.37710 76 79 0.49212 76 80 0.17716 77 82 0.25619 8 Singlet-A 5.6779 218.36 0.0017 0.000 77 81 0.67583 77 84 0.14652 9 Singlet-A 5.7119 217.06 0.0116 0.000 74 78 -0.28503 76 80 0.62017 77 82 -0.12216 10 Singlet-A 5.8112 213.36 0.1522 0.000 73 78 -0.35556 74 78 0.40907 76 79 -0.35741 76 80 0.25223 PT24793.100S 2024-09-19T15:25:20.000 -24.69706 -19.19040 -19.13562 -14.31866 -10.32747 -10.26419 -10.25583 -10.22862 -10.22265 -10.20115 -10.19956 -10.19333 -10.18874 -10.18334 -10.17832 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0.19389 0.19661 0.19843 0.20058 0.20432 0.20770 0.21182 0.21566 0.21725 0.21903 0.22229 0.22733 0.22884 0.23200 0.23608 0.23643 0.23976 0.24097 0.24516 0.24711 0.25023 0.25320 0.25787 0.26004 0.26077 0.26588 0.26996 0.27077 0.27456 0.27676 0.27927 0.28284 0.28478 0.28865 0.29173 0.29343 0.29647 0.29931 0.30206 0.30955 0.31315 0.31682 0.32294 0.33007 0.33281 0.33521 0.34094 0.34449 0.34645 0.34988 0.35438 0.36173 0.36489 0.36715 0.36915 0.38199 0.38558 0.38803 0.39310 0.40066 0.40619 0.41880 0.42497 0.42685 0.43722 0.44190 0.44371 0.45656 0.45682 0.46328 0.46526 0.46975 0.48227 0.49013 0.50017 0.51358 0.51940 0.52865 0.53434 0.53748 0.54316 0.54569 0.55495 0.55594 0.56246 0.56748 0.57101 0.57958 0.58228 0.59549 0.60145 0.60534 0.61322 0.61864 0.62044 0.63010 0.63423 0.63994 0.64603 0.65347 0.65851 0.66196 0.66507 0.66922 0.67183 0.67925 0.68438 0.68587 0.68767 0.69001 0.69369 0.69704 0.70975 0.71712 0.72527 0.72946 0.73012 0.73401 0.73546 0.73691 0.74445 0.75294 0.75793 0.76888 0.77485 0.77653 0.77682 0.78561 0.79029 0.79450 0.81200 0.82799 0.84555 0.85048 0.85581 0.87153 0.88080 0.90041 0.90767 0.92106 0.92396 0.93100 0.93539 0.94471 0.94701 0.95700 0.97230 0.98468 0.99093 0.99841 1.00223 1.00970 1.01469 1.02171 1.03598 1.04601 1.05962 1.07530 1.07698 1.07899 1.09767 1.10159 1.12326 1.13695 1.13775 1.14639 1.15218 1.16602 1.17263 1.17923 1.18588 1.19925 1.21281 1.22749 1.24302 1.25470 1.25826 1.26447 1.28023 1.31361 1.32398 1.33445 1.34548 1.36218 1.36801 1.39545 1.41797 1.42722 1.43621 1.44117 1.44541 1.44617 1.45603 1.46058 1.46365 1.46752 1.47110 1.47511 1.48832 1.49873 1.50182 1.51380 1.51601 1.51993 1.52931 1.53586 1.53839 1.55042 1.55659 1.56568 1.56960 1.57453 1.57863 1.58193 1.58580 1.59723 1.60848 1.62833 1.63104 1.63268 1.64027 1.65048 1.65074 1.65542 1.65976 1.67092 1.68503 1.68647 1.69326 1.70281 1.70911 1.71339 1.72350 1.73519 1.74331 1.75670 1.76868 1.77662 1.78021 1.78610 1.79281 1.80164 1.80648 1.82252 1.83619 1.84560 1.84804 1.85824 1.87469 1.88186 1.89888 1.90783 1.91014 1.91641 1.92322 1.92862 1.96709 1.97155 1.98383 1.99624 2.00110 2.01317 2.02485 2.02949 2.04562 2.05127 2.06925 2.08217 2.09395 2.11355 2.11991 2.12367 2.13884 2.14259 2.16431 2.16756 2.18372 2.18787 2.20432 2.21199 2.22384 2.24145 2.26997 2.27300 2.28717 2.29559 2.30722 2.31794 2.32703 2.36353 2.36755 2.39288 2.40971 2.43450 2.45060 2.45277 2.47167 2.47820 2.48815 2.49778 2.50674 2.51043 2.51526 2.52876 2.53404 2.53998 2.54624 2.55094 2.55962 2.56280 2.56725 2.57517 2.57733 2.58098 2.58928 2.59525 2.60012 2.61954 2.63264 2.63553 2.64329 2.66636 2.67264 2.67418 2.68534 2.69234 2.70895 2.71061 2.71779 2.72610 2.74856 2.75918 2.76622 2.77089 2.78169 2.79663 2.82245 2.84951 2.85713 2.86672 2.86931 2.88900 2.90466 2.90870 2.91642 2.94350 2.95037 2.96206 2.96551 2.96989 3.00820 3.02776 3.03024 3.05396 