Gaussian 16 GINC-HAMILTON34 ALCAMI Optimization iprobenfos CONF275 octanol EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 538 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H21O3PS)] C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 267.17606099999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1504,.6137,2.1328;1.356,-.3014,.7123;1.7724,.8798,-.264;.4309,-1.1861,-.2432;2.4336,-1.039,1.413;3.004,.8705,-1.0434;-.0677,-2.4737,.2043;-.817,1.8603,1.1894;2.8274,.0283,-2.2881;3.3206,2.3155,-1.3526;-1.5155,-2.5671,-.2192;.7986,-3.561,-.3931;-1.8908,1.2971,.3142;-1.7257,1.2456,-1.0664;-3.0827,.8345,.868;-2.7348,.7479,-1.8803;-4.0909,.3367,.0573;-3.9193,.2916,-1.3211;3.7984,.4507,-.4211;-.0132,-2.5265,1.297;-.1253,2.4899,.633;-1.2465,2.4782,1.9795;1.9964,.3891,-2.8963;3.7336,.0811,-2.8925;2.6557,-1.0225,-2.0528;4.2602,2.3727,-1.9024;3.4343,2.9037,-.4415;2.5433,2.7724,-1.9679;-2.1164,-1.7855,.2463;-1.6194,-2.4903,-1.3027;-1.9265,-3.5289,.0894;1.8374,-3.4622,-.0775;.7627,-3.5385,-1.4837;.4439,-4.5386,-.0653;-.806,1.605,-1.5121;-3.2249,.8686,1.9422;-2.5938,.719,-2.9533;-5.0136,-.0149,.501;-4.7075,-.0942,-1.9548; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490610/Gau-915646.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490610/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization iprobenfos CONF275 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 0 1 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.0758 1.8384 1.588 1.5973 1.482 1.4575 1.4515 1.5132 1.5113 1.093 1.5114 1.5131 1.0953 1.4954 1.0883 1.0912 1.0912 1.0905 1.0904 1.0901 1.0904 1.0915 1.0902 1.0912 1.0905 1.0902 1.0914 1.0904 1.3914 1.3934 1.3886 1.0834 1.3862 1.084 1.3871 1.0826 1.3897 1.0826 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 104.6768 104.1864 108.4938 108.551 101.3068 118.049 115.3606 123.0639 120.385 110.1736 106.2806 108.1904 112.8502 109.8366 109.356 107.3082 108.6042 109.466 113.1694 108.9184 109.3109 115.0114 108.678 102.6821 112.0237 110.758 107.0249 111.2953 109.3909 112.1565 107.9387 108.6024 107.2903 109.5088 111.5055 111.4914 107.6526 107.9084 108.6329 111.3513 111.4065 109.6473 108.7279 107.6832 107.8908 111.4808 111.1529 109.8353 108.588 107.7077 107.9467 120.63 120.44 118.9222 120.5724 119.7766 119.6486 120.5874 119.7111 119.7009 120.1408 119.7266 120.1326 120.1306 119.7869 120.0823 119.6459 120.2014 120.1523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 37.5097 -69.8153 164.1245 72.976 -53.5022 -166.6352 153.2926 -94.1134 32.8607 -77.2994 173.4068 44.6918 80.7051 -156.7277 -39.3785 137.3888 -99.9457 19.3331 57.2651 176.4512 -64.6322 -61.3498 57.8362 176.7529 176.3494 -64.4645 54.4521 177.6655 58.6278 -62.9874 -61.4748 179.4875 57.8723 61.0952 -57.9425 -179.5577 -61.573 59.9962 179.358 178.6357 -59.7951 59.5667 56.8377 178.407 -62.2312 60.4288 -60.8745 179.7321 179.4752 58.1719 -61.2215 -58.9472 179.7495 60.3561 -105.3386 75.6881 19.4067 -159.5666 138.8181 -40.1552 -178.6607 0.7779 0.3279 179.7666 178.6966 -1.0112 -0.2941 179.9982 -0.216 179.6791 -179.6553 0.2397 0.1478 -179.7039 179.8556 0.0039 0.0643 179.8416 -179.8303 -0.053 -0.0305 -179.8079 179.8207 0.0433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 556 A 538 A 844 556 1771.2958758762 39 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= 538 RedAO= T EigKep= 1.74D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 96 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00195 0.00227 0.00279 0.00316 0.00465 0.00566 0.00801 0.00894 0.01535 0.01877 0.02158 0.02186 0.02221 0.02241 0.02257 0.02269 0.02388 0.02549 0.03483 0.03942 0.04033 0.04926 0.05200 0.05314 0.05516 0.05599 0.05749 0.05791 0.05848 0.05876 0.05905 0.06385 0.06924 0.07764 0.08064 0.11136 0.11593 0.12097 0.12603 0.14043 0.14189 0.14637 0.14785 0.15487 0.15686 0.15737 0.15860 0.15959 0.15987 0.16002 0.16015 0.16022 0.16048 0.16100 0.16117 0.16232 0.16290 0.16639 0.16723 0.17393 0.17964 0.19039 0.19963 0.20119 0.20622 0.21324 0.22011 0.22080 0.23657 0.24859 0.25540 0.29600 0.30169 0.31350 0.31666 0.32335 0.32453 0.33591 0.33787 0.34338 0.34469 0.34612 0.34652 0.34689 0.34717 0.34746 0.34766 0.34793 0.34861 0.34955 0.35115 0.35237 0.35422 0.35511 0.35683 0.35695 0.35806 0.35854 0.36009 0.36456 0.43137 0.43405 0.43881 0.47103 0.47266 0.47699 0.48374 0.54190 0.72817 0.78676 -6.05115962e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.96573 3.53594 3.01384 3.03061 2.82393 2.81016 2.79524 2.86407 2.86253 2.06597 2.86345 2.86732 2.06650 2.83658 2.05721 2.06325 2.06668 2.06709 2.06223 2.06671 2.06404 2.06688 2.06142 2.06542 2.06681 2.06386 2.06737 2.06693 2.64115 2.64603 2.63510 2.04807 2.63155 2.05147 2.63390 2.04982 2.63927 2.04974 2.04955 1.80481 1.80273 1.93245 1.90716 1.76937 2.05246 1.98802 2.11711 2.12377 1.87805 1.85505 1.88241 1.99541 1.92537 1.92248 1.85870 1.87945 1.88610 1.99083 1.92319 1.92130 2.01325 1.87053 1.77923 1.95615 1.94173 1.89161 1.92745 1.91175 1.93417 1.89212 1.90352 1.89402 1.91539 1.93129 1.92763 1.89496 1.89397 1.89986 1.93408 1.92854 1.91292 1.89684 1.89671 1.89397 1.93439 1.92470 1.91635 1.90083 1.89311 1.89367 2.09927 2.10691 2.07693 2.10408 2.08564 2.09345 2.10367 2.08694 2.09257 2.09651 2.08971 2.09695 2.09621 2.09134 2.09563 2.08896 2.09785 2.09637 0.76481 -1.11705 2.96276 1.29295 -0.89874 -2.88403 -3.06644 -1.06400 1.11525 -1.45246 2.92700 0.70509 1.93194 -2.20647 -0.14509 2.35232 -1.78867 0.28630 1.03912 3.12179 -1.07220 -1.01683 1.06584 -3.12815 3.08843 -1.11208 0.97711 3.13963 1.04875 -1.05619 -1.07452 3.11779 1.01284 1.10494 -0.98594 -3.09089 -1.04109 1.06250 -3.13432 -3.11166 -1.00807 1.07830 1.00039 3.10398 -1.09284 1.06442 -1.04183 -3.12760 3.12315 1.01689 -1.06888 -0.98789 -3.09415 1.10327 -1.87240 1.28272 0.27450 -2.85356 2.39554 -0.73252 -3.12714 0.01919 0.00115 -3.13571 3.12830 -0.01563 0.00007 3.13932 -0.00231 -3.13845 3.13453 -0.00161 -0.00014 -3.14140 -3.13938 0.00254 0.00223 -3.13827 3.13834 -0.00216 -0.00101 3.13949 3.14025 -0.00243 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00008 0.00006 -0.00002 -0.00005 -0.00001 -0.00005 0.00006 0.00632 0.00582 0.00534 0.00671 0.00641 0.00649 0.01548 0.01631 0.01708 -0.00713 -0.00721 -0.00746 -0.00501 -0.00508 -0.00538 0.00025 0.00028 0.00064 0.00143 0.00099 0.00097 0.00175 0.00130 0.00129 0.00168 0.00124 0.00122 0.00120 0.00109 0.00115 0.00157 0.00147 0.00152 0.00166 0.00155 0.00160 -0.00021 -0.00058 -0.00049 -0.00056 -0.00094 -0.00084 -0.00062 -0.00099 -0.00089 -0.00078 -0.00040 -0.00049 -0.00089 -0.00052 -0.00061 -0.00098 -0.00061 -0.00070 -0.01065 -0.00934 -0.01023 -0.00892 -0.01054 -0.00923 0.00117 0.00035 -0.00012 -0.00094 -0.00102 -0.00109 0.00028 0.00021 -0.00004 -0.00003 0.00079 0.00080 -0.00029 -0.00011 -0.00021 -0.00003 0.00003 0.00009 0.00003 0.00008 0.00013 0.00007 -0.00005 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00041 -0.00008 -0.00019 -0.00004 0.00028 0.00017 -0.00003 -0.00003 0.00006 0.00002 0.00016 -0.00001 0.00025 0.00001 0.00002 0.00004 -0.00011 -0.00010 -0.00001 0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00000 0.00009 -0.00009 0.00010 0.00010 -0.00003 0.00002 0.00003 -0.00007 0.00003 0.00018 0.00000 0.00002 0.00018 -0.00029 0.00075 -0.00099 0.00032 -0.00022 0.00051 0.00065 0.00097 0.00065 -0.00056 -0.00014 -0.00009 0.00008 0.00005 -0.00033 0.00048 -0.00013 -0.00003 -0.00013 0.00014 -0.00052 0.00048 0.00022 0.00022 -0.00008 -0.00032 -0.00006 -0.00030 0.00012 -0.00018 0.00033 0.00008 -0.00003 0.00014 0.00004 0.00003 -0.00005 -0.00014 -0.00012 -0.00026 0.00014 -0.00010 0.00021 0.00014 -0.00011 -0.00015 0.00051 -0.00016 0.00002 -0.00011 -0.00017 0.00018 -0.00003 0.00014 0.00004 -0.00018 -0.00007 0.00007 0.00000 -0.00009 0.00001 0.00008 0.00006 -0.00002 -0.00005 -0.00001 -0.00005 0.00006 0.00632 0.00582 0.00534 0.00671 0.00641 0.00649 0.01548 0.01631 0.01708 -0.00713 -0.00721 -0.00746 -0.00501 -0.00508 -0.00538 0.00025 0.00028 0.00064 0.00143 0.00099 0.00097 0.00175 0.00130 0.00129 0.00168 0.00124 0.00122 0.00120 0.00109 0.00115 0.00157 0.00147 0.00152 0.00166 0.00155 0.00160 -0.00021 -0.00058 -0.00049 -0.00056 -0.00094 -0.00084 -0.00062 -0.00099 -0.00089 -0.00078 -0.00040 -0.00049 -0.00089 -0.00052 -0.00061 -0.00098 -0.00061 -0.00070 -0.01065 -0.00934 -0.01023 -0.00892 -0.01054 -0.00923 0.00117 0.00035 -0.00012 -0.00094 -0.00102 -0.00109 0.00028 0.00021 -0.00004 -0.00003 0.00079 0.00080 -0.00029 -0.00011 -0.00021 -0.00003 0.00003 0.00009 0.00003 0.00008 0.00013 0.00007 -0.00005 -0.00011 3.96577 3.53553 3.01376 3.03042 2.82389 2.81045 2.79540 2.86403 2.86250 2.06603 2.86347 2.86748 2.06649 2.83683 2.05722 2.06328 2.06672 2.06697 2.06213 2.06671 2.06405 2.06691 2.06145 2.06544 2.06679 2.06385 2.06736 2.06702 2.64107 2.64614 2.63520 2.04804 2.63157 2.05150 2.63384 2.04985 2.63946 2.04974 2.04956 1.80498 1.80244 1.93320 1.90617 1.76969 2.05224 1.98853 2.11776 2.12474 1.87869 1.85449 1.88226 1.99531 1.92546 1.92253 1.85837 1.87993 1.88598 1.99079 1.92306 1.92143 2.01273 1.87101 1.77945 1.95637 1.94165 1.89129 1.92739 1.91145 1.93429 1.89194 1.90386 1.89409 1.91535 1.93143 1.92768 1.89499 1.89392 1.89972 1.93396 1.92828 1.91306 1.89675 1.89692 1.89411 1.93429 1.92455 1.91685 1.90067 1.89313 1.89356 2.09910 2.10709 2.07691 2.10422 2.08568 2.09327 2.10359 2.08702 2.09258 2.09642 2.08972 2.09703 2.09628 2.09132 2.09559 2.08895 2.09780 2.09643 0.77113 -1.11123 2.96810 1.29966 -0.89233 -2.87754 -3.05096 -1.04769 1.13233 -1.45959 2.91979 0.69763 1.92693 -2.21154 -0.15047 2.35256 -1.78839 0.28694 1.04055 3.12278 -1.07123 -1.01508 1.06714 -3.12687 3.09012 -1.11084 0.97833 3.14083 1.04985 -1.05504 -1.07294 3.11926 1.01436 1.10659 -0.98439 -3.08928 -1.04130 1.06191 -3.13480 -3.11222 -1.00901 1.07746 0.99978 3.10299 -1.09373 1.06365 -1.04223 -3.12809 3.12226 1.01638 -1.06948 -0.98887 -3.09476 1.10257 -1.88306 1.27339 0.26427 -2.86247 2.38500 -0.74175 -3.12597 0.01953 0.00103 -3.13665 3.12728 -0.01672 0.00035 3.13953 -0.00235 -3.13848 3.13532 -0.00081 -0.00042 -3.14150 -3.13959 0.00251 0.00226 -3.13819 3.13837 -0.00208 -0.00089 3.13956 3.14019 -0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.040244 0.011900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.788112e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.0986 1.8711 1.5949 1.6037 1.4944 1.4871 1.4792 1.5156 1.5148 1.0933 1.5153 1.5173 1.0935 1.5011 1.0886 1.0918 1.0936 1.0939 1.0913 1.0937 1.0922 1.0937 1.0909 1.093 1.0937 1.0921 1.094 1.0938 1.3976 1.4002 1.3944 1.0838 1.3926 1.0856 1.3938 1.0847 1.3966 1.0847 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 103.4077 103.2891 110.721 109.2722 101.3777 117.5971 113.9049 121.3013 121.683 107.6041 106.2864 107.854 114.3284 110.3158 110.1498 106.4956 107.6844 108.0658 114.0661 110.1907 110.0823 115.351 107.1734 101.9423 112.0789 111.2529 108.3813 110.4348 109.5351 110.8199 108.4102 109.0639 108.5192 109.7435 110.6548 110.4452 108.5732 108.5164 108.8541 110.8146 110.4973 109.6025 108.6811 108.6735 108.5164 110.8327 110.2771 109.7986 108.9095 108.4673 108.4994 120.2791 120.7169 118.9995 120.555 119.4985 119.9459 120.5312 119.5731 119.8956 120.1212 119.7317 120.1463 120.1042 119.8249 120.0709 119.6887 120.1982 120.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 43.8205 -64.0021 169.7534 74.0807 -51.4942 -165.2426 -175.694 -60.9624 63.8991 -83.22 167.7047 40.3989 110.692 -126.4213 -8.3129 134.7779 -102.4835 16.404 59.5373 178.8654 -61.4326 -58.26 61.0681 -179.23 176.9543 -63.7176 55.9843 179.8878 60.0892 -60.5153 -61.5652 178.6362 58.0317 63.3084 -56.4903 -177.0947 -59.65 60.8766 -179.5832 -178.285 -57.7584 61.7818 57.3183 177.8449 -62.6149 60.987 -59.6925 -179.1983 178.9431 58.2636 -61.2422 -56.6022 -177.2817 63.2125 -107.2809 73.4946 15.7278 -163.4968 137.2541 -41.9704 -179.1718 1.0993 0.066 -179.6629 179.2384 -0.8957 0.0041 179.87 -0.1326 -179.8199 179.5951 -0.0922 -0.0078 -179.9888 -179.8733 0.1457 0.1278 -179.8099 179.8137 -0.1239 -0.058 179.8796 179.