Gaussian 16 GINC-DEPAZ16 APULGAR Optimization iprobenfos CONF274 octanol EM64L-G16RevC.01 17-Dec-2022 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 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:-.1928,.8707,2.2329;1.2265,-.1513,1.0798;1.8722,1.0145,.191;.4953,-1.0314,-.0507;2.1309,-.9324,1.9759;2.869,.6668,-.8522;.0096,-2.3886,.263;-1.0351,1.995,.9961;2.2022,.8193,-2.207;4.0488,1.5944,-.6327;-1.3475,-2.5205,-.402;1.0456,-3.3796,-.2394;-1.9512,1.3089,.0224;-3.2029,.8283,.4328;-1.569,1.1512,-1.315;-4.0552,.204,-.4777;-2.4215,.528,-2.2284;-3.6658,.0515,-1.8123;3.1767,-.3726,-.6969;-.0946,-2.4755,1.3501;-.2531,2.5629,.4902;-1.587,2.6782,1.6481;1.8546,1.8481,-2.3478;2.9205,.5863,-3;1.3516,.1399,-2.2969;3.7369,2.6393,-.733;4.8258,1.3907,-1.3764;4.4732,1.4481,.3646;-1.2586,-2.3819,-1.4839;-1.7572,-3.5178,-.2116;-2.0434,-1.7749,-.0112;1.1937,-3.259,-1.3179;.7089,-4.4035,-.0469;2.0019,-3.2275,.2682;-3.5078,.9451,1.4698;-.6008,1.519,-1.6396;-5.0238,-.1611,-.148;-2.1113,.4137,-3.2633;-4.3298,-.4344,-2.5215; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4608193/Gau-20358.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4608193/" oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF2 chk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF274/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 CONF274 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) 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 2.0948 1.8717 1.6019 1.6085 1.4937 1.4842 1.4752 1.5176 1.5167 1.0951 1.5171 1.5191 1.0955 1.5028 1.0909 1.0938 1.095 1.095 1.0923 1.095 1.0947 1.0937 1.0944 1.0948 1.0922 1.0952 1.0949 1.0934 1.4022 1.3998 1.3947 1.0872 1.3963 1.0853 1.3986 1.0864 1.3958 1.0864 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 103.5472 102.9121 110.231 109.5812 101.0413 117.9928 114.2518 119.3551 120.2368 107.9924 106.1032 108.142 114.1739 110.2078 109.9614 106.3357 107.7773 108.3806 114.1024 110.0601 109.9555 115.3575 107.2499 102.031 111.9721 111.3324 108.2437 110.4055 109.6909 110.6804 108.364 109.055 108.5902 110.4134 109.8725 110.6137 108.5142 108.7658 108.6077 110.466 109.7371 110.7215 108.521 108.6054 108.7359 110.2463 110.0096 110.6216 108.5231 108.882 108.5055 120.7325 120.2659 118.9993 120.5215 119.5151 119.9634 120.5647 119.4198 120.0155 120.1066 119.8097 120.0835 120.1082 119.7179 120.1739 119.6995 120.1044 120.196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44.5989 -62.4923 170.9437 72.3261 -53.174 -166.8361 -175.2685 -61.302 63.9843 -85.3717 166.2944 38.5307 106.82 -130.3664 -12.4287 138.4744 -98.7833 20.1774 59.635 178.9858 -61.2121 -58.1039 61.2469 -178.951 177.5655 -63.0838 56.7184 -60.2231 -179.879 60.2229 58.5928 -61.0631 179.0388 -176.945 63.3991 -56.499 59.8308 179.4422 -60.5192 -58.8333 60.7782 -179.1833 177.0143 -63.3743 56.6643 -58.9473 -178.596 61.5398 58.8937 -60.755 179.3808 -176.8978 63.4535 -56.4107 73.8215 -106.7453 -163.1491 16.284 -41.8185 137.6146 179.3599 -0.64 -0.0804 179.9197 -179.2825 0.6753 0.1605 -179.8818 0.0313 -179.7933 -179.9688 0.2066 -0.1918 179.9436 179.8507 -0.0139 -0.0606 -179.9784 179.7635 -0.1543 0.1402 -179.942 -179.9958 -0.