3.08036 3.08437 3.10947 3.11279 3.13411 3.14588 3.15253 3.18436 3.19967 3.21338 3.22775 3.23507 3.25647 3.26918 3.28266 3.29867 3.31137 3.36040 3.40405 3.41810 3.43686 3.49667 3.54760 3.57199 3.62904 3.63616 3.66466 3.69348 3.76394 3.78215 3.78262 3.78885 3.79593 3.80950 3.81531 3.82161 3.83109 3.83684 3.84741 3.85801 3.87401 3.88157 3.90005 3.90798 3.95541 3.97865 4.02630 4.07688 4.08245 4.12521 4.16983 4.19369 4.24623 4.27355 4.28698 4.37525 4.40615 4.47979 4.59002 4.87071 4.88546 5.07670 5.17407 5.19817 5.29744 5.38305 5.68145 5.90886 6.34004 6.48395 6.75588 23.56342 23.77538 23.82690 23.84680 23.89171 23.91230 23.96297 23.96818 23.97982 23.98540 23.98775 24.00699 24.01437 24.02402 24.11066 24.11365 24.17462 35.72452 49.95253 49.97912 66.81010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C 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 H H H H H H H -0.206646 -0.048853 -0.322479 -0.033439 0.460977 0.542689 -0.657959 -0.551258 -0.635807 0.045741 0.290826 -0.557846 -0.214865 -0.575374 -0.135262 1.239088 -0.736278 -0.175967 -0.767080 0.149792 -0.541341 0.154731 0.152716 0.155951 0.156766 0.164898 0.157205 0.155146 0.155459 0.152368 0.162299 0.176413 0.180912 0.194046 0.173422 0.182985 0.186857 0.170698 0.202278 0.193095 0.203098 0.00000 -0.2871 6.3727 -3.3435 7.2022 -97.4383 -127.3092 -133.8845 -1.6596 5.6447 -4.6797 22.1057 -7.7652 -14.3405 -1.6596 5.6447 -4.6797 -57.4032 133.9659 -5.0598 -13.9730 -8.2520 -11.0820 1.8055 -16.5094 -20.0160 7.3215 -5035.6951 -2917.0736 -501.3734 17.4103 32.6122 -147.1402 -15.4780 24.5017 -27.4384 -1344.3541 -1011.2957 -613.4422 -19.5711 24.3199 3.8404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum tebufloquin CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.2493257 RMSD=4.076e-09 PG=C01 [X(C17H20F1N1O2)] 0 -1.3782618824 3.4261474842 0.3873034029 0 1.7228456707 -1.6244707478 -0.6690305099 0 1.9650151408 -2.062701021 1.5346171101 0 1.1686937386 2.4680778768 -0.0073280578 0 -3.3936018976 -1.0550322771 -0.0086792371 0 -2.1770673209 -0.1150967277 -0.0081956895 0 -3.5007915982 -1.7422189176 -1.3879617139 0 -4.7095844412 -0.3087526819 0.2653204629 0 -3.2075090008 -2.1299784036 1.08490125 0 -0.9061402902 -0.6243140739 -0.2142946845 0 0.2308987807 0.2118472695 -0.2184357025 0 -2.3087421793 1.2816305053 0.1954784699 0 0.1077756217 1.6143591643 -0.0155499881 0 -1.2046569664 2.0908065284 0.1870687299 0 1.5557583803 -0.2583982886 -0.4093798598 0 2.6404794415 0.578406134 -0.4021255546 0 2.3793513961 1.9769967398 -0.1928936912 0 4.0464365484 0.0829416268 -0.586913233 0 3.5314088684 2.9394999339 -0.1782252926 0 1.9089787092 -2.4664355362 0.395492558 0 2.0216348679 -3.8825350122 -0.0606834672 0 -4.3659012173 -2.412060518 -1.40455247 0 -3.6271029045 -1.0011044364 -2.1826548068 0 -2.6109522983 -2.3352354745 -1.6123963473 0 -4.9164977491 0.444568251 -0.4999957725 0 -5.5369751425 -1.0231446958 0.260513322 0 -4.7005805948 0.1840020642 1.2416792107 0 -4.0709489825 -2.8019612101 1.0963725298 0 -2.3139288483 -2.7339965355 0.9109768244 0 -3.1206220767 -1.6683646457 2.0728716231 0 -0.7638606355 -1.6840881115 -0.3783388879 0 -3.2715646651 1.7444652079 0.3613068915 0 4.5343454654 0.6028279144 -1.415840148 0 4.6412517392 0.2777554457 0.3105021213 0 4.0750395948 -0.9863921208 -0.7903415028 0 4.2574178952 2.6661570388 0.5938248406 0 4.0642554092 2.9224373455 -1.134322414 0 3.1774261078 