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0451322436 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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2.484093 2.484283 0.000000 C13H21O3PS 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0682,-.7244,2.2462;-1.3502,.2318,.8875;-1.8847,-.9672,-.0182;-.5111,1.085,-.1802;-2.3608,1.0326,1.6428;-2.7656,-.7172,-1.1899;-.0331,2.452,.1209;.8995,-1.9097,1.1692;-1.9655,-1.0271,-2.4393;-3.9868,-1.5926,-.9978;1.408,2.5159,-.343;-.9545,3.4286,-.5858;1.9457,-1.2782,.2977;1.7458,-1.1758,-1.0818;3.1405,-.7982,.8479;2.7213,-.6057,-1.8991;4.1153,-.2273,.0336;3.9076,-.1289,-1.344;-3.0523,.3377,-1.1747;-.0881,2.5998,1.203;.1762,-2.4821,.591;1.3496,-2.5727,1.9108;-1.6319,-2.0685,-2.4305;-2.592,-.8725,-3.3225;-1.0943,-.3742,-2.5138;-4.6784,-1.4504,-1.833;-4.5035,-1.3349,-.0706;-3.699,-2.6471,-.9607;2.0156,1.7735,.1763;1.4724,2.3308,-1.4183;1.8163,3.5092,-.1364;-1.9802,3.3252,-.2254;-.9385,3.2516,-1.6653;-.6227,4.4537,-.3973;.8217,-1.5396,-1.5156;3.3046,-.8711,1.9185;2.5509,-.5303,-2.9677;5.0367,.1406,.4719;4.6658,.3175,-1.9781; 0.4594641 0.2641182 0.2504150 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 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= 538 RedAO= T EigKep= 1.54D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 9.91591260e-01 -6.01449866e-01 -1.53903600e+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 16 15 8 8 8 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 1 0.000341849 -0.000007061 0.013520071 -0.006845963 0.005202665 -0.002087022 -0.003957203 0.003190032 0.002360717 0.002659250 0.004550313 -0.005795280 0.009990450 -0.007117968 0.002785879 0.009098066 0.000876567 -0.005600117 -0.005030525 -0.010161991 0.003076314 -0.002404016 0.006833511 -0.002779138 0.000002150 -0.003451037 -0.003445258 0.001005584 0.003799367 0.000060500 -0.004749904 0.000515158 0.000112067 0.003232162 -0.003344485 -0.000908591 0.000868560 0.001579839 0.000473740 0.004259280 0.002115012 -0.002890104 -0.001499990 0.000101769 0.004564372 0.000985208 -0.000209264 -0.004469376 -0.004099330 -0.001796235 0.002123991 -0.003628921 -0.001862856 -0.002819899 -0.000856194 -0.000578783 0.001602713 0.001149430 0.001881151 0.000005720 0.001572025 -0.001100615 -0.000902268 -0.000384257 -0.000433465 0.001358190 -0.001877189 0.001158896 0.000258486 0.002222515 0.000540525 -0.000847558 -0.001168999 -0.001044441 0.001472700 0.001927810 -0.000406322 -0.001324249 -0.000769180 -0.000081300 0.002098117 -0.002154430 -0.000367028 -0.000575517 0.000493977 0.001659920 -0.000143491 0.001106117 0.000962749 -0.001506074 -0.000225564 -0.002333776 0.000746242 0.001249434 0.001296517 0.000636704 -0.000629958 0.001343621 -0.001736430 -0.001271415 -0.001910623 0.000904978 0.001353401 -0.000133924 0.000257535 0.000212582 0.000140274 0.001192007 0.000280972 -0.000185211 -0.001534521 -0.001349711 -0.000531337 0.000625140 -0.001108076 -0.000690165 -0.000871291 0.013520071 0.003098429 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.66730761662 -1473.66730927661 -0.000001659997 -1473.66730927399 0.000000002620 -1473.66730929086 -0.000000016866 -1473.66730929121 -0.000000000352 -1473.66730929121 0.000000000000 -1473.66730929117 0.000000000045 -1473.66730929126 -0.000000000094 -1473.66730929 8 1.469342531473e+03 -7.005380311803e+03 2.294893344959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 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) PT604704.600S 2024-09-21T03:16:07.000 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 S P O O O 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 H 0.107785 -0.202920 -0.034893 0.050312 -0.250389 -0.203163 0.117029 -0.958956 -0.381410 -0.472158 -0.628809 -0.471224 1.462026 -0.147338 -1.041334 -0.295336 -0.195344 -0.161978 0.202833 0.206686 0.266697 0.243601 0.165653 0.162198 0.170463 0.166228 0.164423 0.163205 0.184575 0.165030 0.161733 0.168538 0.166662 0.163862 0.166473 0.153485 0.154636 0.156251 0.154868 -0.00000 -88.86006 -77.18917 -19.15534 -19.15249 -19.09684 -10.24002 -10.23619 -10.21226 -10.18912 -10.17672 -10.17621 -10.17591 -10.17544 -10.17511 -10.15908 -10.15887 -10.15714 -10.15474 -7.94678 -6.67057 -5.91045 -5.90681 -5.90079 -4.83293 -4.83235 -4.83109 -1.08566 -1.03564 -0.97929 -0.86670 -0.80997 -0.79384 -0.78472 -0.75063 -0.74459 -0.69427 -0.69143 -0.67257 -0.62802 -0.61072 -0.60163 -0.58789 -0.55908 -0.53394 -0.51743 -0.48735 -0.47168 -0.46320 -0.45990 -0.45804 -0.44769 -0.43925 -0.42693 -0.42471 -0.42222 -0.41185 -0.40767 -0.39783 -0.39116 -0.39046 -0.38742 -0.38207 -0.36913 -0.36649 -0.36457 -0.35395 -0.34704 -0.34205 -0.33892 -0.33581 -0.33204 -0.31060 -0.30613 -0.30221 -0.26625 -0.25935 -0.24960 -0.03170 -0.01825 -0.00561 0.00447 0.01044 0.01643 0.02312 0.02610 0.03232 0.03566 0.03734 0.04362 0.05074 0.05152 0.05475 0.05568 0.06157 0.06379 0.06695 0.07043 0.07396 0.07623 0.07852 0.08258 0.08833 0.08907 0.09566 0.09938 0.10180 0.10314 0.10949 0.11255 0.11351 0.11693 0.11981 0.12527 0.12615 0.13080 0.13687 0.13751 0.14188 0.14667 0.14766 0.15132 0.15259 0.15321 0.15965 0.16827 0.17132 0.17363 0.17545 0.17700 0.17771 0.18194 0.18591 0.18807 0.19170 0.19381 0.20034 0.20382 0.20450 0.20908 0.21092 0.21424 0.21464 0.22159 0.22382 0.22456 0.22900 0.23332 0.23605 0.23797 0.24181 0.24452 0.24576 0.24934 0.25040 0.25266 0.25915 0.26039 0.26721 0.26864 0.27257 0.27337 0.27712 0.27959 0.28264 0.29239 0.29790 0.30012 0.30557 0.30885 0.31046 0.31777 0.32179 0.32518 0.32961 0.33218 0.33595 0.34087 0.34750 0.35018 0.35447 0.35755 0.36351 0.36962 0.37531 0.37775 0.38239 0.39292 0.39863 0.40676 0.40993 0.41715 0.42352 0.43546 0.45074 0.45513 0.46446 0.47728 0.48055 0.48730 0.49445 0.49946 0.51378 0.52221 0.52730 0.53552 0.54608 0.54906 0.55133 0.55948 0.56189 0.57181 0.57397 0.57750 0.58546 0.59152 0.59993 0.60965 0.61801 0.62411 0.63121 0.63478 0.64159 0.65013 0.65734 0.66440 0.66676 0.67075 0.67810 0.68135 0.68562 0.68763 0.69894 0.70439 0.70511 0.70949 0.71412 0.71514 0.72090 0.72831 0.73714 0.74243 0.74553 0.74921 0.75383 0.75935 0.76700 0.77288 0.78070 0.78261 0.78683 0.79623 0.80340 0.81776 0.82076 0.83433 0.84149 0.85053 0.85870 0.85943 0.86663 0.87276 0.88730 0.89078 0.90551 0.92968 0.93495 0.95407 0.96354 0.96930 0.97323 0.98186 0.98747 1.00089 1.01525 1.01990 1.02929 1.03293 1.04507 1.05669 1.06571 1.07326 1.08616 1.09651 1.11687 1.12334 1.13162 1.14086 1.14665 1.15156 1.17005 1.17712 1.18445 1.19841 1.22228 1.22588 1.23935 1.25126 1.27496 1.28484 1.30351 1.30996 1.33554 1.35947 1.39277 1.42708 1.44243 1.44410 1.45980 1.47094 1.47341 1.47514 1.48378 1.49036 1.49558 1.50297 1.51480 1.52089 1.52654 1.53825 1.54888 1.55777 1.56508 1.57022 1.57134 1.57465 1.58970 1.59459 1.60192 1.60705 1.61767 1.63001 1.63758 1.64158 1.64691 1.65159 1.65824 1.66612 1.67248 1.67430 1.68178 1.68739 1.70350 1.71359 1.72053 1.73699 1.74909 1.76455 1.77083 1.77694 1.78189 1.78869 1.79076 1.79729 1.80610 1.81211 1.82468 1.83936 1.84426 1.86904 1.87252 1.88278 1.89430 1.90462 1.91289 1.92257 1.93396 1.94142 1.95268 1.95734 1.96251 1.96965 1.97412 1.98393 1.98854 2.00424 2.01259 2.04538 2.04878 2.06939 2.07256 2.07992 2.09369 2.09771 2.11257 2.12478 2.13770 2.16659 2.19042 2.19426 2.21521 2.24039 2.27106 2.28242 2.31037 2.32490 2.33277 2.36233 2.36402 2.37076 2.38797 2.39161 2.39925 2.42241 2.43455 2.45558 2.48661 2.49538 2.50897 2.51802 2.52009 2.53528 2.53761 2.54187 2.54577 2.55444 2.57214 2.58903 2.59604 2.60754 2.61194 2.61825 2.63570 2.63896 2.64741 2.66926 2.68106 2.69051 2.70777 2.70922 2.72278 2.73143 2.74174 2.75601 2.76187 2.76952 2.77815 2.78892 2.80854 2.81252 2.81998 2.83507 2.84853 2.85544 2.85931 2.86982 2.87251 2.88330 2.90130 2.90555 2.91654 2.93055 2.93690 2.94508 2.94679 2.95156 2.96567 2.97803 2.98404 3.00405 3.02701 3.04691 3.07961 3.09411 3.10740 3.11479 3.12911 3.17166 3.18410 3.19859 3.21396 3.25291 3.29612 3.36649 3.40026 3.41682 3.43444 3.46757 3.53237 3.55524 3.59013 3.63797 3.70367 3.78094 3.79183 3.79450 3.80551 3.81058 3.85180 3.85855 3.86091 3.86603 3.94986 3.96766 3.99842 4.03803 4.13920 4.15521 4.17035 4.17990 4.29514 4.30661 4.31212 4.84794 5.08662 5.09981 5.12084 5.14269 5.17840 5.21625 5.28064 5.46066 5.53783 7.31308 7.96691 13.99737 14.01746 14.12139 17.36579 17.48249 17.49774 23.64405 23.80827 23.82080 23.87406 23.96486 23.97154 23.97503 23.98107 23.98995 23.99708 24.07637 24.09881 24.19482 49.92975 49.93638 49.95036 163.42659 189.16000 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 S P O O O 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 H 0.126573 -0.253939 -0.073637 0.003200 -0.262377 -0.027345 0.005240 -0.842152 -0.487331 -0.478094 -0.599099 -0.387904 1.327531 -0.228692 -0.999607 -0.255830 -0.132020 -0.175986 0.212686 0.207463 0.257191 0.242634 0.168355 0.165415 0.170348 0.166842 0.169783 0.166748 0.183539 0.167578 0.164258 0.169816 0.165529 0.166771 0.167039 0.156872 0.157501 0.158247 0.156853 -0.00000 1.31163646e+00 -2.84559157e-01 -2.02669614e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3338 -0.7233 -5.1513 6.1785 -122.3711 -117.4775 -125.7350 8.3391 16.7580 -4.1435 -0.5099 4.3837 -3.8738 8.3391 16.7580 -4.1435 3.0699 24.3634 -32.0746 -7.0636 -1.6105 -37.4237 16.0181 -10.2873 3.8139 -4.3864 -3803.7745 -1740.7408 -1495.9488 154.2061 132.6075 33.8260 -11.8625 51.4064 -14.8424 -1034.6350 -884.8768 -563.5052 -42.9519 42.1339 19.3901 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1473.6673093 4.066E-9 3.587E-6 -0.3439217,3.9396577,-3.595736,5.1020896,-12.9217473,2.3246149 C01 [X(C13H21O3P1S1)] -1.29198 0.0976133 -2.0567257 0.000001190 0.000006908 -0.000001190 -0.000001056 -0.000000805 -0.000001202 0.000005237 0.000004501 -0.000003767 -0.000000577 0.000002306 0.000005260 0.000001675 0.000007275 -0.000000779 -0.000003780 -0.000002250 -0.000002963 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0307,.9136,2.1937;1.3514,-.1127,.9262;1.8698,1.026,-.0628;.5457,-1.0647,-.082;2.3705,-.8292,1.7517;2.7709,.7083,-1.2022;.0954,-2.4158,.3178;-.9502,1.9897,1.0185;1.9799,.9027,-2.4803;3.9692,1.6247,-1.0644;-1.3378,-2.5492,-.1556;1.0479,-3.4213,-.302;-1.9705,1.2687,.1866;-1.7508,1.0661,-1.1788;-3.1609,.8039,.7589;-2.7025,.4122,-1.9605;-4.1119,.1494,-.0199;-3.8845,-.049,-1.3835;3.0815,-.3352,-1.103;.1401,-2.4792,1.4086;-.233,2.5334,.406;-1.4248,2.6965,1.7021;1.6223,1.9335,-2.5549;2.621,.6961,-3.3422;1.1249,.2255,-2.514;4.6744,1.4357,-1.8787;4.4799,1.451,-.1146;3.6568,2.6718,-1.1114;-1.9689,-1.7841,.2987;-1.3928,-2.4484,-1.2425;-1.7258,-3.5334,.1221;2.0664,-3.2662,.0607;1.0416,-3.3276,-1.3919;.7374,-4.4365,-.0391;-.8298,1.4177,-1.629;-3.3402,.9544,1.8189;-2.5169,.2595,-3.0183;-5.0301,-.2059,.4353;-4.6242,-.5604,-1.9898; Gaussian 16 GINC-HAMILTON34 ALCAMI Optimization iprobenfos CONF275 octanol EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0307,.9136,2.1937;1.3514,-.1127,.9262;1.8698,1.026,-.0628;.5457,-1.0647,-.082;2.3705,-.8292,1.7517;2.7709,.7083,-1.2022;.0954,-2.4158,.3178;-.9502,1.9897,1.0185;1.9799,.9027,-2.4803;3.9692,1.6247,-1.0644;-1.3378,-2.5492,-.1556;1.0479,-3.4213,-.302;-1.9705,1.2687,.1866;-1.7508,1.0661,-1.1788;-3.1609,.8039,.7589;-2.7025,.4122,-1.9605;-4.1119,.1494,-.0199;-3.8845,-.049,-1.3835;3.0815,-.3352,-1.103;.1401,-2.4792,1.4086;-.233,2.5334,.406;-1.4248,2.6965,1.7021;1.6223,1.9335,-2.5549;2.621,.6961,-3.3422;1.1249,.2255,-2.514;4.6744,1.4357,-1.8787;4.4799,1.451,-.1146;3.6568,2.6718,-1.1114;-1.9689,-1.7841,.2987;-1.3928,-2.4484,-1.2425;-1.7258,-3.5334,.1221;2.0664,-3.2662,.0607;1.0416,-3.3276,-1.3919;.7374,-4.4365,-.0391;-.8298,1.4177,-1.629;-3.3402,.9544,1.8189;-2.5169,.2595,-3.0183;-5.0301,-.2059,.4353;-4.6242,-.5604,-1.9898; Optimization iprobenfos CONF275 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 0 1 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.0986 1.8711 1.5949 1.6037 1.4944 1.4871 1.4792 1.5156 1.5148 1.0933 1.5153 1.5173 1.0935 1.5011 1.0886 1.0918 1.0936 1.0939 1.0913 1.0937 1.0922 1.0937 1.0909 1.093 1.0937 1.0921 1.094 1.0938 1.3976 1.4002 1.3944 1.0838 1.3926 1.0856 1.3938 1.0847 1.3966 1.0847 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 103.4077 103.2891 110.721 109.2722 101.3777 117.5971 113.9049 121.3013 121.683 107.6041 106.2864 107.854 114.3284 110.3158 110.1498 106.4956 107.6844 108.0658 114.0661 110.1907 110.0823 115.351 107.1734 101.9423 112.0789 111.2529 108.3813 110.4348 109.5351 110.8199 108.4102 109.0639 108.5192 109.7435 110.6548 110.4452 108.5732 108.5164 108.8541 110.8146 110.4973 109.6025 108.6811 108.6735 108.5164 110.8327 110.2771 109.7986 108.9095 108.4673 108.4994 120.2791 120.7169 118.9995 120.555 119.4985 119.9459 120.5312 119.5731 119.8956 120.1212 119.7317 120.1463 120.1042 119.8249 120.0709 119.6887 120.1982 120.113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 43.8205 -64.0021 169.7534 74.0807 -51.4942 -165.2426 -175.694 -60.9624 63.8991 -83.22 167.7047 40.3989 110.692 -126.4213 -8.3129 134.7779 -102.4835 16.404 59.5373 178.8654 -61.4326 -58.26 61.0681 -179.23 176.9543 -63.7176 55.9843 179.8878 60.0892 -60.5153 -61.5652 178.6362 58.0317 63.3084 -56.4903 -177.0947 -59.65 60.8766 -179.5832 -178.285 -57.7584 61.7818 57.3183 177.8449 -62.6149 60.987 -59.6925 -179.1983 178.9431 58.2636 -61.2422 -56.6022 -177.2817 63.2125 -107.2809 73.4946 15.7278 -163.4968 137.2541 -41.9704 -179.1718 1.0993 0.066 -179.6629 179.2384 -0.8957 0.0041 179.87 -0.1326 -179.8199 179.5951 -0.0922 -0.0078 -179.9888 -179.8733 0.1457 0.1278 -179.8099 179.8137 -0.1239 -0.058 179.8796 179.9228 -0.1395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00171 0.00246 0.00258 0.00303 0.00335 0.00355 0.00377 0.00630 0.01076 0.01446 0.01714 0.01737 0.01921 0.02119 0.02359 0.02460 0.02640 0.02888 0.02923 0.03566 0.03694 0.03859 0.04318 0.04354 0.04373 0.04401 0.04430 0.04437 0.04554 0.04560 0.05124 0.05855 0.05915 0.06227 0.06879 0.06921 0.08879 0.10507 0.10768 0.11379 0.11850 0.11942 0.12134 0.12146 0.12241 0.12350 0.12396 0.12487 0.12556 0.12583 0.12596 0.12767 0.13025 0.13490 0.13599 0.14161 0.14612 0.14700 0.14759 0.14912 0.15354 0.16744 0.16868 0.18361 0.18665 0.18949 0.19150 0.19251 0.19358 0.19363 0.19948 0.21604 0.25201 0.26422 0.28467 0.29272 0.29364 0.30034 0.31259 0.31758 0.31838 0.33297 0.33306 0.33442 0.33480 0.33541 0.33567 0.33676 0.33709 0.33803 0.33891 0.33909 0.34271 0.34320 0.34562 0.34589 0.34720 0.35248 0.35348 0.35490 0.35497 0.35675 0.36279 0.38087 0.40808 0.41325 0.46039 0.46142 0.50240 0.56830 0.62561 Angle between quadratic step and forces= 74.26 degrees. 1 2 0.00011007 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.96573 3.53594 3.01384 3.03061 2.82393 2.81016 2.79524 2.86407 2.86253 2.06597 2.86345 2.86732 2.06650 2.83658 2.05721 2.06325 2.06668 2.06709 2.06223 2.06671 2.06404 2.06688 2.06142 2.06542 2.06681 2.06386 2.06737 2.06693 2.64115 2.64603 2.63510 2.04807 2.63155 2.05147 2.63390 2.04982 2.63927 2.04974 2.04955 1.80481 1.80273 1.93245 1.90716 1.76937 2.05246 1.98802 2.11711 2.12377 1.87805 1.85505 1.88241 1.99541 1.92537 1.92248 1.85870 1.87945 1.88610 1.99083 1.92319 1.92130 2.01325 1.87053 1.77923 1.95615 1.94173 1.89161 1.92745 1.91175 1.93417 1.89212 1.90352 1.89402 1.91539 1.93129 1.92763 1.89496 1.89397 1.89986 1.93408 1.92854 1.91292 1.89684 1.89671 1.89397 1.93439 1.92470 1.91635 1.90083 1.89311 1.89367 2.09927 2.10691 2.07693 2.10408 2.08564 2.09345 2.10367 2.08694 2.09257 2.09651 2.08971 2.09695 2.09621 2.09134 2.09563 2.08896 2.09785 2.09637 0.76481 -1.11705 2.96276 1.29295 -0.89874 -2.88403 -3.06644 -1.06400 1.11525 -1.45246 2.92700 0.70509 1.93194 -2.20647 -0.14509 2.35232 -1.78867 0.28630 1.03912 3.12179 -1.07220 -1.01683 1.06584 -3.12815 3.08843 -1.11208 0.97711 3.13963 1.04875 -1.05619 -1.07452 3.11779 1.01284 1.10494 -0.98594 -3.09089 -1.04109 1.06250 -3.13432 -3.11166 -1.00807 1.07830 1.00039 3.10398 -1.09284 1.06442 -1.04183 -3.12760 3.12315 1.01689 -1.06888 -0.98789 -3.09415 1.10327 -1.87240 1.28272 0.27450 -2.85356 2.39554 -0.73252 -3.12714 0.01919 0.00115 -3.13571 3.12830 -0.01563 0.00007 3.13932 -0.00231 -3.13845 3.13453 -0.00161 -0.00014 -3.14140 -3.13938 0.00254 0.00223 -3.13827 3.13834 -0.00216 -0.00101 3.13949 3.14025 -0.00243 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00001 -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 0.00006 0.00005 0.00004 0.00003 0.00003 0.00003 0.00017 0.00017 0.00018 -0.00007 -0.00008 -0.00006 -0.00009 -0.00009 -0.00010 0.00004 0.00004 0.00005 0.00003 0.00001 0.00002 0.00003 0.00002 0.00002 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00010 -0.00007 -0.00010 -0.00006 -0.00009 -0.00005 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 3.96574 3.53595 3.01386 3.03060 2.82393 2.81015 2.79524 2.86407 2.86253 2.06597 2.86345 2.86732 2.06650 2.83658 2.05721 2.06325 2.06668 2.06708 2.06223 2.06671 2.06404 2.06688 2.06142 2.06542 2.06681 2.06386 2.06737 2.06694 2.64115 2.64603 2.63510 2.04807 2.63155 2.05147 2.63390 2.04982 2.63927 2.04974 2.04955 1.80481 1.80274 1.93244 1.90717 1.76938 2.05243 1.98803 2.11709 2.12380 1.87807 1.85504 1.88241 1.99540 1.92537 1.92247 1.85869 1.87946 1.88610 1.99083 1.92318 1.92130 2.01326 1.87052 1.77921 1.95615 1.94173 1.89162 1.92745 1.91174 1.93418 1.89211 1.90353 1.89402 1.91539 1.93129 1.92763 1.89496 1.89397 1.89986 1.93408 1.92853 1.91293 1.89684 1.89672 1.89397 1.93439 1.92470 1.91635 1.90082 1.89311 1.89367 2.09927 2.10691 2.07693 2.10408 2.08564 2.09345 2.10367 2.08694 2.09257 2.09651 2.08971 2.09695 2.09621 2.09134 2.09563 2.08896 2.09785 2.09637 0.76487 -1.11699 2.96279 1.29299 -0.89872 -2.88400 -3.06627 -1.06383 1.11543 -1.45254 2.92692 0.70503 1.93185 -2.20656 -0.14519 2.35235 -1.78863 0.28635 1.03915 3.12180 -1.07218 -1.01680 1.06585 -3.12813 3.08848 -1.11205 0.97714 3.13966 1.04878 -1.05616 -1.07447 3.11783 1.01289 1.10497 -0.98591 -3.09086 -1.04109 1.06248 -3.13434 -3.11168 -1.00811 1.07826 1.00038 3.10395 -1.09287 1.06441 -1.04184 -3.12761 3.12313 1.01688 -1.06889 -0.98792 -3.09416 1.10325 -1.87251 1.28266 0.27440 -2.85362 2.39545 -0.73257 -3.12711 0.01920 0.00115 -3.13573 3.12827 -0.01566 0.00008 3.13933 -0.00231 -3.13845 3.13454 -0.00160 -0.00014 -3.14140 -3.13939 0.00254 0.00223 -3.13828 3.13834 -0.00216 -0.00101 3.13950 3.14024 -0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000352 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.258878e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.0986 1.8711 1.5949 1.6037 1.4944 1.4871 1.4792 1.5156 1.5148 1.0933 1.5153 1.5173 1.0935 1.5011 1.0886 1.0918 1.0936 1.0939 1.0913 1.0937 1.0922 1.0937 1.0909 1.093 1.0937 1.0921 1.094 1.0938 1.3976 1.4002 1.3944 1.0838 1.3926 1.0856 1.3938 1.0847 1.3966 1.0847 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 103.4077 103.2891 110.721 109.2722 101.3777 117.5971 113.9049 121.3013 121.683 107.6041 106.2864 107.854 114.3284 110.3158 110.1498 106.4956 107.6844 108.0658 114.0661 110.1907 110.0823 115.351 107.1734 101.9423 112.0789 111.2529 108.3813 110.4348 109.5351 110.8199 108.4102 109.0639 108.5192 109.7435 110.6548 110.4452 108.5732 108.5164 108.8541 110.8146 110.4973 109.6025 108.6811 108.6735 108.5164 110.8327 110.2771 109.7986 108.9095 108.4673 108.4994 120.2791 120.7169 118.9995 120.555 119.4985 119.9459 120.5312 119.5731 119.8956 120.1212 119.7317 120.1463 120.1042 119.8249 120.0709 119.6887 120.1982 120.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 43.8205 -64.0021 169.7534 74.0807 -51.4942 -165.2426 -175.694 -60.9624 63.8991 -83.22 167.7047 40.3989 110.692 -126.4213 -8.3129 134.7779 -102.4835 16.404 59.5373 178.8654 -61.4326 -58.26 61.0681 -179.23 176.9543 -63.7176 55.9843 179.8878 60.0892 -60.5153 -61.5652 178.6362 58.0317 63.3084 -56.4903 -177.0947 -59.65 60.8766 -179.5832 -178.285 -57.7584 61.7818 57.3183 177.8449 -62.6149 60.987 -59.6925 -179.1983 178.9431 58.2636 -61.2422 -56.6022 -177.2817 63.2125 -107.2809 73.4946 15.7278 -163.4968 137.2541 -41.9704 -179.1718 1.0993 0.066 -179.6629 179.2384 -0.8957 0.0041 179.87 -0.1326 -179.8199 179.5951 -0.0922 -0.0078 -179.9888 -179.8733 0.1457 0.1278 -179.8099 179.8137 -0.1239 -0.058 179.8796 179.9228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1767.5253540296 39 39 39 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 -0.0462573043 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.098576 0.000000 2.913119 1.594856 0.000000 3.059012 1.603730 2.474807 0.000000 2.950807 1.494360 2.642877 2.597561 0.000000 4.368401 2.686875 1.487074 3.057772 3.354035 0.000000 3.822002 2.692909 3.890904 1.479175 3.122311 4.385035 0.000000 1.871139 3.118692 3.170152 3.574724 4.417083 4.518882 4.581813 0.000000 5.064111 3.609767 2.423159 3.417515 4.589267 1.515598 4.732108 4.691320 0.000000 5.160690 3.719418 2.401957 4.462979 4.062989 1.514786 5.765578 5.354641 2.546215 0.000000 4.402556 3.786645 4.804106 2.399342 4.510767 5.346828 1.515273 4.704347 5.322339 6.812616 0.000000 5.104280 3.542169 4.528913 2.419460 3.561625 4.564257 1.517320 5.917338 4.930553 5.880200 2.544300 0.000000 2.856478 3.673006 3.856018 3.442207 5.069040 4.972352 4.226248 1.501054 4.780366 6.080476 3.885119 5.598716 0.000000 3.817088 3.929953 3.788881 3.319258 5.400413 4.535959 4.215665 2.514391 3.954616 5.748381 3.779943 5.360775 1.397639 0.000000 3.500954 4.607507 5.102141 4.235311 5.852209 6.248327 4.600486 2.522097 6.076986 7.405167 3.924679 6.057316 1.400220 2.410711 0.000000 4.997895 5.004337 4.988382 4.032545 6.407537 5.533670 4.584422 3.799209 4.736647 6.839959 3.726988 5.613552 2.424739 1.394433 2.785453 0.000000 4.758618 5.550807 6.045687 4.813657 6.790917 7.005965 4.939187 3.802843 6.612945 8.280801 3.872504 6.281105 2.425067 2.785322 1.392558 2.412797 0.000000 5.389915 5.723092 6.000943 4.727858 7.040058 6.700826 4.933168 4.305381 6.041498 8.036385 3.774222 6.072113 2.804400 2.416155 2.416786 1.393801 1.396643 0.000000 4.662091 2.675920 2.098454 2.829262 2.983086 1.093265 3.906910 5.114759 2.154723 2.151919 5.032850 3.781630 5.455155 5.031973 6.612992 5.894811 7.290592 6.977503 0.000000 3.484123 2.701851 4.176483 2.094522 2.795432 4.888490 1.093542 4.616511 5.472224 6.133453 2.153070 2.153502 4.471588 4.779011 4.700767 5.271781 5.198963 5.468021 4.422257 0.000000 2.426761 3.127821 2.629371 3.713685 4.460522 3.865375 4.960906 1.088629 3.985835 4.543848 5.231585 6.131921 2.160261 2.639782 3.418851 4.024763 4.572855 4.817128 4.635986 5.125507 0.000000 2.353452 4.025048 4.093795 4.605742 5.180432 5.476493 5.510258 1.091827 5.683482 6.156099 5.565628 6.896196 2.152533 3.326272 2.736038 4.501747 4.083355 4.807194 6.112830 5.415049 1.768282 0.000000 5.111047 4.047122 2.663784 4.032879 5.171011 2.156503 5.431448 4.403455 1.093641 2.797315 5.883405 5.837782 4.567968 3.744923 5.927624 4.622983 6.518510 5.968877 3.063430 6.113800 3.545324 5.290508 0.000000 6.115752 4.526089 3.380503 4.246893 5.323235 2.145291 5.427510 5.782912 1.093854 2.805037 6.029821 5.354481 5.819076 4.891805 7.089445 5.507174 7.527811 6.834645 2.507934 6.229537 5.056654 6.768638 1.774313 0.000000 4.881901 3.464270 2.684116 2.813332 4.567284 2.159555 4.006903 4.460617 1.091286 3.485617 4.396135 4.265902 4.238258 3.280093 5.423471 3.871680 5.800857 5.142641 2.476663 4.865372 3.961949 5.512024 1.779491 1.773618 0.000000 6.198465 4.616014 3.366234 5.150356 4.859809 2.147077 6.373811 6.351109 2.811786 1.093658 7.415883 6.263200 6.960475 6.473783 8.291429 7.448013 9.072405 8.700792 2.505047 6.833180 5.523354 7.184133 3.165468 2.627784 3.803614 0.000000 5.041081 3.649096 2.645002 4.669833 3.623831 2.157496 5.861932 5.573128 3.485200 1.092242 7.060361 5.962576 6.460014 6.332622 7.717719 7.488198 8.690313 8.592003 2.474456 6.049790 4.863535 6.302127 3.788601 3.800316 4.302920 1.774834 0.000000 5.211883 4.149754 2.646091 4.969918 4.702033 2.155999 6.372559 5.121140 2.795599 1.093746 7.288262 6.677342 5.943088 5.641389 7.312196 6.802034 8.240550 8.021701 3.061582 6.726820 4.177595 5.808534 2.601514 3.154756 3.789793 1.775423 1.778030 0.000000 3.855730 3.769840 4.771019 2.643046 4.674685 5.561524 2.158877 3.974661 5.525804 6.981310 1.090856 3.484526 3.054910 3.217773 2.886243 3.235144 2.903845 3.083853 5.437852 2.482505 4.654694 4.726702 5.904304 6.361933 4.639068 7.696834 7.226556 7.313810 0.000000 5.013629 4.205916 4.909994 2.649415 5.074347 5.225272 2.156500 5.000538 4.913001 6.735969 1.092973 2.790725 4.024069 3.533274 4.208204 3.227091 3.954308 3.462028 4.950212 3.062524 5.374182 5.928076 5.478620 5.514304 3.886556 7.232038 7.139055 7.192540 1.774353 0.000000 5.210758 4.670847 5.809512 3.360921 5.171779 6.321884 2.145753 5.648895 6.339044 7.774732 1.093710 2.808179 4.808770 4.779946 4.612665 4.567155 4.390448 4.366672 5.902471 2.499619 6.254235 6.434172 6.947201 6.984585 5.404110 8.346109 7.963068 8.306518 1.774869 1.774838 0.000000 5.115063 3.347312 4.298472 2.679353 2.981718 4.229370 2.161882 6.135263 4.882967 5.367212 3.485540 1.092147 6.072691 5.905539 6.661588 6.352776 7.059945 6.917258 3.312860 2.479233 6.248342 7.101812 5.837421 5.252326 4.439274 5.715832 5.301641 6.258015 4.305357 3.785868 3.802056 0.000000 5.644973 3.975577 4.626726 2.661253 4.229656 4.394897 2.156306 6.168557 4.467706 5.762232 2.792083 1.094003 5.717543 5.210286 6.273387 5.322341 6.366276 5.917357 3.633047 3.061904 6.261687 7.207324 5.419344 4.742197 3.726978 6.010280 6.023980 6.550635 3.781936 2.592567 3.161145 1.778776 0.000000 5.840227 4.472608 5.578760 3.377525 4.345854 5.653101 2.150085 6.727807 6.000912 6.945099 2.807465 1.093774 6.319317 6.145639 6.579899 6.247813 6.674284 6.513050 4.842274 2.506729 7.051273 7.654211 6.905839 6.387717 5.292453 7.305322 6.976752 7.758962 3.804357 3.152542 2.628482 1.773672 1.775537 0.000000 3.950644 3.691822 3.145538 3.232347 5.169107 3.694737 4.397957 2.711308 2.980687 4.836578 4.262125 5.357486 2.149355 1.083792 3.393052 2.151244 3.869104 3.397400 4.318338 5.035250 2.396353 3.617444 2.671413 3.919634 2.454665 5.509911 5.521552 4.687280 3.907075 3.925991 5.327520 5.760356 5.106476 6.265490 0.000000 3.391903 4.893580 5.539830 4.773994 5.983105 6.821584 5.041355 2.724878 6.840293 7.886110 4.492615 6.549818 2.153958 3.394823 1.085593 3.871044 2.150513 3.399807 7.172124 4.906173 3.760935 2.591830 6.687026 7.889203 6.264396 8.839584 8.070891 7.777844 3.419237 4.974310 5.062176 7.080647 6.916991 7.010065 4.290127 0.000000 5.838014 5.537320 5.344680 4.444697 6.915502 5.609022 5.011101 4.663062 4.574345 6.910224 4.180252 5.799520 3.404120 2.149732 3.870156 1.084720 3.398029 2.153571 5.946785 5.844444 4.702442 5.423477 4.488917 5.166559 3.676665 7.375425 7.668501 6.897109 3.934349 3.427825 4.987365 6.551084 5.308004 6.443522 2.473400 4.955746 0.000000 5.473235 6.401052 7.026640 5.665266 7.542509 8.023305 5.582894 4.669758 