3.9522193493 0.0107569573 0 1.0967235309 -4.1711203295 -0.5662000298 0 2.200865281 -4.5324003383 0.7928804848 0 2.8373389505 -3.9694181261 -0.7820400182 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3783,3.4261,.3873;1.7228,-1.6245,-.669;1.965,-2.0627,1.5346;1.1687,2.4681,-.0073;-3.3936,-1.055,-.0087;-2.1771,-.1151,-.0082;-3.5008,-1.7422,-1.388;-4.7096,-.3088,.2653;-3.2075,-2.13,1.0849;-.9061,-.6243,-.2143;.2309,.2118,-.2184;-2.3087,1.2816,.1955;.1078,1.6144,-.0155;-1.2047,2.0908,.1871;1.5558,-.2584,-.4094;2.6405,.5784,-.4021;2.3794,1.977,-.1929;4.0464,.0829,-.5869;3.5314,2.9395,-.1782;1.909,-2.4664,.3955;2.0216,-3.8825,-.0607;-4.3659,-2.4121,-1.4046;-3.6271,-1.0011,-2.1827;-2.611,-2.3352,-1.6124;-4.9165,.4446,-.5;-5.537,-1.0231,.2605;-4.7006,.184,1.2417;-4.0709,-2.802,1.0964;-2.3139,-2.734,.911;-3.1206,-1.6684,2.0729;-.7639,-1.6841,-.3783;-3.2716,1.7445,.3613;4.5343,.6028,-1.4158;4.6413,.2778,.3105;4.075,-.9864,-.7903;4.2574,2.6662,.5938;4.0643,2.9224,-1.1343;3.1774,3.9522,.0108;1.0967,-4.1711,-.5662;2.2009,-4.5324,.7929;2.8373,-3.9694,-.782; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tebufloquin CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 12 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 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 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 1 1 1 1 1 1 1 6.7500000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1125 A 999 A 999 1438 1125 77 77 1713.3409584278 41 41 41 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 -0.0431388434 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.020088 0.000000 6.528498 2.259813 0.000000 2.749657 4.182570 4.851771 0.000000 4.929439 5.190218 5.666739 5.764273 0.000000 3.651701 4.233702 4.830143 4.226927 1.537347 0.000000 5.862483 5.274193 6.206385 6.437145 1.544712 2.510683 0.000000 5.006203 6.631763 7.016960 6.506864 1.537472 2.554595 2.499870 0.000000 5.890953 5.257396 5.192473 6.440981 1.544687 2.513249 2.520203 2.498961 0.000000 4.122021 2.849327 3.656663 3.729700 2.532837 1.384570 3.059317 3.846531 3.041584 0.000000 3.645277 2.408528 3.354687 2.452469 3.845255 2.439138 4.371691 4.991334 4.359528 1.411397 0.000000 2.345537 5.044452 5.589530 3.679857 2.584298 1.417628 3.615512 2.880667 3.638397 2.401631 2.786671 0.000000 2.377641 3.677704 4.401492 1.361782 4.402879 2.865585 5.115847 5.194632 5.120759 2.465600 1.422449 2.448428 0.000000 1.361385 4.806918 5.395770 2.410999 3.837460 2.418619 4.737620 4.248355 4.757367 2.760812 2.399113 1.368883 1.410863 0.000000 4.776930 1.400532 2.683677 2.783009 5.029051 3.757056 5.359855 6.301768 5.331454 2.496577 1.418747 4.203797 2.399787 3.673473 0.000000 4.988297 2.401241 3.344050 2.427525 6.263630 4.883122 6.638703 7.433436 6.614043 3.749710 2.444215 5.034526 2.763554 4.173677 1.370005 0.000000 4.068946 3.691649 4.413063 1.319578 6.523352 5.017163 7.059521 7.462414 7.050746 4.190672 2.780693 4.755270 2.307166 3.605890 2.392104 1.438062 0.000000 6.446199 2.884627 3.665650 3.782353 7.548742 6.253490 7.805994 8.806113 7.766061 5.016679 3.835456 6.514391 4.264358 5.674906 2.520220 1.502114 2.553795 0.000000 4.966036 4.933723 5.514475 2.415340 7.996300 6.476586 8.534272 8.869152 8.526905 5.691565 4.281947 6.082397 3.674742 4.825354 3.766056 2.533506 1.501287 2.931246 0.000000 6.747485 1.369949 1.209854 5.005967 5.502070 4.731546 5.742022 6.962609 5.173677 3.419086 3.219636 5.645987 4.479528 5.523280 2.376555 3.231462 4.506833 3.468886 5.673233 0.000000 8.073217 2.357587 2.420741 6.407858 6.109195 5.641405 6.069581 7.628074 5.632740 4.383089 4.471643 6.744360 5.820716 6.793464 3.670558 4.516586 5.871929 4.483497 6.988089 1.492021 0.000000 6.798633 6.183375 6.988653 7.509975 2.176087 3.466533 1.094248 2.707489 2.760221 4.072186 5.424236 4.520548 6.176987 5.727350 6.379238 7.683562 8.138205 8.812548 9.618242 6.528188 6.690956 0.000000 5.591291 5.594783 6.798300 6.306103 2.187144 2.759689 1.093957 2.764724 3.482433 3.379356 4.495952 3.550278 5.048397 4.587346 5.527944 6.704307 6.993263 7.912317 8.413703 6.280306 6.686826 1.772587 0.000000 6.221885 4.491874 5.560346 6.319319 2.196217 2.773217 1.092636 3.469396 2.770095 2.790757 4.062865 4.054807 5.053781 4.980521 4.808532 6.126304 6.746367 7.156816 8.222425 4.947586 5.124726 1.768883 1.771345 0.000000 4.711287 6.956319 7.601399 6.431708 2.193036 2.838938 2.752226 1.093624 3.472871 4.160180 5.160342 2.825729 5.181353 4.118242 6.510950 7.558796 7.461371 8.970648 8.814496 7.474154 8.188681 3.046589 2.565901 3.778926 0.000000 6.091566 7.343749 7.680096 7.564811 2.160447 3.490807 2.716722 1.093140 2.707602 4.672167 5.918021 3.967078 6.236654 5.335829 7.165226 8.359116 8.477892 9.684180 9.906091 7.585746 8.087760 2.464335 3.101156 3.713621 1.765658 0.000000 4.720092 6.941310 7.040146 6.420701 2.192441 2.831919 3.473447 1.093693 2.758323 4.143792 5.143170 2.831998 5.171734 4.119416 6.485637 7.533181 7.443001 8.936681 8.796280 7.171271 7.963734 3.722109 3.779272 4.342678 1.774245 1.766195 0.000000 6.822220 6.170185 6.096837 7.513010 2.175247 3.467867 2.760444 2.704550 1.094176 4.059065 5.414578 4.537918 6.180776 5.742964 6.355851 7.662614 8.130622 8.777703 9.611702 6.030203 6.294918 2.548263 3.767241 3.112371 3.715279 2.451955 3.055082 0.000000 6.252766 4.474709 4.375949 6.327205 2.197813 2.778893 2.770809 3.469560 1.092508 2.774683 4.053359 4.078875 5.062737 5.003324 4.779792 6.102656 6.740836 7.115691 8.218449 4.262659 4.589159 3.110612 3.781256 2.571895 4.343672 3.706500 3.784202 1.768081 0.000000 5.641898 5.565890 5.129223 6.311546 2.187132 2.762929 3.482435 2.764161 1.093948 3.350388 4.474146 3.589739 5.055723 4.621530 5.478879 6.660622 6.976536 7.842720 8.399367 5.361660 5.991445 3.767795 4.337195 3.779640 3.782764 3.088643 2.572627 1.772488 1.770967 0.000000 5.203672 2.504349 3.354029 4.594877 2.729084 2.143803 2.917792 4.227834 2.882934 1.081792 2.147018 3.392847 3.430907 3.842371 2.722901 4.087662 4.828842 5.128826 6.314028 2.890494 3.562732 3.815463 3.452561 2.314873 4.668016 4.860823 4.648869 3.789624 2.273182 3.400442 0.000000 2.532455 6.111911 6.579737 4.513912 2.826476 2.189161 3.907615 2.508549 3.941954 3.396714 3.866816 1.081084 3.402777 2.102955 5.282847 6.074108 5.682786 7.563923 6.928178 6.676143 7.736871 4.646777 3.759827 4.579942 2.266579 3.577975 2.291765 4.674327 4.612572 3.820948 4.311686 0.000000 6.795689 3.663757 4.734100 4.097643 8.220763 6.894921 8.370391 9.439678 8.582438 5.705127 4.484005 7.062929 4.751687 6.141624 3.259855 2.148242 2.833362 1.093369 2.828004 4.426495 5.316827 9.397025 8.352834 7.728268 9.496434 10.338542 9.618819 9.589311 7.965384 8.713665 5.863223 8.086645 0.000000 6.793586 3.618707 3.760111 4.117911 8.150894 6.837059 8.559086 9.369321 8.246206 5.644705 4.442447 