7.672675 9.305253 4.412880 6.915521 3.405479 3.869993 2.149003 3.397035 1.084677 2.155293 8.257194 5.731171 5.524217 4.798648 7.600890 8.580326 6.838724 10.110722 9.668886 9.280937 3.446834 4.590628 4.699864 7.737270 7.067446 7.168492 4.953774 2.473107 4.296531 0.000000 6.429742 6.664195 6.957122 5.533725 7.936978 7.544397 5.571549 5.389954 6.781996 8.915015 4.256757 6.573100 3.888973 3.399935 3.399669 2.154000 2.155655 1.084575 7.759809 6.158662 5.881711 5.871470 6.749680 7.476638 5.826137 9.511065 9.510307 8.932730 3.712842 3.816366 4.658215 7.502572 6.333641 6.897515 4.294218 4.295297 2.484093 2.484283 0.000000 C13H21O3PS 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0682,-.7244,2.2462;-1.3502,.2318,.8875;-1.8847,-.9672,-.0182;-.5111,1.085,-.1802;-2.3608,1.0326,1.6428;-2.7656,-.7172,-1.1899;-.0331,2.452,.1209;.8995,-1.9097,1.1692;-1.9655,-1.0271,-2.4393;-3.9868,-1.5926,-.9978;1.408,2.5159,-.343;-.9545,3.4286,-.5858;1.9457,-1.2782,.2977;1.7458,-1.1758,-1.0818;3.1405,-.7982,.8479;2.7213,-.6057,-1.8991;4.1153,-.2273,.0336;3.9076,-.1289,-1.344;-3.0523,.3377,-1.1747;-.0881,2.5998,1.203;.1762,-2.4821,.591;1.3496,-2.5727,1.9108;-1.6319,-2.0685,-2.4305;-2.592,-.8725,-3.3225;-1.0943,-.3742,-2.5138;-4.6784,-1.4504,-1.833;-4.5035,-1.3349,-.0706;-3.699,-2.6471,-.9607;2.0156,1.7735,.1763;1.4724,2.3308,-1.4183;1.8163,3.5092,-.1364;-1.9802,3.3252,-.2254;-.9385,3.2516,-1.6653;-.6227,4.4537,-.3973;.8217,-1.5396,-1.5156;3.3046,-.8711,1.9185;2.5509,-.5303,-2.9677;5.0367,.1406,.4719;4.6658,.3175,-1.9781; 0.4594641 0.2641182 0.2504150 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= 538 RedAO= T EigKep= 1.54D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66730929143 -1473.66730929 1 1.469342532366e+03 -7.005380308776e+03 2.294893341039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12050 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= 840000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 2.02D+02 5.95D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 3.17D+01 9.54D-01. 117 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 2.93D-01 5.30D-02. 117 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 1.19D-03 3.04D-03. 117 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 2.85D-06 1.15D-04. 96 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 4.35D-09 5.03D-06. 25 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 5.72D-12 2.83D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 6.52D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 709 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.339 11.563 243.772 -5.253 -7.943 283.958 316.519 12.433 264.922 -2.108 -8.359 323.943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64350.900S 2024-09-21T07:33:38.000 -88.86006 -77.18917 -19.15534 -19.15249 -19.09684 -10.24002 -10.23619 -10.21226 -10.18912 -10.17672 -10.17621 -10.17591 -10.17544 -10.17511 -10.15908 -10.15887 -10.15714 -10.15474 -7.94678 -6.67057 -5.91045 -5.90681 -5.90079 -4.83293 -4.83235 -4.83109 -1.08566 -1.03564 -0.97929 -0.86670 -0.80997 -0.79384 -0.78472 -0.75063 -0.74459 -0.69427 -0.69143 -0.67257 -0.62802 -0.61072 -0.60163 -0.58789 -0.55908 -0.53394 -0.51743 -0.48735 -0.47168 -0.46320 -0.45990 -0.45804 -0.44769 -0.43925 -0.42693 -0.42471 -0.42222 -0.41185 -0.40767 -0.39783 -0.39116 -0.39046 -0.38742 -0.38207 -0.36913 -0.36649 -0.36457 -0.35395 -0.34704 -0.34205 -0.33892 -0.33581 -0.33204 -0.31060 -0.30613 -0.30221 -0.26625 -0.25935 -0.24960 -0.03170 -0.01825 -0.00561 0.00447 0.01044 0.01643 0.02312 0.02610 0.03232 0.03566 0.03734 0.04362 0.05074 0.05152 0.05475 0.05568 0.06157 0.06379 0.06695 0.07043 0.07396 0.07623 0.07852 0.08258 0.08833 0.08907 0.09566 0.09938 0.10180 0.10314 0.10949 0.11255 0.11351 0.11693 0.11981 0.12527 0.12615 0.13080 0.13687 0.13751 0.14188 0.14667 0.14766 0.15132 0.15259 0.15321 0.15965 0.16827 0.17132 0.17363 0.17545 0.17700 0.17771 0.18194 0.18591 0.18807 0.19170 0.19381 0.20034 0.20382 0.20450 0.20908 0.21092 0.21424 0.21464 0.22159 0.22382 0.22456 0.22900 0.23332 0.23605 0.23797 0.24181 0.24452 0.24576 0.24934 0.25040 0.25266 0.25915 0.26039 0.26721 0.26864 0.27257 0.27337 0.27712 0.27959 0.28264 0.29239 0.29790 0.30012 0.30557 0.30885 0.31046 0.31777 0.32179 0.32518 0.32961 0.33218 0.33595 0.34087 0.34750 0.35018 0.35447 0.35755 0.36351 0.36962 0.37531 0.37775 0.38239 0.39292 0.39863 0.40676 0.40993 0.41715 0.42352 0.43546 0.45074 0.45513 0.46446 0.47728 0.48055 0.48730 0.49445 0.49946 0.51378 0.52221 0.52730 0.53552 0.54608 0.54906 0.55133 0.55948 0.56189 0.57181 0.57397 0.57750 0.58546 0.59152 0.59993 0.60965 0.61801 0.62411 0.63121 0.63478 0.64159 0.65013 0.65734 0.66440 0.66676 0.67075 0.67810 0.68135 0.68562 0.68763 0.69894 0.70439 0.70511 0.70949 0.71412 0.71514 0.72090 0.72831 0.73714 0.74243 0.74553 0.74921 0.75383 0.75935 0.76700 0.77288 0.78070 0.78261 0.78683 0.79623 0.80340 0.81776 0.82076 0.83433 0.84149 0.85053 0.85870 0.85943 0.86663 0.87276 0.88730 0.89078 0.90551 0.92968 0.93495 0.95407 0.96354 0.96930 0.97323 0.98186 0.98747 1.00089 1.01525 1.01990 1.02929 1.03293 1.04507 1.05669 1.06571 1.07326 1.08616 1.09651 1.11687 1.12334 1.13162 1.14086 1.14665 1.15156 1.17005 1.17712 1.18445 1.19841 1.22228 1.22588 1.23935 1.25126 1.27496 1.28484 1.30351 1.30996 1.33554 1.35947 1.39277 1.42708 1.44243 1.44410 1.45980 1.47094 1.47341 1.47514 1.48378 1.49036 1.49558 1.50297 1.51480 1.52089 1.52654 1.53825 1.54888 1.55777 1.56508 1.57022 1.57134 1.57465 1.58970 1.59459 1.60192 1.60705 1.61767 1.63001 1.63758 1.64158 1.64691 1.65159 1.65824 1.66612 1.67248 1.67430 1.68178 1.68739 1.70350 1.71359 1.72053 1.73699 1.74909 1.76455 1.77083 1.77694 1.78189 1.78869 1.79076 1.79729 1.80610 1.81211 1.82468 1.83936 1.84426 1.86904 1.87252 1.88278 1.89430 1.90462 1.91289 1.92257 1.93396 1.94142 1.95268 1.95734 1.96251 1.96965 1.97412 1.98393 1.98854 2.00424 2.01259 2.04538 2.04878 2.06939 2.07256 2.07992 2.09369 2.09771 2.11257 2.12478 2.13770 2.16659 2.19042 2.19426 2.21521 2.24039 2.27106 2.28242 2.31037 2.32490 2.33277 2.36233 2.36402 2.37076 2.38797 2.39161 2.39925 2.42241 2.43455 2.45558 2.48661 2.49538 2.50897 2.51802 2.52009 2.53528 2.53761 2.54187 2.54577 2.55444 2.57214 2.58903 2.59604 2.60754 2.61194 2.61825 2.63570 2.63896 2.64741 2.66926 2.68106 2.69051 2.70777 2.70922 2.72278 2.73143 2.74174 2.75601 2.76187 2.76952 2.77815 2.78892 2.80854 2.81252 2.81998 2.83507 2.84853 2.85544 2.85931 2.86982 2.87251 2.88330 2.90130 2.90555 2.91654 2.93055 2.93690 2.94508 2.94679 2.95156 2.96567 2.97803 2.98404 3.00405 3.02701 3.04691 3.07961 3.09411 3.10740 3.11479 3.12911 3.17166 3.18410 3.19859 3.21396 3.25291 3.29612 3.36649 3.40026 3.41682 3.43444 3.46757 3.53237 3.55524 3.59013 3.63797 3.70367 3.78094 3.79183 3.79450 3.80551 3.81058 3.85180 3.85855 3.86091 3.86603 3.94986 3.96766 3.99842 4.03803 4.13920 4.15521 4.17035 4.17990 4.29514 4.30661 4.31212 4.84794 5.08662 5.09981 5.12084 5.14269 5.17840 5.21625 5.28064 5.46066 5.53783 7.31308 7.96691 13.99737 14.01746 14.12139 17.36579 17.48249 17.49774 23.64405 23.80827 23.82080 23.87406 23.96486 23.97154 23.97503 23.98107 23.98995 23.99708 24.07637 24.09881 24.19482 49.92975 49.93638 49.95036 163.42659 189.16000 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 S P O O O 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 H 0.126573 -0.253939 -0.073637 0.003200 -0.262377 -0.027345 0.005240 -0.842152 -0.487331 -0.478094 -0.599099 -0.387904 1.327531 -0.228692 -0.999607 -0.255830 -0.132020 -0.175985 0.212686 0.207463 0.257191 0.242634 0.168355 0.165415 0.170348 0.166842 0.169783 0.166748 0.183539 0.167578 0.164258 0.169816 0.165529 0.166771 0.167039 0.156872 0.157500 0.158247 0.156853 -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 S P O O O C C C C C C C C C C C C C 0.126573 -0.253939 -0.073637 0.003200 -0.262377 0.185341 0.212702 -0.342327 0.016786 0.025280 -0.083724 0.114213 1.327531 -0.061653 -0.842734 -0.098330 0.026227 -0.019133 0.00000 1.31163652e+00 -2.84559280e-01 -2.02669634e+00 3.02339025e+02 1.15632831e+01 2.43772260e+02 -5.25343094e+00 -7.94286773e+00 2.83958221e+02 -10.2350 -8.6806 0.0014 0.0016 0.0023 10.4136 28.1720 32.8913 35.2775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6273 32.8015 35.2043 39.9332 60.5591 68.2726 73.8918 82.8887 119.9283 133.1318 150.1907 213.1700 223.1883 237.9332 238.7028 255.4809 271.1117 279.0352 314.8493 325.9662 350.1849 370.0550 387.9363 398.3996 413.1462 436.5331 450.7437 473.3554 480.2408 507.4037 568.3112 582.0930 631.9881 646.9493 710.0740 730.7854 759.6403 778.0207 821.9572 860.2788 888.0657 894.0502 901.8534 930.3632 940.6075 946.9800 947.8201 955.2025 956.7080 961.8960 994.4130 1010.2257 1015.7075 1048.0233 1100.8660 1111.2757 1119.5999 1160.0453 1160.8529 1178.8512 1184.9792 1193.3369 1199.3627 1199.6116 1201.4707 1227.6722 1282.5538 1339.7158 1358.2052 1360.3142 1360.9551 1384.4186 1386.8001 1406.0080 1407.1263 1415.1445 1417.2954 1466.9129 1468.8193 1470.9031 1473.8897 1474.7960 1478.1773 1479.8752 1480.9845 1493.4503 1494.7547 1522.5074 1620.8967 1639.7971 3028.0089 3028.5180 3032.9295 3035.7430 3053.4552 3059.3203 3073.5290 3094.7978 3095.2585 3103.4485 3104.0507 3108.6399 3109.4743 3116.2532 3123.5259 3136.9147 3157.2055 3164.2717 3174.1262 3184.6498 3192.5993 4.0507 2.9001 2.8596 3.8334 4.4378 3.8024 3.9113 4.3086 5.5775 4.8929 5.5035 4.8846 4.5744 1.0298 1.0211 2.7325 1.2321 1.3172 3.5111 5.2288 2.1002 2.9142 3.3686 4.1254 2.8578 2.9019 3.6884 3.9130 3.7955 4.1422 6.2204 8.0289 6.1546 4.6938 1.7034 3.7906 3.7282 2.0375 4.4415 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1473.6673093 3.481E-9 3.587E-6 0.323119 0.3438733 -1473.323436 -1473.3224918 -1473.3954922 -0.3439233,3.9396589,-3.5957356,5.102088,-12.9217473,2.3246151 C01 [X(C13H21O3P1S1)] -1.2919801 0.0976134 -2.0567259 -0.7814121 0.170303 -0.007214 0.3187035 -0.4832009 -0.0275866 0.0082548 -0.2429459 -0.3735316 3.1830491 -0.0451596 -0.0596528 -0.0714759 3.0944018 -0.3546151 -0.4974606 0.5381208 2.7337057 -1.4942382 -0.263021 0.7497576 -0.2839854 -1.064481 0.3752598 1.0485302 0.3739191 -1.8716853 -1.1389288 -0.6382069 -0.1917675 -0.4314315 -2.1378148 -0.2912627 -0.0779288 -0.4928257 -0.9948615 -1.5637697 0.3145475 -0.3107897 0.4017041 -1.1911686 0.265928 -0.2037071 0.055718 -1.1111462 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0307,.9136,2.1937;1.3514,-.1127,.9262;1.8698,1.026,-.0628;.5457,-1.0647,-.082;2.3705,-.8292,1.7517;2.7709,.7083,-1.2022;.0954,-2.4158,.3178;-.9502,1.9897,1.0185;1.9799,.9027,-2.4803;3.9692,1.6247,-1.0644;-1.3378,-2.5492,-.1556;1.0479,-3.4213,-.302;-1.9705,1.2687,.1866;-1.7508,1.0661,-1.1788;-3.1609,.8039,.7589;-2.7025,.4122,-1.9605;-4.1119,.1494,-.0199;-3.8845,-.049,-1.3835;3.0815,-.3352,-1.103;.1401,-2.4792,1.4086;-.233,2.5334,.406;-1.4248,2.6965,1.7021;1.6223,1.9335,-2.5549;2.621,.6961,-3.3422;1.1249,.2255,-2.514;4.6744,1.4357,-1.8787;4.4799,1.451,-.1146;3.6568,2.6718,-1.1114;-1.9689,-1.7841,.2987;-1.3928,-2.4484,-1.2425;-1.7258,-3.5334,.1221;2.0664,-3.2662,.0607;1.0416,-3.3276,-1.3919;.7374,-4.4365,-.0391;-.8298,1.4177,-1.629;-3.3402,.9544,1.8189;-2.5169,.2595,-3.0183;-5.0301,-.2059,.4353;-4.6242,-.5604,-1.9898; Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0307,.9136,2.1937;1.3514,-.1127,.9262;1.8698,1.026,-.0628;.5457,-1.0647,-.082;2.3705,-.8292,1.7517;2.7709,.7083,-1.2022;.0954,-2.4158,.3178;-.9502,1.9897,1.0185;1.9799,.9027,-2.4803;3.9692,1.6247,-1.0644;-1.3378,-2.5492,-.1556;1.0479,-3.4213,-.302;-1.9705,1.2687,.1866;-1.7508,1.0661,-1.1788;-3.1609,.8039,.7589;-2.7025,.4122,-1.9605;-4.1119,.1494,-.0199;-3.8845,-.049,-1.3835;3.0815,-.3352,-1.103;.1401,-2.4792,1.4086;-.233,2.5334,.406;-1.4248,2.6965,1.7021;1.6223,1.9335,-2.5549;2.621,.6961,-3.3422;1.1249,.2255,-2.514;4.6744,1.4357,-1.8787;4.4799,1.451,-.1146;3.6568,2.6718,-1.1114;-1.9689,-1.7841,.2987;-1.3928,-2.4484,-1.2425;-1.7258,-3.5334,.1221;2.0664,-3.2662,.0607;1.0416,-3.3276,-1.3919;.7374,-4.4365,-.0391;-.8298,1.4177,-1.629;-3.3402,.9544,1.8189;-2.5169,.2595,-3.0183;-5.0301,-.2059,.4353;-4.6242,-.5604,-1.9898; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction iprobenfos CONF275 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 0 1 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1767.5253540296 39 39 39 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 -0.0462573043 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.098576 0.000000 2.913119 1.594856 0.000000 3.059012 1.603730 2.474807 0.000000 2.950807 1.494360 2.642877 2.597561 0.000000 4.368401 2.686875 1.487074 3.057772 3.354035 0.000000 3.822002 2.692909 3.890904 1.479175 3.122311 4.385035 0.000000 1.871139 3.118692 3.170152 3.574724 4.417083 4.518882 4.581813 0.000000 5.064111 3.609767 2.423159 3.417515 4.589267 1.515598 4.732108 4.691320 0.000000 5.160690 3.719418 2.401957 4.462979 4.062989 1.514786 5.765578 5.354641 2.546215 0.000000 