7.023063 4.737639 6.121849 3.213403 2.145068 2.873503 1.094126 2.924977 3.873387 4.930333 9.555382 8.730235 7.944792 9.593503 10.261147 9.388595 9.273871 7.603010 8.193901 5.791250 8.047763 1.759931 0.000000 7.113076 2.440221 3.319048 4.581847 7.509748 6.360798 7.636861 8.873739 7.606566 5.027433 4.066973 6.846053 4.806599 6.188673 2.649884 2.158070 3.466118 1.088887 4.010343 2.878984 3.624433 8.582498 7.826989 6.870054 9.109319 9.669357 9.083526 8.556466 6.838678 7.774357 4.906270 7.921898 1.768567 1.769328 0.000000 5.690441 5.140851 5.338754 3.152909 8.529265 7.035652 9.140627 9.453313 8.886462 6.175969 4.785004 6.722355 4.324020 5.507335 4.105899 2.822253 2.149652 2.848097 1.094471 5.647832 6.950718 10.205069 9.128161 8.778146 9.502243 10.471494 9.318076 9.975699 8.511454 8.683958 6.714386 7.588752 2.893574 2.435583 3.910281 0.000000 5.673629 5.135472 6.031721 3.140197 8.526838 7.031990 8.891192 9.454092 9.128550 6.175009 4.783385 6.713845 4.314679 5.495373 4.115315 2.838615 2.149197 2.891835 1.094686 6.002125 7.185586 9.979851 8.697711 8.510586 9.337887 10.473625 9.485081 10.194424 8.766968 9.109557 6.715824 7.578838 2.383448 3.068352 3.923950 1.757693 0.000000 4.601395 5.803222 6.322291 2.497601 8.261438 6.724137 8.887161 8.968033 8.883373 6.137656 4.767068 6.104442 3.858631 4.764304 4.531625 3.441133 2.140070 4.010449 1.089320 6.554091 7.919870 9.970404 8.697591 8.698968 8.836067 10.037799 8.819162 9.966768 8.698900 8.689574 6.888621 6.825434 3.885207 3.966651 5.083046 1.777725 1.777111 0.000000 8.046937 2.624505 3.100451 6.663068 5.493984 5.242175 5.264219 7.023000 5.041707 4.088415 4.481183 6.473781 5.895168 6.713829 3.942677 4.996809 6.291569 5.176705 7.525898 2.119094 1.092836 5.799775 5.914090 4.267536 7.580752 7.389125 7.472901 5.598534 3.984962 5.569065 3.111655 7.411907 5.943880 5.755413 4.366131 7.621287 7.710225 8.405406 0.000000 8.735739 3.289641 2.589443 7.121264 6.635710 6.270613 6.711935 8.116147 5.925151 5.093233 5.235591 7.382168 6.543488 7.472045 4.486500 5.267034 6.586035 5.158619 7.651319 2.123988 1.087667 7.242028 7.435662 5.810893 8.780581 8.513076 8.371131 6.513231 4.861231 6.177322 4.274838 8.338632 6.057569 5.415328 4.311994 7.489210 7.922180 8.576372 1.787946 0.000000 8.592616 2.598778 3.124647 6.695215 6.922164 6.371727 6.745328 8.453017 6.588565 5.052296 4.959250 7.416954 6.262315 7.348689 3.943728 4.567909 5.993054 4.233392 6.969898 2.123062 1.092372 7.395915 7.249939 5.748384 8.926635 8.938489 8.841186 7.253677 5.561307 6.995904 4.284197 8.442417 4.918025 4.741965 3.229615 6.923907 7.009073 7.968471 1.765506 1.789531 0.000000 C17H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7639,-3.6639,.406;-1.4541,1.837,-.6243;-1.5473,2.3279,1.5795;-1.5915,-2.2844,.0748;3.5065,.3996,-.1095;2.147,-.3165,-.0602;3.6865,1.0471,-1.5003;4.6825,-.5601,.135;3.5428,1.4992,.9748;.9767,.4024,-.235;-.2867,-.2253,-.1941;2.0429,-1.7134,.158;-.4003,-1.6264,.0236;.8164,-2.3202,.1933;-1.5163,.4647,-.3517;-2.728,-.1726,-.3009;-2.7049,-1.5935,-.081;-4.033,.5563,-.4502;-4.0043,-2.3429,-.0192;-1.4588,2.7069,.434;-1.3406,4.1176,-.0374;4.653,1.5577,-1.5516;3.6582,.289,-2.2885;2.9053,1.7828,-1.706;4.7324,-1.3438,-.626;5.6198,.001,.096;4.6198,-1.0361,1.1177;4.5089,2.0124,.9516;2.7613,2.2468,.8196;3.4091,1.0674,1.971;1.0137,1.4695,-.4088;2.9165,-2.3339,.3011;-4.629,.1217,-1.2573;-4.6237,.474,.467;-3.8836,1.6129,-.6669;-4.6476,-1.9424,.7705;-4.5563,-2.2419,-.9591;-3.8239,-3.4,.1726;-.3963,4.2384,-.5741;-1.3783,4.7954,.8124;-2.1517,4.338,-.7352; 0.3968524 0.2497999 0.1654233 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= 999 RedAO= T EigKep= 1.51D-06 NBF= 999 NBsUse= 991 1.00D-06 EigRej= 7.86D-07 NBFU= 991 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= 1115 1115 1115 1115 1115 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.254737989448 -965.313194950264 -0.058456960816 -965.313260203617 -0.000065253353 -965.313462615177 -0.000202411560 -965.313488370986 -0.000025755809 -965.313491012442 -0.000002641456 -965.313491299000 -0.000000286559 -965.313491326195 -0.000000027195 -965.313491328081 -0.000000001886 -965.313491328190 -0.000000000109 -965.313491328054 0.000000000136 -965.313491328140 -0.000000000086 -965.313491328 12 9.608793126084e+02 -5.678812229349e+03 2.039309535004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413026932 LenY= 1411760182 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. PT24465.600S 2024-09-19T16:16:30.000 -24.69672 -19.18901 -19.13362 -14.31653 -10.32387 -10.26140 -10.25322 -10.22634 -10.21976 -10.19871 -10.19735 -10.19150 -10.18742 -10.18109 -10.17615 -10.17588 -10.16516 -10.16044 -10.15034 -10.15012 -10.14893 -1.23047 -1.12807 -1.04448 -0.95659 -0.86992 -0.83010 -0.81865 -0.78144 -0.76120 -0.75235 -0.71280 -0.70575 -0.68022 -0.67990 -0.65069 -0.63377 -0.62087 -0.58141 -0.56305 -0.54420 -0.52206 -0.51364 -0.50588 -0.49461 -0.49205 -0.47978 -0.47526 -0.46483 -0.44693 -0.43858 -0.43518 -0.42938 -0.41831 -0.41527 -0.40709 -0.40374 -0.40350 -0.40026 -0.39611 -0.39015 -0.38777 -0.38427 -0.38210 -0.37272 -0.36830 -0.36062 -0.34123 -0.33827 -0.32492 -0.32202 -0.32063 -0.30778 -0.29901 -0.27427 -0.25206 -0.23248 -0.06263 -0.02996 -0.01637 -0.00054 0.01030 0.01203 0.01301 0.02662 0.02991 0.03330 0.03648 0.04392 0.04874 0.04943 0.05187 0.05491 0.05864 0.06051 0.06825 0.06917 0.07249 0.07321 0.07546 0.08041 0.08382 0.08841 0.09047 0.09654 0.09960 0.10231 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1.16332 1.16675 1.17061 1.17198 1.18496 1.18836 1.19134 1.20009 1.20818 1.21218 1.21467 1.21643 1.21763 1.22706 1.23060 1.23481 1.23757 1.24848 1.24904 1.25096 1.25698 1.26191 1.26926 1.28055 1.28146 1.28476 1.29113 1.29403 1.29908 1.30249 1.30848 1.30983 1.31954 1.32799 1.33271 1.33985 1.34536 1.35050 1.35525 1.35947 1.36441 1.36965 1.37406 1.37782 1.38620 1.39036 1.39282 1.40261 1.41031 1.41433 1.41620 1.42447 1.42585 1.43112 1.43868 1.44497 1.44961 1.45226 1.45720 1.46204 1.46721 1.47353 1.47740 1.48079 1.48864 1.49454 1.49842 1.51118 1.51239 1.51363 1.51911 1.52132 1.53058 1.53565 1.54207 1.54354 1.54575 1.55068 1.55422 1.56094 1.56955 1.57138 1.57741 1.58401 1.59311 1.59487 1.59890 1.60359 1.61178 1.61679 1.62852 1.63366 1.63573 1.63886 1.65060 1.65304 1.66602 1.66723 1.68007 1.68158 1.68297 1.70654 1.71296 1.71450 1.72414 1.73600 1.74294 1.75155 1.75961 1.78495 1.78651 1.79249 1.80011 1.81515 1.82295 1.83746 1.84466 1.85109 1.86990 1.87184 1.87453 1.87994 1.89378 1.90211 1.90920 1.92365 1.93017 1.93571 1.94536 1.95487 1.96482 1.97447 1.98123 1.98947 1.99458 2.00066 2.01938 2.03087 2.04006 2.04720 2.05609 2.05870 2.07589 2.08412 2.08698 2.09064 2.09605 2.10806 2.11333 2.11854 2.13123 2.13587 2.14737 2.15084 2.15583 2.16491 2.16574 2.18683 2.19029 2.19736 