4.402556 3.786645 4.804106 2.399342 4.510767 5.346828 1.515273 4.704347 5.322339 6.812616 0.000000 5.104280 3.542169 4.528913 2.419460 3.561625 4.564257 1.517320 5.917338 4.930553 5.880200 2.544300 0.000000 2.856478 3.673006 3.856018 3.442207 5.069040 4.972352 4.226248 1.501054 4.780366 6.080476 3.885119 5.598716 0.000000 3.817088 3.929953 3.788881 3.319258 5.400413 4.535959 4.215665 2.514391 3.954616 5.748381 3.779943 5.360775 1.397639 0.000000 3.500954 4.607507 5.102141 4.235311 5.852209 6.248327 4.600486 2.522097 6.076986 7.405167 3.924679 6.057316 1.400220 2.410711 0.000000 4.997895 5.004337 4.988382 4.032545 6.407537 5.533670 4.584422 3.799209 4.736647 6.839959 3.726988 5.613552 2.424739 1.394433 2.785453 0.000000 4.758618 5.550807 6.045687 4.813657 6.790917 7.005965 4.939187 3.802843 6.612945 8.280801 3.872504 6.281105 2.425067 2.785322 1.392558 2.412797 0.000000 5.389915 5.723092 6.000943 4.727858 7.040058 6.700826 4.933168 4.305381 6.041498 8.036385 3.774222 6.072113 2.804400 2.416155 2.416786 1.393801 1.396643 0.000000 4.662091 2.675920 2.098454 2.829262 2.983086 1.093265 3.906910 5.114759 2.154723 2.151919 5.032850 3.781630 5.455155 5.031973 6.612992 5.894811 7.290592 6.977503 0.000000 3.484123 2.701851 4.176483 2.094522 2.795432 4.888490 1.093542 4.616511 5.472224 6.133453 2.153070 2.153502 4.471588 4.779011 4.700767 5.271781 5.198963 5.468021 4.422257 0.000000 2.426761 3.127821 2.629371 3.713685 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6.198465 4.616014 3.366234 5.150356 4.859809 2.147077 6.373811 6.351109 2.811786 1.093658 7.415883 6.263200 6.960475 6.473783 8.291429 7.448013 9.072405 8.700792 2.505047 6.833180 5.523354 7.184133 3.165468 2.627784 3.803614 0.000000 5.041081 3.649096 2.645002 4.669833 3.623831 2.157496 5.861932 5.573128 3.485200 1.092242 7.060361 5.962576 6.460014 6.332622 7.717719 7.488198 8.690313 8.592003 2.474456 6.049790 4.863535 6.302127 3.788601 3.800316 4.302920 1.774834 0.000000 5.211883 4.149754 2.646091 4.969918 4.702033 2.155999 6.372559 5.121140 2.795599 1.093746 7.288262 6.677342 5.943088 5.641389 7.312196 6.802034 8.240550 8.021701 3.061582 6.726820 4.177595 5.808534 2.601514 3.154756 3.789793 1.775423 1.778030 0.000000 3.855730 3.769840 4.771019 2.643046 4.674685 5.561524 2.158877 3.974661 5.525804 6.981310 1.090856 3.484526 3.054910 3.217773 2.886243 3.235144 2.903845 3.083853 5.437852 2.482505 4.654694 4.726702 5.904304 6.361933 4.639068 7.696834 7.226556 7.313810 0.000000 5.013629 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3.061904 6.261687 7.207324 5.419344 4.742197 3.726978 6.010280 6.023980 6.550635 3.781936 2.592567 3.161145 1.778776 0.000000 5.840227 4.472608 5.578760 3.377525 4.345854 5.653101 2.150085 6.727807 6.000912 6.945099 2.807465 1.093774 6.319317 6.145639 6.579899 6.247813 6.674284 6.513050 4.842274 2.506729 7.051273 7.654211 6.905839 6.387717 5.292453 7.305322 6.976752 7.758962 3.804357 3.152542 2.628482 1.773672 1.775537 0.000000 3.950644 3.691822 3.145538 3.232347 5.169107 3.694737 4.397957 2.711308 2.980687 4.836578 4.262125 5.357486 2.149355 1.083792 3.393052 2.151244 3.869104 3.397400 4.318338 5.035250 2.396353 3.617444 2.671413 3.919634 2.454665 5.509911 5.521552 4.687280 3.907075 3.925991 5.327520 5.760356 5.106476 6.265490 0.000000 3.391903 4.893580 5.539830 4.773994 5.983105 6.821584 5.041355 2.724878 6.840293 7.886110 4.492615 6.549818 2.153958 3.394823 1.085593 3.871044 2.150513 3.399807 7.172124 4.906173 3.760935 2.591830 6.687026 7.889203 6.264396 8.839584 8.070891 7.777844 3.419237 4.974310 5.062176 7.080647 6.916991 7.010065 4.290127 0.000000 5.838014 5.537320 5.344680 4.444697 6.915502 5.609022 5.011101 4.663062 4.574345 6.910224 4.180252 5.799520 3.404120 2.149732 3.870156 1.084720 3.398029 2.153571 5.946785 5.844444 4.702442 5.423477 4.488917 5.166559 3.676665 7.375425 7.668501 6.897109 3.934349 3.427825 4.987365 6.551084 5.308004 6.443522 2.473400 4.955746 0.000000 5.473235 6.401052 7.026640 5.665266 7.542509 8.023305 5.582894 4.669758 7.672675 9.305253 4.412880 6.915521 3.405479 3.869993 2.149003 3.397035 1.084677 2.155293 8.257194 5.731171 5.524217 4.798648 7.600890 8.580326 6.838724 10.110722 9.668886 9.280937 3.446834 4.590628 4.699864 7.737270 7.067446 7.168492 4.953774 2.473107 4.296531 0.000000 6.429742 6.664195 6.957122 5.533725 7.936978 7.544397 5.571549 5.389954 6.781996 8.915015 4.256757 6.573100 3.888973 3.399935 3.399669 2.154000 2.155655 1.084575 7.759809 6.158662 5.881711 5.871470 6.749680 7.476638 5.826137 9.511065 9.510307 8.932730 3.712842 3.816366 4.658215 7.502572 6.333641 6.897515 4.294218 4.295297 2.484093 2.484283 0.000000 C13H21O3PS 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0682,-.7244,2.2462;-1.3502,.2318,.8875;-1.8847,-.9672,-.0182;-.5111,1.085,-.1802;-2.3608,1.0326,1.6428;-2.7656,-.7172,-1.1899;-.0331,2.452,.1209;.8995,-1.9097,1.1692;-1.9655,-1.0271,-2.4393;-3.9868,-1.5926,-.9978;1.408,2.5159,-.343;-.9545,3.4286,-.5858;1.9457,-1.2782,.2977;1.7458,-1.1758,-1.0818;3.1405,-.7982,.8479;2.7213,-.6057,-1.8991;4.1153,-.2273,.0336;3.9076,-.1289,-1.344;-3.0523,.3377,-1.1747;-.0881,2.5998,1.203;.1762,-2.4821,.591;1.3496,-2.5727,1.9108;-1.6319,-2.0685,-2.4305;-2.592,-.8725,-3.3225;-1.0943,-.3742,-2.5138;-4.6784,-1.4504,-1.833;-4.5035,-1.3349,-.0706;-3.699,-2.6471,-.9607;2.0156,1.7735,.1763;1.4724,2.3308,-1.4183;1.8163,3.5092,-.1364;-1.9802,3.3252,-.2254;-.9385,3.2516,-1.6653;-.6227,4.4537,-.3973;.8217,-1.5396,-1.5156;3.3046,-.8711,1.9185;2.5509,-.5303,-2.9677;5.0367,.1406,.4719;4.6658,.3175,-1.9781; 0.4594641 0.2641182 0.2504150 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= 538 RedAO= T EigKep= 1.54D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66730929122 -1473.66730929 1 1.469342531418e+03 -7.005380309728e+03 2.294893342939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 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. PT785.600S 2024-09-21T07:36:18.000 -88.86006 -77.18917 -19.15534 -19.15249 -19.09684 -10.24002 -10.23619 -10.21226 -10.18912 -10.17672 -10.17621 -10.17591 -10.17544 -10.17511 -10.15908 -10.15887 -10.15714 -10.15474 -7.94678 -6.67057 -5.91045 -5.90681 -5.90079 -4.83293 -4.83235 -4.83109 -1.08566 -1.03564 -0.97929 -0.86670 -0.80997 -0.79384 -0.78472 -0.75063 -0.74459 -0.69427 -0.69143 -0.67257 -0.62802 -0.61072 -0.60163 -0.58789 -0.55908 -0.53394 -0.51743 -0.48735 -0.47168 -0.46320 -0.45990 -0.45804 -0.44769 -0.43925 -0.42693 -0.42471 -0.42222 -0.41185 -0.40767 -0.39783 -0.39116 -0.39046 -0.38742 -0.38207 -0.36913 -0.36649 -0.36457 -0.35395 -0.34704 -0.34205 -0.33892 -0.33581 -0.33204 -0.31060 -0.30613 -0.30221 -0.26625 -0.25935 -0.24960 -0.03170 -0.01825 -0.00561 0.00447 0.01044 0.01643 0.02312 0.02610 0.03232 0.03566 0.03734 0.04362 0.05074 0.05152 0.05475 0.05568 0.06157 0.06379 0.06695 0.07043 0.07396 0.07623 0.07852 0.08258 0.08833 0.08907 0.09566 0.09938 0.10180 0.10314 0.10949 0.11255 0.11351 0.11693 0.11981 0.12527 0.12615 0.13080 0.13687 0.13751 0.14188 0.14667 0.14766 0.15132 0.15259 0.15321 0.15965 0.16827 0.17132 0.17363 0.17545 0.17700 0.17771 0.18194 0.18591 0.18807 0.19170 0.19381 0.20034 0.20382 0.20450 0.20908 0.21092 0.21424 0.21464 0.22159 0.22382 0.22456 0.22900 0.23332 0.23605 0.23797 0.24181 0.24452 0.24576 0.24934 0.25040 0.25266 0.25915 0.26039 0.26721 0.26864 0.27257 0.27337 0.27712 0.27959 0.28264 0.29239 0.29790 0.30012 0.30557 0.30885 0.31046 0.31777 0.32179 0.32518 0.32961 0.33218 0.33595 0.34087 0.34750 0.35018 0.35447 0.35755 0.36351 0.36962 0.37531 0.37775 0.38239 0.39292 0.39863 0.40676 0.40993 0.41715 0.42352 0.43546 0.45074 0.45513 0.46446 0.47728 0.48055 0.48730 0.49445 0.49946 0.51378 0.52221 0.52730 0.53552 0.54608 0.54906 0.55133 0.55948 0.56189 0.57181 0.57397 0.57750 0.58546 0.59152 0.59993 0.60965 0.61801 0.62411 0.63121 0.63478 0.64159 0.65013 0.65734 0.66440 0.66676 0.67075 0.67810 0.68135 0.68562 0.68763 0.69894 0.70439 0.70511 0.70949 0.71412 0.71514 0.72090 0.72831 0.73714 0.74243 0.74553 0.74921 0.75383 0.75935 0.76700 0.77288 0.78070 0.78261 0.78683 0.79623 0.80340 0.81776 0.82076 0.83433 0.84149 0.85053 0.85870 0.85943 0.86663 0.87276 0.88730 0.89078 0.90551 0.92968 0.93495 0.95407 0.96354 0.96930 0.97323 0.98186 0.98747 1.00089 1.01525 1.01990 1.02929 1.03293 1.04507 1.05669 1.06571 1.07326 1.08616 1.09651 1.11687 1.12334 1.13162 1.14086 1.14665 1.15156 1.17005 1.17712 1.18445 1.19841 1.22228 1.22588 1.23935 1.25126 1.27496 1.28484 1.30351 1.30996 1.33554 1.35947 1.39277 1.42708 1.44243 1.44410 1.45980 1.47094 1.47341 1.47514 1.48378 1.49036 1.49558 1.50297 1.51480 1.52089 1.52654 1.53825 1.54888 1.55777 1.56508 1.57022 1.57134 1.57465 1.58970 1.59459 1.60192 1.60705 1.61767 1.63001 1.63758 1.64158 1.64691 1.65159 1.65824 1.66612 1.67248 1.67430 1.68178 1.68739 1.70350 1.71359 1.72053 1.73699 1.74909 1.76455 1.77083 1.77694 1.78189 1.78869 1.79076 1.79729 1.80610 1.81211 1.82468 1.83936 1.84426 1.86904 1.87252 1.88278 1.89430 1.90462 1.91289 1.92257 1.93396 1.94142 1.95268 1.95734 1.96251 1.96965 1.97412 1.98393 1.98854 2.00424 2.01259 2.04538 2.04878 2.06939 2.07256 2.07992 2.09369 2.09771 2.11257 2.12478 2.13770 2.16659 2.19042 2.19426 2.21521 2.24039 2.27106 2.28242 2.31037 2.32490 2.33277 2.36233 2.36402 2.37076 2.38797 2.39161 2.39925 2.42241 2.43455 2.45558 2.48661 2.49538 2.50897 2.51802 2.52009 2.53528 2.53761 2.54187 2.54577 2.55444 2.57214 2.58903 2.59604 2.60754 2.61194 2.61825 2.63570 2.63896 2.64741 2.66926 2.68106 2.69051 2.70777 2.70922 2.72278 2.73143 2.74174 2.75601 2.76187 2.76952 2.77815 2.78892 2.80854 2.81252 2.81998 2.83507 2.84853 2.85544 2.85931 2.86982 2.87251 2.88330 2.90130 2.90555 2.91654 2.93055 2.93690 2.94508 2.94679 2.95156 2.96567 2.97803 2.98404 3.00405 3.02701 3.04691 3.07961 3.09411 3.10740 3.11479 3.12911 3.17166 3.18410 3.19859 3.21396 3.25291 3.29612 3.36649 3.40026 3.41682 3.43444 3.46757 3.53237 3.55524 3.59013 3.63797 3.70367 3.78094 3.79183 3.79450 3.80551 3.81058 3.85180 3.85855 3.86091 3.86603 3.94986 3.96766 3.99842 4.03803 4.13920 4.15521 4.17035 4.17990 4.29514 4.30661 4.31212 4.84794 5.08662 5.09981 5.12084 5.14269 5.17840 5.21625 5.28064 5.46066 5.53783 7.31308 7.96691 13.99737 14.01746 14.12139 17.36579 17.48249 17.49774 23.64405 23.80827 23.82080 23.87406 23.96486 23.97154 23.97503 23.98107 23.98995 23.99708 24.07637 24.09881 24.19482 49.92975 49.93638 49.95036 163.42659 189.16000 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 S P O O O 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 H 0.126573 -0.253939 -0.073637 0.003200 -0.262377 -0.027345 0.005240 -0.842152 -0.487332 -0.478094 -0.599099 -0.387904 1.327531 -0.228692 -0.999607 -0.255831 -0.132020 -0.175986 0.212686 0.207463 0.257191 0.242634 0.168355 0.165415 0.170348 0.166842 0.169783 0.166748 0.183539 0.167578 0.164258 0.169816 0.165529 0.166771 0.167039 0.156872 0.157501 0.158247 0.156853 -0.00000 3.3338 -0.7233 -5.1513 6.1785 -122.3711 -117.4775 -125.7350 8.3391 16.7580 -4.1435 -0.5099 4.3837 -3.8738 8.3391 16.7580 -4.1435 3.0699 24.3634 -32.0746 -7.0636 -1.6105 -37.4237 16.0181 -10.2873 3.8139 -4.3864 -3803.7745 -1740.7408 -1495.9488 154.2061 132.6075 33.8260 -11.8625 51.4064 -14.8424 -1034.6350 -884.8768 -563.5052 -42.9519 42.1339 19.3901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction iprobenfosCONF275 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6673093 RMSD=4.703e-09 Dipole=-1.2919801,0.0976133,-2.0567257 Quadrupole=-0.3439204,3.9396571,-3.5957367,5.1020904,-12.9217472,2.3246147 PG=C01 [X(C13H21O3P1S1)] 0 0.0306787742 0.913566876 2.1936620705 0 1.3514263451 -0.1127373595 0.9262442867 0 1.8697588238 1.0260269917 -0.0627512668 0 0.54574615 -1.0647354966 -0.0819868842 0 2.3704570853 -0.8292303175 1.7516682499 0 2.7709494864 0.7082890878 -1.2021748501 0 0.0954492254 -2.415795134 0.3178007568 0 -0.9501680926 1.9897341351 1.0185171909 0 1.9799172112 0.9027088422 -2.4802622571 0 3.96921822 1.6246664481 -1.0643993535 0 -1.3377914998 -2.5492275074 -0.155560117 0 1.0479118682 -3.4212638183 -0.3019643009 0 -1.9705305526 1.2687230422 0.186552031 0 -1.7508157721 1.0660818395 -1.1787521006 0 -3.1608860244 0.8038613731 0.7588933672 0 -2.7025078987 0.4122053148 -1.9605263586 0 -4.1118741451 0.1493525821 -0.0198597459 0 -3.8844788751 -0.04897799 -1.3835195198 0 3.0815041011 -0.335238674 -1.1030099587 0 0.1401268675 -2.4791890642 1.4085895479 0 -0.232989077 2.5334409883 0.4060220605 0 -1.4247607704 2.696495757 1.7021371544 0 1.6223287381 1.9335368551 -2.5549290995 0 2.620965502 0.696143326 -3.3421818553 0 1.124851643 0.2254879809 -2.5140223884 0 4.6743920447 1.4357070937 -1.8787159821 0 4.4798840383 1.4509825986 -0.1146381515 0 3.6568113463 2.6717923232 -1.1114151423 0 -1.9688624789 -1.7841280344 0.2986861959 0 -1.3928184198 -2.4484314455 -1.2424836262 0 -1.7258005592 -3.5333827638 0.122087409 0 2.0663563633 -3.2661724168 0.060668267 0 1.0415507769 -3.327586373 -1.391930914 0 0.7373758117 -4.4365464061 -0.0390760239 0 -0.8298289538 1.4177076847 -1.6290280297 0 -3.3402143598 0.9543764342 1.818939475 0 -2.5169102216 0.2595065544 -3.0182856967 0 -5.0300938175 -0.2058845347 0.4353356424 0 -4.624179045 -0.5604409112 -1.9897799397 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0307,.9136,2.1937;1.3514,-.1127,.9262;1.8698,1.026,-.0628;.5457,-1.0647,-.082;2.3705,-.8292,1.7517;2.7709,.7083,-1.2022;.0954,-2.4158,.3178;-.9502,1.9897,1.0185;1.9799,.9027,-2.4803;3.9692,1.6247,-1.0644;-1.3378,-2.5492,-.1556;1.0479,-3.4213,-.302;-1.9705,1.2687,.1866;-1.7508,1.0661,-1.1788;-3.1609,.8039,.7589;-2.7025,.4122,-1.9605;-4.1119,.1494,-.0199;-3.8845,-.049,-1.3835;3.0815,-.3352,-1.103;.1401,-2.4792,1.4086;-.233,2.5334,.406;-1.4248,2.6965,1.7021;1.6223,1.9335,-2.5549;2.621,.6961,-3.3422;1.1249,.2255,-2.514;4.6744,1.4357,-1.8787;4.4799,1.451,-.1146;3.6568,2.6718,-1.1114;-1.9689,-1.7841,.2987;-1.3928,-2.4484,-1.2425;-1.7258,-3.5334,.1221;2.0664,-3.2662,.0607;1.0416,-3.3276,-1.3919;.7374,-4.4365,-.0391;-.8298,1.4177,-1.629;-3.3402,.9544,1.8189;-2.5169,.2595,-3.0183;-5.0301,-.2059,.4353;-4.6242,-.5604,-1.9898; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum iprobenfos CONF275 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 0 1 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1767.5253540296 39 39 39 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 -0.0462573043 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.098576 0.000000 2.913119 1.594856 0.000000 3.059012 1.603730 2.474807 0.000000 2.950807 1.494360 2.642877 2.597561 0.000000 4.368401 2.686875 1.487074 3.057772 3.354035 0.000000 3.822002 2.692909 3.890904 1.479175 3.122311 4.385035 0.000000 1.871139 3.118692 3.170152 3.574724 4.417083 4.518882 4.581813 0.000000 5.064111 3.609767 2.423159 3.417515 4.589267 1.515598 4.732108 4.691320 0.000000 5.160690 3.719418 2.401957 4.462979 4.062989 1.514786 5.765578 5.354641 2.546215 0.000000 4.402556 3.786645 4.804106 2.399342 4.510767 5.346828 1.515273 4.704347 5.322339 6.812616 0.000000 5.104280 3.542169 4.528913 2.419460 3.561625 4.564257 1.517320 5.917338 4.930553 5.880200 2.544300 0.000000 2.856478 3.673006 3.856018 3.442207 5.069040 4.972352 4.226248 1.501054 4.780366 6.080476 3.885119 5.598716 0.000000 3.817088 3.929953 3.788881 3.319258 5.400413 4.535959 4.215665 2.514391 3.954616 5.748381 3.779943 5.360775 1.397639 0.000000 3.500954 4.607507 5.102141 4.235311 5.852209 6.248327 4.600486 2.522097 6.076986 7.405167 3.924679 6.057316 1.400220 2.410711 0.000000 4.997895 5.004337 4.988382 4.032545 6.407537 5.533670 4.584422 3.799209 4.736647 6.839959 3.726988 5.613552 2.424739 1.394433 2.785453 0.000000 4.758618 5.550807 6.045687 4.813657 6.790917 7.005965 4.939187 3.802843 6.612945 8.280801 3.872504 6.281105 2.425067 2.785322 1.392558 2.412797 0.000000 5.389915 5.723092 6.000943 4.727858 7.040058 6.700826 4.933168 4.305381 6.041498 8.036385 3.774222 6.072113 2.804400 2.416155 2.416786 1.393801 1.396643 0.000000 4.662091 2.675920 2.098454 2.829262 2.983086 1.093265 3.906910 5.114759 2.154723 2.151919 5.032850 3.781630 5.455155 5.031973 6.612992 5.894811 7.290592 6.977503 0.000000 3.484123 2.701851 4.176483 2.094522 2.795432 4.888490 1.093542 4.616511 5.472224 6.133453 2.153070 2.153502 4.471588 4.779011 4.700767 5.271781 5.198963 5.468021 4.422257 0.000000 2.426761 3.127821 2.629371 3.713685 4.460522 3.865375 4.960906 1.088629 3.985835 4.543848 5.231585 6.131921 2.160261 2.639782 3.418851 4.024763 4.572855 4.817128 4.635986 5.125507 0.000000 2.353452 4.025048 4.093795 4.605742 5.180432 5.476493 5.510258 1.091827 5.683482 6.156099 5.565628 6.896196 2.152533 3.326272 2.736038 4.501747 4.083355 4.807194 6.112830 5.415049 1.768282 0.000000 5.111047 4.047122 2.663784 4.032879 5.171011 2.156503 5.431448 4.403455 1.093641 2.797315 5.883405 5.837782 4.567968 3.744923 5.927624 4.622983 6.518510 5.968877 3.063430 6.113800 3.545324 5.290508 0.000000 6.115752 4.526089 3.380503 4.246893 5.323235 2.145291 5.427510 5.782912 1.093854 2.805037 6.029821 5.354481 5.819076 4.891805 7.089445 5.507174 7.527811 6.834645 2.507934 6.229537 5.056654 6.768638 1.774313 0.000000 4.881901 3.464270 2.684116 2.813332 4.567284 2.159555 4.006903 4.460617 1.091286 3.485617 4.396135 4.265902 4.238258 3.280093 5.423471 3.871680 5.800857 5.142641 2.476663 4.865372 3.961949 5.512024 1.779491 1.773618 0.000000 6.198465 4.616014 3.366234 5.150356 4.859809 2.147077 6.373811 6.351109 2.811786 1.093658 7.415883 6.263200 6.960475 6.473783 8.291429 7.448013 9.072405 8.700792 2.505047 6.833180 5.523354 7.184133 3.165468 2.627784 3.803614 0.000000 5.041081 3.649096 2.645002 4.669833 3.623831 2.157496 5.861932 5.573128 3.485200 1.092242 7.060361 5.962576 6.460014 6.332622 7.717719 7.488198 8.690313 8.592003 2.474456 6.049790 4.863535 6.302127 3.788601 3.800316 4.302920 1.774834 0.000000 5.211883 4.149754 2.646091 4.969918 4.702033 2.155999 6.372559 5.121140 2.795599 1.093746 7.288262 6.677342 5.943088 5.641389 7.312196 6.802034 8.240550 8.021701 3.061582 6.726820 4.177595 5.808534 2.601514 3.154756 3.789793 1.775423 1.778030 0.000000 3.855730 3.769840 4.771019 2.643046 4.674685 5.561524 2.158877 3.974661 5.525804 6.981310 1.090856 3.484526 3.054910 3.217773 2.886243 3.235144 2.903845 3.083853 5.437852 2.482505 4.654694 4.726702 5.904304 6.361933 4.639068 7.696834 7.226556 7.313810 0.000000 5.013629 4.205916 4.909994 2.649415 5.074347 5.225272 2.156500 5.000538 4.913001 6.735969 1.092973 2.790725 4.024069 3.533274 4.208204 3.227091 3.954308 3.462028 4.950212 3.062524 5.374182 5.928076 5.478620 5.514304 3.886556 7.232038 7.139055 7.192540 1.774353 0.000000 5.210758 4.670847 5.809512 3.360921 5.171779 6.321884 2.145753 5.648895 6.339044 7.774732 1.093710 2.808179 4.808770 4.779946 4.612665 4.567155 4.390448 4.366672 5.902471 2.499619 6.254235 6.434172 6.947201 6.984585 5.404110 8.346109 7.963068 8.306518 1.774869 1.774838 0.000000 5.115063 3.347312 4.298472 2.679353 2.981718 4.229370 2.161882 6.135263 4.882967 5.367212 3.485540 1.092147 6.072691 5.905539 6.661588 6.352776 7.059945 6.917258 3.312860 2.479233 6.248342 7.101812 5.837421 5.252326 4.439274 5.715832 5.301641 6.258015 4.305357 3.785868 3.802056 0.000000 5.644973 3.975577 4.626726 2.661253 4.229656 4.394897 2.156306 6.168557 4.467706 5.762232 2.792083 1.094003 5.717543 5.210286 6.273387 5.322341 6.366276 5.917357 3.633047 3.061904 6.261687 7.207324 5.419344 4.742197 3.726978 6.010280 6.023980 6.550635 3.781936 2.592567 3.161145 1.778776 0.000000 5.840227 4.472608 5.578760 3.377525 4.345854 5.653101 2.150085 6.727807 6.000912 6.945099 2.807465 1.093774 6.319317 6.145639 6.579899 6.247813 6.674284 6.513050 4.842274 2.506729 7.051273 7.654211 6.905839 6.387717 5.292453 7.305322 6.976752 7.758962 3.804357 3.152542 2.628482 1.773672 1.775537 0.000000 3.950644 3.691822 3.145538 3.232347 5.169107 3.694737 4.397957 2.711308 2.980687 4.836578 4.262125 5.357486 2.149355 1.083792 3.393052 2.151244 3.869104 3.397400 4.318338 5.035250 2.396353 3.617444 2.671413 3.919634 2.454665 5.509911 5.521552 4.687280 3.907075 3.925991 5.327520 5.760356 5.106476 6.265490 0.000000 3.391903 4.893580 5.539830 4.773994 5.983105 6.821584 5.041355 2.724878 6.840293 7.886110 4.492615 6.549818 2.153958 3.394823 1.085593 3.871044 2.150513 3.399807 7.172124 4.906173 3.760935 2.591830 6.687026 7.889203 6.264396 8.839584 8.070891 7.777844 3.419237 4.974310 5.062176 7.080647 6.916991 7.010065 4.290127 0.000000 5.838014 5.537320 5.344680 4.444697 6.915502 5.609022 5.011101 4.663062 4.574345 6.910224 4.180252 5.799520 3.404120 2.149732 3.870156 1.084720 3.398029 2.153571 5.946785 5.844444 4.702442 5.423477 4.488917 5.166559 3.676665 7.375425 7.668501 6.897109 3.934349 3.427825 4.987365 6.551084 5.308004 6.443522 2.473400 4.955746 0.000000 5.473235 6.401052 7.026640 5.665266 7.542509 8.023305 5.582894 4.669758 7.672675 9.305253 4.412880 6.915521 3.405479 3.869993 2.149003 3.397035 1.084677 2.155293 8.257194 5.731171 5.524217 4.798648 7.600890 8.580326 6.838724 10.110722 9.668886 9.280937 3.446834 4.590628 4.699864 7.737270 7.067446 7.168492 4.953774 2.473107 4.296531 0.000000 6.429742 6.664195 6.957122 5.533725 7.936978 7.544397 5.571549 5.389954 6.781996 8.915015 4.256757 6.573100 3.888973 3.399935 3.399669 2.154000 2.155655 1.084575 7.759809 6.158662 5.881711 5.871470 6.749680 7.476638 5.826137 9.511065 9.510307 8.932730 3.712842 3.816366 4.658215 7.502572 6.333641 6.897515 4.294218 4.295297 2.484093 2.484283 0.000000 C13H21O3PS 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0682,-.7244,2.2462;-1.3502,.2318,.8875;-1.8847,-.9672,-.0182;-.5111,1.085,-.1802;-2.3608,1.0326,1.6428;-2.7656,-.7172,-1.1899;-.0331,2.452,.1209;.8995,-1.9097,1.1692;-1.9655,-1.0271,-2.4393;-3.9868,-1.5926,-.9978;1.408,2.5159,-.343;-.9545,3.4286,-.5858;1.9457,-1.2782,.2977;1.7458,-1.1758,-1.0818;3.1405,-.7982,.8479;2.7213,-.6057,-1.8991;4.1153,-.2273,.0336;3.9076,-.1289,-1.344;-3.0523,.3377,-1.1747;-.0881,2.5998,1.203;.1762,-2.4821,.591;1.3496,-2.5727,1.9108;-1.6319,-2.0685,-2.4305;-2.592,-.8725,-3.3225;-1.0943,-.3742,-2.5138;-4.6784,-1.4504,-1.833;-4.5035,-1.3349,-.0706;-3.699,-2.6471,-.9607;2.0156,1.7735,.1763;1.4724,2.3308,-1.4183;1.8163,3.5092,-.1364;-1.9802,3.3252,-.2254;-.9385,3.2516,-1.6653;-.6227,4.4537,-.3973;.8217,-1.5396,-1.5156;3.3046,-.8711,1.9185;2.5509,-.5303,-2.9677;5.0367,.1406,.4719;4.6658,.3175,-1.9781; 0.4594641 0.2641182 0.2504150 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= 538 RedAO= T EigKep= 1.54D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66730929122 -1473.66730929 1 1.469342531418e+03 -7.005380309728e+03 2.294893342939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 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 5.1368 241.36 0.0022 0.000 75 79 0.11837 76 78 0.51930 77 78 -0.13123 77 79 0.43245 -1473.47853491 2 Singlet-A 5.1965 238.59 0.0631 0.000 75 78 -0.34322 77 78 0.56269 77 79 0.13527 77 80 -0.11300 3 Singlet-A 5.6285 220.28 0.1576 0.000 75 78 0.50184 75 80 -0.10754 76 78 0.15645 76 79 -0.24201 77 78 0.34662 77 80 0.10864 4 Singlet-A 5.7435 215.87 0.0095 0.000 75 78 -0.22938 75 80 -0.25291 76 80 -0.11292 77 80 0.56978 5 Singlet-A 5.8765 210.98 0.1035 0.000 75 79 0.45408 76 78 0.24186 76 79 0.20927 77 79 -0.42034 6 Singlet-A 6.1243 202.44 0.0314 0.000 75 79 0.14532 75 80 0.37196 76 79 -0.18029 76 80 0.38972 77 80 0.28650 77 81 0.11719 77 82 0.17363 7 Singlet-A 6.2024 199.90 0.0784 0.000 75 79 0.27955 75 80 -0.15528 75 81 -0.11293 76 78 -0.10807 76 79 -0.16207 77 80 -0.20709 77 81 0.51808 77 83 -0.10134 8 Singlet-A 6.2264 199.13 0.0893 0.000 75 78 0.16560 75 79 0.21294 75 80 -0.24645 76 78 -0.24691 76 79 0.21228 76 80 0.33412 76 81 0.18706 77 79 0.19582 77 81 -0.16984 77 82 -0.16699 9 Singlet-A 6.3266 195.97 0.1459 0.000 75 78 -0.15598 75 79 -0.20053 75 80 -0.21099 76 78 0.20565 76 79 -0.18027 76 80 0.40435 76 81 -0.10123 76 82 0.11552 77 79 -0.19464 77 82 -0.21014 10 Singlet-A 6.3736 194.53 0.0152 0.000 75 80 -0.28572 75 82 0.11213 76 82 0.13739 77 81 -0.13597 77 82 0.57402 77 83 0.10142 PT27257.300S 2024-09-21T09:29:28.000 -88.86006 -77.18917 -19.15534 -19.15249 -19.09684 -10.24002 -10.23619 -10.21226 -10.18912 -10.17672 -10.17621 -10.17591 -10.17544 -10.17511 -10.15908 -10.15887 -10.15714 -10.15474 -7.94678 -6.67057 -5.91045 -5.90681 -5.90079 -4.83293 -4.83235 -4.83109 -1.08566 -1.03564 -0.97929 -0.86670 -0.80997 -0.79384 -0.78472 -0.75063 -0.74459 -0.69427 -0.69143 -0.67257 -0.62802 -0.61072 -0.60163 -0.58789 -0.55908 -0.53394 -0.51743 -0.48735 -0.47168 -0.46320 -0.45990 -0.45804 -0.44769 -0.43925 -0.42693 -0.42471 -0.42222 -0.41185 -0.40767 -0.39783 -0.39116 -0.39046 -0.38742 -0.38207 -0.36913 -0.36649 -0.36457 -0.35395 -0.34704 -0.34205 -0.33892 -0.33581 -0.33204 -0.31060 -0.30613 -0.30221 -0.26625 -0.25935 -0.24960 -0.03170 -0.01825 -0.00561 0.00447 0.01044 0.01643 0.02312 0.02610 0.03232 0.03566 0.03734 0.04362 0.05074 0.05152 0.05475 0.05568 0.06157 0.06379 0.06695 0.07043 0.07396 0.07623 0.07852 0.08258 0.08833 0.08907 0.09566 0.09938 0.10180 0.10314 0.10949 0.11255 0.11351 0.11693 0.11981 0.12527 0.12615 0.13080 0.13687 0.13751 0.14188 0.14667 0.14766 0.15132 0.15259 0.15321 0.15965 0.16827 0.17132 0.17363 0.17545 0.17700 0.17771 0.18194 0.18591 0.18807 0.19170 0.19381 0.20034 0.20382 0.20450 0.20908 0.21092 0.21424 0.21464 0.22159 0.22382 0.22456 0.22900 0.23332 0.23605 0.23797 0.24181 0.24452 0.24576 0.24934 0.25040 0.25266 0.25915 0.26039 0.26721 0.26864 0.27257 0.27337 0.27712 0.27959 0.28264 0.29239 0.29790 0.30012 0.30557 0.30885 0.31046 0.31777 0.32179 0.32518 0.32961 0.33218 0.33595 0.34087 0.34750 0.35018 0.35447 0.35755 0.36351 0.36962 0.37531 0.37775 0.38239 0.39292 0.39863 0.40676 0.40993 0.41715 0.42352 0.43546 0.45074 0.45513 0.46446 0.47728 0.48055 0.48730 0.49445 0.49946 0.51378 