2.19796 2.20507 2.22889 2.23137 2.24174 2.25251 2.26548 2.27224 2.27627 2.31946 2.32160 2.32965 2.35368 2.36273 2.37390 2.38652 2.38882 2.39769 2.41156 2.42856 2.43715 2.45978 2.47232 2.48077 2.49045 2.49794 2.50806 2.53466 2.54585 2.55179 2.56007 2.57598 2.59282 2.60075 2.63305 2.63709 2.65786 2.68579 2.71938 2.72790 2.74412 2.74785 2.76204 2.76536 2.78427 2.79009 2.81056 2.81489 2.82202 2.83301 2.84018 2.84457 2.85151 2.85277 2.85823 2.87007 2.87615 2.88594 2.89340 2.89938 2.90133 2.90343 2.91779 2.91939 2.93123 2.93333 2.94177 2.94810 2.95383 2.96039 2.96604 2.97803 2.98457 2.98817 2.99685 3.00221 3.01442 3.02175 3.02910 3.03577 3.04095 3.05109 3.05800 3.06341 3.06972 3.07571 3.08649 3.09542 3.11549 3.12019 3.12539 3.13149 3.13606 3.14782 3.15329 3.16526 3.17363 3.17769 3.18660 3.18875 3.19345 3.19470 3.20367 3.21336 3.22429 3.23592 3.24358 3.24855 3.25808 3.25971 3.26548 3.27109 3.28373 3.28810 3.29120 3.29602 3.29896 3.30204 3.31170 3.31557 3.32356 3.33391 3.34091 3.35214 3.35638 3.36156 3.37616 3.38839 3.39546 3.40360 3.41774 3.41826 3.42260 3.43358 3.44304 3.45290 3.46786 3.47148 3.48083 3.49400 3.51226 3.51800 3.52141 3.54073 3.54259 3.55048 3.55542 3.57256 3.58779 3.59519 3.59645 3.61292 3.62232 3.63313 3.63976 3.64785 3.65856 3.66842 3.67429 3.69340 3.70216 3.71423 3.72951 3.74608 3.76039 3.76366 3.78460 3.78747 3.79774 3.81426 3.82707 3.83298 3.85690 3.86421 3.87396 3.88787 3.89003 3.89210 3.90861 3.91800 3.93569 3.93968 3.94391 3.95566 3.96118 3.96553 3.97215 3.98797 3.99633 4.01329 4.03669 4.05340 4.06310 4.07195 4.08213 4.09604 4.10493 4.12319 4.13716 4.14223 4.15491 4.17354 4.20858 4.22145 4.23115 4.23407 4.25256 4.26915 4.27536 4.28813 4.29578 4.30549 4.30885 4.32140 4.32615 4.32846 4.34172 4.34290 4.35053 4.35828 4.36339 4.36900 4.37124 4.37391 4.38969 4.39189 4.41179 4.41527 4.42042 4.42457 4.42805 4.43306 4.43743 4.44474 4.45567 4.45704 4.46908 4.47437 4.48491 4.50056 4.50961 4.51456 4.54390 4.54852 4.55688 4.56600 4.57065 4.58433 4.59091 4.59673 4.59865 4.60366 4.61310 4.62316 4.63071 4.63961 4.65066 4.66499 4.67432 4.67981 4.69271 4.70713 4.71857 4.73652 4.74665 4.75102 4.76031 4.76866 4.77065 4.78479 4.80135 4.80872 4.83558 4.83879 4.85912 4.89827 4.91720 4.92475 4.97470 4.99083 5.00836 5.04516 5.04788 5.06141 5.09498 5.11874 5.12978 5.16512 5.20864 5.23929 5.26041 5.28718 5.32557 5.33001 5.34849 5.37043 5.41344 5.44300 5.47153 5.48724 5.49940 5.51498 5.55655 5.56995 5.58257 5.68327 5.69120 5.71018 5.74686 5.75160 5.75896 5.77274 5.78153 5.80372 5.81523 5.82679 5.82876 5.83778 5.85156 5.87106 5.90196 5.90442 5.92159 5.93937 5.95190 5.96589 5.99470 6.07007 6.09620 6.10660 6.30011 6.39100 6.43711 6.47930 6.51020 6.63034 6.65353 6.70253 6.71319 6.75246 6.77632 6.88665 6.91575 6.91700 6.92486 6.97839 7.12599 7.15089 7.16098 7.18534 7.20060 7.20793 7.21314 7.25274 7.27107 7.27334 7.28684 7.31114 7.31408 7.32373 7.32890 7.33858 7.34180 7.36526 7.37160 7.38688 7.40549 7.41447 7.42246 7.43426 7.44002 7.45648 7.47062 7.47538 7.49947 7.50602 7.56384 7.57794 7.59655 7.60736 7.61453 7.61656 7.63051 7.65501 7.66903 7.69000 7.70030 7.71864 7.73130 7.74236 7.76483 7.77252 7.79885 7.80435 7.81887 7.87577 7.89909 7.91267 7.93469 7.95666 7.98024 7.98329 8.01260 8.01631 8.02024 8.05066 8.05921 8.07354 8.11668 8.12748 8.14488 8.15416 8.18325 8.24593 8.26976 8.29715 8.33203 8.34950 8.36194 8.37544 8.37808 8.40057 