0.52221 0.52730 0.53552 0.54608 0.54906 0.55133 0.55948 0.56189 0.57181 0.57397 0.57750 0.58546 0.59152 0.59993 0.60965 0.61801 0.62411 0.63121 0.63478 0.64159 0.65013 0.65734 0.66440 0.66676 0.67075 0.67810 0.68135 0.68562 0.68763 0.69894 0.70439 0.70511 0.70949 0.71412 0.71514 0.72090 0.72831 0.73714 0.74243 0.74553 0.74921 0.75383 0.75935 0.76700 0.77288 0.78070 0.78261 0.78683 0.79623 0.80340 0.81776 0.82076 0.83433 0.84149 0.85053 0.85870 0.85943 0.86663 0.87276 0.88730 0.89078 0.90551 0.92968 0.93495 0.95407 0.96354 0.96930 0.97323 0.98186 0.98747 1.00089 1.01525 1.01990 1.02929 1.03293 1.04507 1.05669 1.06571 1.07326 1.08616 1.09651 1.11687 1.12334 1.13162 1.14086 1.14665 1.15156 1.17005 1.17712 1.18445 1.19841 1.22228 1.22588 1.23935 1.25126 1.27496 1.28484 1.30351 1.30996 1.33554 1.35947 1.39277 1.42708 1.44243 1.44410 1.45980 1.47094 1.47341 1.47514 1.48378 1.49036 1.49558 1.50297 1.51480 1.52089 1.52654 1.53825 1.54888 1.55777 1.56508 1.57022 1.57134 1.57465 1.58970 1.59459 1.60192 1.60705 1.61767 1.63001 1.63758 1.64158 1.64691 1.65159 1.65824 1.66612 1.67248 1.67430 1.68178 1.68739 1.70350 1.71359 1.72053 1.73699 1.74909 1.76455 1.77083 1.77694 1.78189 1.78869 1.79076 1.79729 1.80610 1.81211 1.82468 1.83936 1.84426 1.86904 1.87252 1.88278 1.89430 1.90462 1.91289 1.92257 1.93396 1.94142 1.95268 1.95734 1.96251 1.96965 1.97412 1.98393 1.98854 2.00424 2.01259 2.04538 2.04878 2.06939 2.07256 2.07992 2.09369 2.09771 2.11257 2.12478 2.13770 2.16659 2.19042 2.19426 2.21521 2.24039 2.27106 2.28242 2.31037 2.32490 2.33277 2.36233 2.36402 2.37076 2.38797 2.39161 2.39925 2.42241 2.43455 2.45558 2.48661 2.49538 2.50897 2.51802 2.52009 2.53528 2.53761 2.54187 2.54577 2.55444 2.57214 2.58903 2.59604 2.60754 2.61194 2.61825 2.63570 2.63896 2.64741 2.66926 2.68106 2.69051 2.70777 2.70922 2.72278 2.73143 2.74174 2.75601 2.76187 2.76952 2.77815 2.78892 2.80854 2.81252 2.81998 2.83507 2.84853 2.85544 2.85931 2.86982 2.87251 2.88330 2.90130 2.90555 2.91654 2.93055 2.93690 2.94508 2.94679 2.95156 2.96567 2.97803 2.98404 3.00405 3.02701 3.04691 3.07961 3.09411 3.10740 3.11479 3.12911 3.17166 3.18410 3.19859 3.21396 3.25291 3.29612 3.36649 3.40026 3.41682 3.43444 3.46757 3.53237 3.55524 3.59013 3.63797 3.70367 3.78094 3.79183 3.79450 3.80551 3.81058 3.85180 3.85855 3.86091 3.86603 3.94986 3.96766 3.99842 4.03803 4.13920 4.15521 4.17035 4.17990 4.29514 4.30661 4.31212 4.84794 5.08662 5.09981 5.12084 5.14269 5.17840 5.21625 5.28064 5.46066 5.53783 7.31308 7.96691 13.99737 14.01746 14.12139 17.36579 17.48249 17.49774 23.64405 23.80827 23.82080 23.87406 23.96486 23.97154 23.97503 23.98107 23.98995 23.99708 24.07637 24.09881 24.19482 49.92975 49.93638 49.95036 163.42659 189.16000 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 S P O O O 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 H 0.126573 -0.253939 -0.073637 0.003200 -0.262377 -0.027345 0.005240 -0.842152 -0.487332 -0.478094 -0.599099 -0.387904 1.327531 -0.228692 -0.999607 -0.255831 -0.132020 -0.175985 0.212686 0.207463 0.257191 0.242634 0.168355 0.165415 0.170348 0.166842 0.169783 0.166748 0.183539 0.167578 0.164258 0.169816 0.165529 0.166771 0.167039 0.156872 0.157501 0.158247 0.156853 -0.00000 3.3338 -0.7233 -5.1513 6.1785 -122.3711 -117.4775 -125.7350 8.3391 16.7580 -4.1435 -0.5099 4.3837 -3.8738 8.3391 16.7580 -4.1435 3.0699 24.3634 -32.0746 -7.0636 -1.6105 -37.4237 16.0181 -10.2873 3.8139 -4.3864 -3803.7745 -1740.7408 -1495.9488 154.2061 132.6075 33.8260 -11.8625 51.4064 -14.8424 -1034.6350 -884.8768 -563.5052 -42.9519 42.1339 19.3901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum iprobenfos CONF275 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6673093 RMSD=4.388e-09 PG=C01 [X(C13H21O3P1S1)] 0 0.0306787742 0.913566876 2.1936620705 0 1.3514263451 -0.1127373595 0.9262442867 0 1.8697588238 1.0260269917 -0.0627512668 0 0.54574615 -1.0647354966 -0.0819868842 0 2.3704570853 -0.8292303175 1.7516682499 0 2.7709494864 0.7082890878 -1.2021748501 0 0.0954492254 -2.415795134 0.3178007568 0 -0.9501680926 1.9897341351 1.0185171909 0 1.9799172112 0.9027088422 -2.4802622571 0 3.96921822 1.6246664481 -1.0643993535 0 -1.3377914998 -2.5492275074 -0.155560117 0 1.0479118682 -3.4212638183 -0.3019643009 0 -1.9705305526 1.2687230422 0.186552031 0 -1.7508157721 1.0660818395 -1.1787521006 0 -3.1608860244 0.8038613731 0.7588933672 0 -2.7025078987 0.4122053148 -1.9605263586 0 -4.1118741451 0.1493525821 -0.0198597459 0 -3.8844788751 -0.04897799 -1.3835195198 0 3.0815041011 -0.335238674 -1.1030099587 0 0.1401268675 -2.4791890642 1.4085895479 0 -0.232989077 2.5334409883 0.4060220605 0 -1.4247607704 2.696495757 1.7021371544 0 1.6223287381 1.9335368551 -2.5549290995 0 2.620965502 0.696143326 -3.3421818553 0 1.124851643 0.2254879809 -2.5140223884 0 4.6743920447 1.4357070937 -1.8787159821 0 4.4798840383 1.4509825986 -0.1146381515 0 3.6568113463 2.6717923232 -1.1114151423 0 -1.9688624789 -1.7841280344 0.2986861959 0 -1.3928184198 -2.4484314455 -1.2424836262 0 -1.7258005592 -3.5333827638 0.122087409 0 2.0663563633 -3.2661724168 0.060668267 0 1.0415507769 -3.327586373 -1.391930914 0 0.7373758117 -4.4365464061 -0.0390760239 0 -0.8298289538 1.4177076847 -1.6290280297 0 -3.3402143598 0.9543764342 1.818939475 0 -2.5169102216 0.2595065544 -3.0182856967 0 -5.0300938175 -0.2058845347 0.4353356424 0 -4.624179045 -0.5604409112 -1.9897799397 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0307,.9136,2.1937;1.3514,-.1127,.9262;1.8698,1.026,-.0628;.5457,-1.0647,-.082;2.3705,-.8292,1.7517;2.7709,.7083,-1.2022;.0954,-2.4158,.3178;-.9502,1.9897,1.0185;1.9799,.9027,-2.4803;3.9692,1.6247,-1.0644;-1.3378,-2.5492,-.1556;1.0479,-3.4213,-.302;-1.9705,1.2687,.1866;-1.7508,1.0661,-1.1788;-3.1609,.8039,.7589;-2.7025,.4122,-1.9605;-4.1119,.1494,-.0199;-3.8845,-.049,-1.3835;3.0815,-.3352,-1.103;.1401,-2.4792,1.4086;-.233,2.5334,.406;-1.4248,2.6965,1.7021;1.6223,1.9335,-2.5549;2.621,.6961,-3.3422;1.1249,.2255,-2.514;4.6744,1.4357,-1.8787;4.4799,1.451,-.1146;3.6568,2.6718,-1.1114;-1.9689,-1.7841,.2987;-1.3928,-2.4484,-1.2425;-1.7258,-3.5334,.1221;2.0664,-3.2662,.0607;1.0416,-3.3276,-1.3919;.7374,-4.4365,-.0391;-.8298,1.4177,-1.629;-3.3402,.9544,1.8189;-2.5169,.2595,-3.0183;-5.0301,-.2059,.4353;-4.6242,-.5604,-1.9898; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point iprobenfos CONF275 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 0 1 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1015 A 907 A 907 1303 1015 77 77 1767.5253540296 39 39 39 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 -0.0462573043 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.098576 0.000000 2.913119 1.594856 0.000000 3.059012 1.603730 2.474807 0.000000 2.950807 1.494360 2.642877 2.597561 0.000000 4.368401 2.686875 1.487074 3.057772 3.354035 0.000000 3.822002 2.692909 3.890904 1.479175 3.122311 4.385035 0.000000 1.871139 3.118692 3.170152 3.574724 4.417083 4.518882 4.581813 0.000000 5.064111 3.609767 2.423159 3.417515 4.589267 1.515598 4.732108 4.691320 0.000000 5.160690 3.719418 2.401957 4.462979 4.062989 1.514786 5.765578 5.354641 2.546215 0.000000 4.402556 3.786645 4.804106 2.399342 4.510767 5.346828 1.515273 4.704347 5.322339 6.812616 0.000000 5.104280 3.542169 4.528913 2.419460 3.561625 4.564257 1.517320 5.917338 4.930553 5.880200 2.544300 0.000000 2.856478 3.673006 3.856018 3.442207 5.069040 4.972352 4.226248 1.501054 4.780366 6.080476 3.885119 5.598716 0.000000 3.817088 3.929953 3.788881 3.319258 5.400413 4.535959 4.215665 2.514391 3.954616 5.748381 3.779943 5.360775 1.397639 0.000000 3.500954 4.607507 5.102141 4.235311 5.852209 6.248327 4.600486 2.522097 6.076986 7.405167 3.924679 6.057316 1.400220 2.410711 0.000000 4.997895 5.004337 4.988382 4.032545 6.407537 5.533670 4.584422 3.799209 4.736647 6.839959 3.726988 5.613552 2.424739 1.394433 2.785453 0.000000 4.758618 5.550807 6.045687 4.813657 6.790917 7.005965 4.939187 3.802843 6.612945 8.280801 3.872504 6.281105 2.425067 2.785322 1.392558 2.412797 0.000000 5.389915 5.723092 6.000943 4.727858 7.040058 6.700826 4.933168 4.305381 6.041498 8.036385 3.774222 6.072113 2.804400 2.416155 2.416786 1.393801 1.396643 0.000000 4.662091 2.675920 2.098454 2.829262 2.983086 1.093265 3.906910 5.114759 2.154723 2.151919 5.032850 3.781630 5.455155 5.031973 6.612992 5.894811 7.290592 6.977503 0.000000 3.484123 2.701851 4.176483 2.094522 2.795432 4.888490 1.093542 4.616511 5.472224 6.133453 2.153070 2.153502 4.471588 4.779011 4.700767 5.271781 5.198963 5.468021 4.422257 0.000000 2.426761 3.127821 2.629371 3.713685 4.460522 3.865375 4.960906 1.088629 3.985835 4.543848 5.231585 6.131921 2.160261 2.639782 3.418851 4.024763 4.572855 4.817128 4.635986 5.125507 0.000000 2.353452 4.025048 4.093795 4.605742 5.180432 5.476493 5.510258 1.091827 5.683482 6.156099 5.565628 6.896196 2.152533 3.326272 2.736038 4.501747 4.083355 4.807194 6.112830 5.415049 1.768282 0.000000 5.111047 4.047122 2.663784 4.032879 5.171011 2.156503 5.431448 4.403455 1.093641 2.797315 5.883405 5.837782 4.567968 3.744923 5.927624 4.622983 6.518510 5.968877 3.063430 6.113800 3.545324 5.290508 0.000000 6.115752 4.526089 3.380503 4.246893 5.323235 2.145291 5.427510 5.782912 1.093854 2.805037 6.029821 5.354481 5.819076 4.891805 7.089445 5.507174 7.527811 6.834645 2.507934 6.229537 5.056654 6.768638 1.774313 0.000000 4.881901 3.464270 2.684116 2.813332 4.567284 2.159555 4.006903 4.460617 1.091286 3.485617 4.396135 4.265902 4.238258 3.280093 5.423471 3.871680 5.800857 5.142641 2.476663 4.865372 3.961949 5.512024 1.779491 1.773618 0.000000 6.198465 4.616014 3.366234 5.150356 4.859809 2.147077 6.373811 6.351109 2.811786 1.093658 7.415883 6.263200 6.960475 6.473783 8.291429 7.448013 9.072405 8.700792 2.505047 6.833180 5.523354 7.184133 3.165468 2.627784 3.803614 0.000000 5.041081 3.649096 2.645002 4.669833 3.623831 2.157496 5.861932 5.573128 3.485200 1.092242 7.060361 5.962576 6.460014 6.332622 7.717719 7.488198 8.690313 8.592003 2.474456 6.049790 4.863535 6.302127 3.788601 3.800316 4.302920 1.774834 0.000000 5.211883 4.149754 2.646091 4.969918 4.702033 2.155999 6.372559 5.121140 2.795599 1.093746 7.288262 6.677342 5.943088 5.641389 7.312196 6.802034 8.240550 8.021701 3.061582 6.726820 4.177595 5.808534 2.601514 3.154756 3.789793 1.775423 1.778030 0.000000 3.855730 3.769840 4.771019 2.643046 4.674685 5.561524 2.158877 3.974661 5.525804 6.981310 1.090856 3.484526 3.054910 3.217773 2.886243 3.235144 2.903845 3.083853 5.437852 2.482505 4.654694 4.726702 5.904304 6.361933 4.639068 7.696834 7.226556 7.313810 0.000000 5.013629 4.205916 4.909994 2.649415 5.074347 5.225272 2.156500 5.000538 4.913001 6.735969 1.092973 2.790725 4.024069 3.533274 4.208204 3.227091 3.954308 3.462028 4.950212 3.062524 5.374182 5.928076 5.478620 5.514304 3.886556 7.232038 7.139055 7.192540 1.774353 0.000000 5.210758 4.670847 5.809512 3.360921 5.171779 6.321884 2.145753 5.648895 6.339044 7.774732 1.093710 2.808179 4.808770 4.779946 4.612665 4.567155 4.390448 4.366672 5.902471 2.499619 6.254235 6.434172 6.947201 6.984585 5.404110 8.346109 7.963068 8.306518 1.774869 1.774838 0.000000 5.115063 3.347312 4.298472 2.679353 2.981718 4.229370 2.161882 6.135263 4.882967 5.367212 3.485540 1.092147 6.072691 5.905539 6.661588 6.352776 7.059945 6.917258 3.312860 2.479233 6.248342 7.101812 5.837421 5.252326 4.439274 5.715832 5.301641 6.258015 4.305357 3.785868 3.802056 0.000000 5.644973 3.975577 4.626726 2.661253 4.229656 4.394897 2.156306 6.168557 4.467706 5.762232 2.792083 1.094003 5.717543 5.210286 6.273387 5.322341 6.366276 5.917357 3.633047 3.061904 6.261687 7.207324 5.419344 4.742197 3.726978 6.010280 6.023980 6.550635 3.781936 2.592567 3.161145 1.778776 0.000000 5.840227 4.472608 5.578760 3.377525 4.345854 5.653101 2.150085 6.727807 6.000912 6.945099 2.807465 1.093774 6.319317 6.145639 6.579899 6.247813 6.674284 6.513050 4.842274 2.506729 7.051273 7.654211 6.905839 6.387717 5.292453 7.305322 6.976752 7.758962 3.804357 3.152542 2.628482 1.773672 1.775537 0.000000 3.950644 3.691822 3.145538 3.232347 5.169107 3.694737 4.397957 2.711308 2.980687 4.836578 4.262125 5.357486 2.149355 1.083792 3.393052 2.151244 3.869104 3.397400 4.318338 5.035250 2.396353 3.617444 2.671413 3.919634 2.454665 5.509911 5.521552 4.687280 3.907075 3.925991 5.327520 5.760356 5.106476 6.265490 0.000000 3.391903 4.893580 5.539830 4.773994 5.983105 6.821584 5.041355 2.724878 6.840293 7.886110 4.492615 6.549818 2.153958 3.394823 1.085593 3.871044 2.150513 3.399807 7.172124 4.906173 3.760935 2.591830 6.687026 7.889203 6.264396 8.839584 8.070891 7.777844 3.419237 4.974310 5.062176 7.080647 6.916991 7.010065 4.290127 0.000000 5.838014 5.537320 5.344680 4.444697 6.915502 5.609022 5.011101 4.663062 4.574345 6.910224 4.180252 5.799520 3.404120 2.149732 3.870156 1.084720 3.398029 2.153571 5.946785 5.844444 4.702442 5.423477 4.488917 5.166559 3.676665 