8.45604 8.48708 8.53284 8.63623 8.70430 8.74346 8.76987 8.91978 8.95085 8.95944 9.39286 10.39875 10.51780 10.72549 11.23822 11.49340 14.39673 14.43646 14.44454 14.47743 14.62271 14.68790 14.79307 14.90982 15.11073 15.21018 19.34510 19.36884 19.39657 19.50132 19.75106 24.25845 24.31139 24.39886 24.40164 24.41436 24.44746 24.46943 24.53037 24.62688 24.89729 25.08992 25.11112 25.14154 25.31453 25.45568 25.60554 25.78810 36.33122 50.25552 50.48379 67.05495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C 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 H H H H H H H -0.609778 -0.558086 -0.774078 -1.227425 -0.638076 0.934007 -0.437420 -0.452197 -0.440214 -0.617597 1.194275 -0.633108 0.041924 0.526714 0.181561 0.699274 0.314506 -0.637316 -0.591559 0.655321 -0.364973 0.157723 0.153070 0.171619 0.166243 0.154366 0.165523 0.158289 0.176058 0.152438 0.168852 0.167197 0.179800 0.188502 0.174640 0.190255 0.191889 0.158454 0.195963 0.176179 0.187186 -0.00000 -0.2941 6.2172 -3.3724 7.0791 -97.8540 -126.6231 -133.3147 -1.6889 5.6842 -4.8184 21.4099 -7.3592 -14.0508 -1.6889 5.6842 -4.8184 -57.0063 130.2268 -5.0472 -14.0773 -8.3127 -11.0207 1.4170 -16.5935 -19.9251 7.4915 -5046.9103 -2901.4169 -499.7313 16.3652 31.9723 -147.9932 -16.9670 24.5886 -27.6862 -1344.8335 -1009.4988 -611.6772 -19.3222 24.6503 3.2742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-19T00:00:00.000 0 Single Point tebufloquin CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.3134913 RMSD=1.995e-09 Dipole=0.4958767,-2.4070685,-1.3103429 Quadrupole=15.3999721,-5.1904889,-10.2094832,2.4599767,-5.5852567,2.6599894 PG=C01 [X(C17H20F1N1O2)] 0 -1.3782618824 3.4261474842 0.3873034029 0 1.7228456707 -1.6244707478 -0.6690305099 0 1.9650151408 -2.062701021 1.5346171101 0 1.1686937386 2.4680778768 -0.0073280578 0 -3.3936018976 -1.0550322771 -0.0086792371 0 -2.1770673209 -0.1150967277 -0.0081956895 0 -3.5007915982 -1.7422189176 -1.3879617139 0 -4.7095844412 -0.3087526819 0.2653204629 0 -3.2075090008 -2.1299784036 1.08490125 0 -0.9061402902 -0.6243140739 -0.2142946845 0 0.2308987807 0.2118472695 -0.2184357025 0 -2.3087421793 1.2816305053 0.1954784699 0 0.1077756217 1.6143591643 -0.0155499881 0 -1.2046569664 2.0908065284 0.1870687299 0 1.5557583803 -0.2583982886 -0.4093798598 0 2.6404794415 0.578406134 -0.4021255546 0 2.3793513961 1.9769967398 -0.1928936912 0 4.0464365484 0.0829416268 -0.586913233 0 3.5314088684 2.9394999339 -0.1782252926 0 1.9089787092 -2.4664355362 0.395492558 0 2.0216348679 -3.8825350122 -0.0606834672 0 -4.3659012173 -2.412060518 -1.40455247 0 -3.6271029045 -1.0011044364 -2.1826548068 0 -2.6109522983 -2.3352354745 -1.6123963473 0 -4.9164977491 0.444568251 -0.4999957725 0 -5.5369751425 -1.0231446958 0.260513322 0 -4.7005805948 0.1840020642 1.2416792107 0 -4.0709489825 -2.8019612101 1.0963725298 0 -2.3139288483 -2.7339965355 0.9109768244 0 -3.1206220767 -1.6683646457 2.0728716231 0 -0.7638606355 -1.6840881115 -0.3783388879 0 -3.2715646651 1.7444652079 0.3613068915 0 4.5343454654 0.6028279144 -1.415840148 0 4.6412517392 0.2777554457 0.3105021213 0 4.0750395948 -0.9863921208 -0.7903415028 0 4.2574178952 2.6661570388 0.5938248406 0 4.0642554092 2.9224373455 -1.134322414 0 3.1774261078 3.9522193493 0.0107569573 0 1.0967235309 -4.1711203295 -0.5662000298 0 2.200865281 -4.5324003383 0.7928804848 0 2.8373389505 -3.9694181261 -0.7820400182