7.375425 7.668501 6.897109 3.934349 3.427825 4.987365 6.551084 5.308004 6.443522 2.473400 4.955746 0.000000 5.473235 6.401052 7.026640 5.665266 7.542509 8.023305 5.582894 4.669758 7.672675 9.305253 4.412880 6.915521 3.405479 3.869993 2.149003 3.397035 1.084677 2.155293 8.257194 5.731171 5.524217 4.798648 7.600890 8.580326 6.838724 10.110722 9.668886 9.280937 3.446834 4.590628 4.699864 7.737270 7.067446 7.168492 4.953774 2.473107 4.296531 0.000000 6.429742 6.664195 6.957122 5.533725 7.936978 7.544397 5.571549 5.389954 6.781996 8.915015 4.256757 6.573100 3.888973 3.399935 3.399669 2.154000 2.155655 1.084575 7.759809 6.158662 5.881711 5.871470 6.749680 7.476638 5.826137 9.511065 9.510307 8.932730 3.712842 3.816366 4.658215 7.502572 6.333641 6.897515 4.294218 4.295297 2.484093 2.484283 0.000000 C13H21O3PS 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0682,-.7244,2.2462;-1.3502,.2318,.8875;-1.8847,-.9672,-.0182;-.5111,1.085,-.1802;-2.3608,1.0326,1.6428;-2.7656,-.7172,-1.1899;-.0331,2.452,.1209;.8995,-1.9097,1.1692;-1.9655,-1.0271,-2.4393;-3.9868,-1.5926,-.9978;1.408,2.5159,-.343;-.9545,3.4286,-.5858;1.9457,-1.2782,.2977;1.7458,-1.1758,-1.0818;3.1405,-.7982,.8479;2.7213,-.6057,-1.8991;4.1153,-.2273,.0336;3.9076,-.1289,-1.344;-3.0523,.3377,-1.1747;-.0881,2.5998,1.203;.1762,-2.4821,.591;1.3496,-2.5727,1.9108;-1.6319,-2.0685,-2.4305;-2.592,-.8725,-3.3225;-1.0943,-.3742,-2.5138;-4.6784,-1.4504,-1.833;-4.5035,-1.3349,-.0706;-3.699,-2.6471,-.9607;2.0156,1.7735,.1763;1.4724,2.3308,-1.4183;1.8163,3.5092,-.1364;-1.9802,3.3252,-.2254;-.9385,3.2516,-1.6653;-.6227,4.4537,-.3973;.8217,-1.5396,-1.5156;3.3046,-.8711,1.9185;2.5509,-.5303,-2.9677;5.0367,.1406,.4719;4.6658,.3175,-1.9781; 0.4594641 0.2641182 0.2504150 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= 907 RedAO= T EigKep= 1.49D-06 NBF= 907 NBsUse= 906 1.00D-06 EigRej= 9.45D-07 NBFU= 906 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= 1004 1004 1004 1004 1004 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.67294352284 -1473.75426092703 -0.081317404190 -1473.75320673120 0.001054195832 -1473.75590735054 -0.002700619340 -1473.75594966855 -0.000042318009 -1473.75596046228 -0.000010793727 -1473.75596126675 -0.000000804469 -1473.75596134159 -0.000000074839 -1473.75596134967 -0.000000008083 -1473.75596135013 -0.000000000457 -1473.75596135001 0.000000000121 -1473.75596135006 -0.000000000052 -1473.75596135 12 1.469050364194e+03 -7.005724465532e+03 2.295441013908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413499480 LenY= 1412468240 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. PT25873S 2024-09-21T11:08:27.000 -88.85795 -77.17227 -19.15358 -19.15068 -19.09335 -10.23787 -10.23392 -10.21006 -10.18788 -10.17533 -10.17483 -10.17456 -10.17406 -10.17375 -10.15766 -10.15740 -10.15556 -10.15327 -7.94374 -6.64970 -5.90693 -5.90376 -5.89866 -4.81253 -4.81207 -4.81024 -1.07773 -1.03005 -0.97059 -0.86491 -0.80662 -0.79153 -0.78278 -0.74924 -0.74153 -0.69358 -0.69065 -0.66906 -0.62403 -0.60940 -0.59904 -0.58630 -0.55683 -0.53040 -0.51597 -0.48435 -0.46908 -0.46085 -0.45894 -0.45652 -0.44580 -0.43790 -0.42558 -0.42342 -0.42043 -0.41048 -0.40581 -0.39619 -0.39062 -0.38988 -0.38664 -0.38118 -0.36795 -0.36572 -0.36408 -0.35308 -0.34586 -0.34048 -0.33764 -0.33452 -0.33104 -0.30961 -0.30452 -0.30141 -0.26584 -0.25916 -0.24916 -0.03211 -0.01864 -0.00513 0.00299 0.00999 0.01497 0.02214 0.02538 0.03083 0.03443 0.03598 0.04202 0.04895 0.05015 0.05331 0.05333 0.05900 0.06160 0.06534 0.06823 0.07175 0.07445 0.07653 0.08165 0.08648 0.08844 0.09348 0.09621 0.09888 0.10190 0.10726 0.11010 0.11105 0.11390 0.11776 0.12363 0.12549 0.12843 0.13348 0.13497 0.13922 0.14305 0.14421 0.14706 0.14874 0.15026 0.15705 0.16455 0.16812 0.16942 0.17116 0.17299 0.17412 0.17667 0.18154 0.18454 0.18609 0.18960 0.19420 0.19569 0.20046 0.20249 0.20444 0.20785 0.20895 0.21480 0.21673 0.21754 0.22067 0.22465 0.22997 0.23247 0.23318 0.23529 0.23911 0.24007 0.24312 0.24560 0.25029 0.25249 0.25366 0.25828 0.26141 0.26476 0.26744 0.27001 0.27255 0.28406 0.28562 0.28926 0.29080 0.29332 0.29416 0.29863 0.29985 0.30516 0.31054 0.31382 0.31530 0.31793 0.32068 0.33068 0.33333 0.33415 0.33891 0.34108 0.34604 0.34911 0.35328 0.35695 0.36085 0.37027 0.37116 0.37513 0.37993 0.38295 0.38687 0.38919 0.39471 0.40179 0.40350 0.41146 0.41730 0.42102 0.42404 0.42920 0.43425 0.44190 0.44351 0.44854 0.45417 0.45798 0.46419 0.46428 0.46851 0.47359 0.47482 0.48349 0.48828 0.49039 0.49308 0.49946 0.50733 0.51046 0.51336 0.51938 0.52450 0.53017 0.53130 0.53340 0.54238 0.54395 0.54669 0.55495 0.55653 0.56159 0.56779 0.57107 0.57283 0.57666 0.58007 0.58156 0.58456 0.59366 0.59588 0.59788 0.60345 0.60432 0.60967 0.61310 0.61860 0.62345 0.63109 0.63293 0.63771 0.63896 0.64326 0.64378 0.64629 0.65135 0.66101 0.66559 0.66860 0.67440 0.67755 0.68391 0.68824 0.69113 0.69720 0.70057 0.70489 0.70906 0.71780 0.71882 0.72643 0.72964 0.73643 0.74188 0.74737 0.75285 0.75586 0.76399 0.77173 0.77443 0.78484 0.79009 0.79130 0.79703 0.80545 0.81131 0.82081 0.82505 0.82986 0.83495 0.83873 0.84256 0.84686 0.85239 0.86183 0.86941 0.87182 0.88477 0.89017 0.89507 0.89868 0.90024 0.90959 0.91177 0.92523 0.93409 0.93658 0.93944 0.94227 0.95048 0.96452 0.97383 0.97582 0.98030 0.98841 0.99483 1.00981 1.01331 1.01435 1.02158 1.02430 1.03547 1.03760 1.04523 1.05489 1.06075 1.06290 1.07348 1.07578 1.08238 1.08964 1.09266 1.10176 1.10306 1.10990 1.11305 1.11870 1.12190 1.12437 1.12999 1.13248 1.14239 1.14380 1.14869 1.15790 1.15903 1.16366 1.16766 1.17384 1.18228 1.18376 1.18870 1.19073 1.19816 1.20093 1.20561 1.21110 1.21756 1.22027 1.22344 1.22406 1.22958 1.23390 1.23596 1.24428 1.24914 1.25419 1.25667 1.26297 1.27324 1.27793 1.28294 1.29278 1.29466 1.30100 1.30225 1.30380 1.31323 1.31635 1.31815 1.32309 1.33295 1.33466 1.34471 1.34679 1.35262 1.35479 1.36860 1.37053 1.37402 1.37908 1.38412 1.38704 1.39038 1.40011 1.40574 1.41102 1.41239 1.41663 1.42582 1.42806 1.43149 1.43503 1.44300 1.44520 1.44812 1.45777 1.46162 1.47007 1.47436 1.47717 1.48291 1.48873 1.49618 1.50844 1.51755 1.52103 1.52433 1.52575 1.53526 1.53765 1.54123 1.55148 1.55876 1.56178 1.57022 1.57781 1.58579 1.59041 1.60380 1.61026 1.61714 1.62907 1.63021 1.64075 1.64280 1.65692 1.66795 1.67295 1.68294 1.69733 1.70470 1.72225 1.72683 1.73500 1.73781 1.74574 1.75635 1.76319 1.76962 1.77417 1.79265 1.79293 1.80991 1.82565 1.83442 1.83988 1.86142 1.87095 1.87792 1.89568 1.89748 1.92041 1.92415 1.92828 1.94436 1.96310 1.96907 1.97095 1.98351 1.98536 1.99082 2.00769 2.00806 2.01536 2.02702 2.03273 2.04025 2.04970 2.05601 2.06119 2.06621 2.06965 2.07243 2.08426 2.10482 2.10839 2.11909 2.13346 2.14473 2.15059 2.15364 2.16802 2.17322 2.19019 2.21011 2.21453 2.22538 2.23956 2.25248 2.26479 2.27292 2.27903 2.29328 2.30842 2.31845 2.32555 2.33453 2.34783 2.36190 2.37273 2.37964 2.38834 2.40787 2.41640 2.42402 2.43652 2.44928 2.47677 2.49054 2.49445 2.51542 2.52385 2.54479 2.54882 2.57671 2.61181 2.63996 2.68016 2.69187 2.71334 2.73020 2.77556 2.77976 2.78354 2.78802 2.79410 2.80118 2.81752 2.82061 2.82186 2.83090 2.84191 2.84512 2.85539 2.86446 2.87676 2.88722 2.89339 2.90446 2.90568 2.92539 2.92883 2.95094 2.95397 2.95783 2.96680 2.97015 2.99178 3.00244 3.00850 3.02284 3.03834 3.04096 3.04515 3.05289 3.06330 3.07560 3.08983 3.09743 3.10337 3.11174 3.11871 3.12539 3.12961 3.13883 3.14637 3.15876 3.16449 3.17249 3.18014 3.18450 3.18642 3.20814 3.23222 3.23355 3.23476 3.24490 3.25525 3.26317 3.27169 3.27883 3.28236 3.28611 3.30093 3.30463 3.30904 3.31986 3.33507 3.34320 3.35109 3.36123 3.37204 3.38023 3.39237 3.40353 3.40924 3.41427 3.41821 3.42155 3.43693 3.44358 3.45278 3.46235 3.47846 3.49209 3.51971 3.54819 3.55158 3.56133 3.56707 3.57045 3.57307 3.58978 3.60253 3.61251 3.62400 3.63198 3.65627 3.66639 3.67058 3.68276 3.68710 3.69008 3.70030 3.71603 3.72129 3.72443 3.73139 3.73683 3.75139 3.76892 3.77783 3.79847 3.80463 3.81363 3.82655 3.83563 3.85723 3.86042 3.88424 3.88714 3.90089 3.91327 3.92799 3.93143 3.94586 3.94775 3.97807 3.99302 4.03369 4.04957 4.06064 4.10437 4.13362 4.14269 4.17819 4.18813 4.19180 4.19620 4.20596 4.21745 4.23075 4.26232 4.26725 4.28948 4.30012 4.30205 4.30946 4.31591 4.32951 4.33412 4.33559 4.33992 4.34424 4.34815 4.35610 4.35715 4.36815 4.37339 4.37739 4.39638 4.40811 4.41259 4.41879 4.42627 4.44111 4.45358 4.46429 4.47377 4.47791 4.49531 4.51608 4.52811 4.53794 4.54640 4.55282 4.55386 4.56130 4.56510 4.56723 4.57184 4.57487 4.58393 4.59155 4.60941 4.61325 4.62062 4.62873 4.63585 4.65912 4.68477 4.68836 4.71242 4.72491 4.74832 4.75817 4.76124 4.76705 4.78655 4.79710 4.80918 4.83386 4.83487 4.86486 4.87405 4.88379 4.89892 4.93054 4.95785 5.00598 5.01699 5.06970 5.09092 5.09800 5.11447 5.16583 5.18158 5.20526 5.22315 5.23446 5.25340 5.27118 5.30098 5.32302 5.33115 5.34764 5.38839 5.40776 5.41888 5.45155 5.49261 5.50738 5.51351 5.52543 5.53519 5.56742 5.57417 5.62906 5.66688 5.67601 5.70024 5.71443 5.77125 5.77969 5.78278 5.78764 5.78975 5.80977 5.81096 5.81478 5.81965 5.82390 5.83437 5.84610 5.86124 5.91081 5.92786 5.95492 5.96958 6.00430 6.02377 6.07251 6.23514 6.24993 6.31028 6.36612 6.49461 6.64182 7.11875 7.12840 7.15494 7.17016 7.17587 7.19270 7.19684 7.22185 7.26099 7.26463 7.29623 7.29998 7.30356 7.31591 7.32141 7.32494 7.33656 7.35135 7.37033 7.38984 7.45008 7.45209 7.46482 7.50316 7.51145 7.52434 7.52678 7.53014 7.56890 7.63679 7.64729 7.69947 7.70746 7.73245 7.78147 7.79312 7.80122 7.87145 7.90960 7.91238 7.92123 7.94061 7.96452 7.97362 7.97834 8.00281 8.01039 8.11007 8.11678 8.13562 8.17397 8.18064 8.24090 8.29825 8.31207 8.32942 8.34403 8.35627 8.39956 8.45816 8.48334 8.49406 8.51359 8.51963 8.54206 8.64586 9.38971 14.21031 14.26215 14.28547 14.39168 14.41576 14.44833 14.45534 14.47126 14.51073 14.52440 14.52926 14.58136 14.63137 14.74419 14.84382 14.89824 14.93220 15.10626 17.52619 17.85147 17.92246 23.96383 24.21960 24.24020 24.37712 24.43564 24.44104 24.56070 24.56158 24.95329 24.99016 25.37231 25.40899 25.79234 50.15224 50.20828 50.21807 164.45029 189.40234 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 S P O O O 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 H -0.595999 0.982508 -0.505100 -0.340940 -0.391712 0.275795 0.086826 -0.679713 -0.595842 -0.465481 -0.546353 -0.477939 1.658207 -0.358303 -0.681019 -0.372533 -0.353334 -0.258789 0.192343 0.183047 0.189630 0.179027 0.179571 0.168228 0.193382 0.166784 0.152315 0.169546 0.218768 0.169768 0.164680 0.162403 0.172451 0.165486 0.193178 0.149425 0.149481 0.149812 0.150398 -0.00000 3.3356 -0.8423 -5.1109 6.1609 -122.1127 -117.0044 -125.2850 8.2831 16.5127 -4.1233 -0.6453 4.4630 -3.8177 8.2831 16.5127 -4.1233 1.4406 22.9109 -30.2820 -7.6313 -1.9391 -36.1370 15.2550 -9.9706 4.1819 -4.3670 -3803.6488 -1741.4569 -1493.9294 149.7392 128.2352 32.9739 -11.7098 49.5655 -14.2344 -1030.9173 -884.4776 -562.1651 -41.5504 40.6658 18.5950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON34 ALCAMI 2024-09-21T00:00:00.000 0 Single Point iprobenfos CONF275 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7559614 RMSD=1.642e-09 Dipole=-1.2939523,0.1455086,-2.0444566 Quadrupole=-0.4471981,3.994807,-3.5476089,5.0709568,-12.7379695,2.3125362 PG=C01 [X(C13H21O3P1S1)] 0 0.0306787742 0.913566876 2.1936620705 0 1.3514263451 -0.1127373595 0.9262442867 0 1.8697588238 1.0260269917 -0.0627512668 0 0.54574615 -1.0647354966 -0.0819868842 0 2.3704570853 -0.8292303175 1.7516682499 0 2.7709494864 0.7082890878 -1.2021748501 0 0.0954492254 -2.415795134 0.3178007568 0 -0.9501680926 1.9897341351 1.0185171909 0 1.9799172112 0.9027088422 -2.4802622571 0 3.96921822 1.6246664481 -1.0643993535 0 -1.3377914998 -2.5492275074 -0.155560117 0 1.0479118682 -3.4212638183 -0.3019643009 0 -1.9705305526 1.2687230422 0.186552031 0 -1.7508157721 1.0660818395 -1.1787521006 0 -3.1608860244 0.8038613731 0.7588933672 0 -2.7025078987 0.4122053148 -1.9605263586 0 -4.1118741451 0.1493525821 -0.0198597459 0 -3.8844788751 -0.04897799 -1.3835195198 0 3.0815041011 -0.335238674 -1.1030099587 0 0.1401268675 -2.4791890642 1.4085895479 0 -0.232989077 2.5334409883 0.4060220605 0 -1.4247607704 2.696495757 1.7021371544 0 1.6223287381 1.9335368551 -2.5549290995 0 2.620965502 0.696143326 -3.3421818553 0 1.124851643 0.2254879809 -2.5140223884 0 4.6743920447 1.4357070937 -1.8787159821 0 4.4798840383 1.4509825986 -0.1146381515 0 3.6568113463 2.6717923232 -1.1114151423 0 -1.9688624789 -1.7841280344 0.2986861959 0 -1.3928184198 -2.4484314455 -1.2424836262 0 -1.7258005592 -3.5333827638 0.122087409 0 2.0663563633 -3.2661724168 0.060668267 0 1.0415507769 -3.327586373 -1.391930914 0 0.7373758117 -4.4365464061 -0.0390760239 0 -0.8298289538 1.4177076847 -1.6290280297 0 -3.3402143598 0.9543764342 1.818939475 0 -2.5169102216 0.2595065544 -3.0182856967 0 -5.0300938175 -0.2058845347 0.4353356424 0 -4.624179045 -0.5604409112 -1.9897799397