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1772.6409295044 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= 1.56D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 14 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00438 0.00500 0.00541 0.00543 0.00585 0.00786 0.01056 0.01281 0.01700 0.02051 0.02107 0.02127 0.02132 0.02139 0.02143 0.02197 0.02227 0.03041 0.03994 0.04401 0.04741 0.05120 0.05240 0.05693 0.05699 0.05715 0.05729 0.05822 0.05827 0.05834 0.05844 0.06236 0.07168 0.07705 0.08088 0.12073 0.12523 0.13627 0.14260 0.14348 0.15844 0.15933 0.15986 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16010 0.16025 0.16037 0.16144 0.16233 0.16793 0.17669 0.18309 0.19266 0.19756 0.20770 0.21506 0.22001 0.22005 0.22460 0.23538 0.24572 0.25059 0.25444 0.30050 0.30600 0.30689 0.30907 0.31982 0.32484 0.34185 0.34217 0.34232 0.34237 0.34239 0.34257 0.34268 0.34304 0.34314 0.34353 0.34392 0.34416 0.34467 0.34558 0.34669 0.34829 0.34873 0.35154 0.35232 0.35242 0.35431 0.36027 0.37200 0.41797 0.41847 0.44214 0.45657 0.46183 0.46199 0.48803 0.50648 0.59186 0.78701 -4.93988693e-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 3.96571 3.53597 3.01386 3.03062 2.82392 2.81016 2.79524 2.86407 2.86253 2.06597 2.86345 2.86732 2.06650 2.83657 2.05721 2.06325 2.06668 2.06708 2.06223 2.06688 2.06671 2.06404 2.06542 2.06681 2.06142 2.06737 2.06694 2.06386 2.64603 2.64116 2.63156 2.05147 2.63509 2.04807 2.63927 2.04974 2.63391 2.04982 2.04955 1.80481 1.80277 1.93241 1.90720 1.76937 2.05240 1.98802 2.11704 2.12378 1.87806 1.85505 1.88241 1.99540 1.92537 1.92247 1.85869 1.87946 1.88610 1.99083 1.92318 1.92130 2.01330 1.87050 1.77919 1.95615 1.94174 1.89162 1.92745 1.91174 1.93419 1.89210 1.90353 1.89402 1.92763 1.91539 1.93129 1.89397 1.89986 1.89496 1.92853 1.91293 1.93408 1.89397 1.89683 1.89672 1.92470 1.91635 1.93439 1.89367 1.90082 1.89311 2.10690 2.09927 2.07694 2.10366 2.08695 2.09257 2.10408 2.08565 2.09345 2.09621 2.09134 2.09563 2.09651 2.08971 2.09695 2.08896 2.09637 2.09785 0.76467 -1.11719 2.96260 1.29280 -0.89891 -2.88418 -3.06663 -1.06421 1.11501 -1.45228 2.92715 0.70531 1.93207 -2.20635 -0.14497 2.35233 -1.78866 0.28633 1.03908 3.12172 -1.07226 -1.01688 1.06576 -3.12822 3.08840 -1.11214 0.97706 -1.05623 3.13960 1.04872 1.01282 -1.07454 3.11776 -3.09093 1.10490 -0.98598 1.06245 -3.13436 -1.04111 -1.00814 1.07823 -3.11170 3.10393 -1.09289 1.00036 -1.04186 -3.12764 1.06439 1.01686 -1.06891 3.12311 -3.09419 1.10322 -0.98794 1.28295 -1.87222 -2.85333 0.27469 -0.73228 2.39574 3.12827 -0.01566 0.00008 3.13934 -3.12711 0.01921 0.00114 -3.13573 -0.00014 -3.14139 -3.13939 0.00254 -0.00231 -3.13846 3.13454 -0.00160 -0.00101 3.13950 3.14024 -0.00243 0.00223 -3.13829 3.13835 -0.00216 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00006 0.00005 0.00005 0.00003 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 0.00007 0.00007 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00005 0.00004 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.96574 3.53598 3.01385 3.03060 2.82393 2.81016 2.79524 2.86407 2.86253 2.06597 2.86345 2.86732 2.06650 2.83657 2.05721 2.06325 2.06668 2.06708 2.06223 2.06688 2.06671 2.06404 2.06542 2.06681 2.06142 2.06737 2.06694 2.06386 2.64603 2.64116 2.63156 2.05147 2.63509 2.04807 2.63927 2.04974 2.63391 2.04983 2.04955 1.80480 1.80275 1.93241 1.90720 1.76938 2.05241 1.98802 2.11704 2.12379 1.87806 1.85505 1.88241 1.99540 1.92537 1.92247 1.85869 1.87947 1.88610 1.99083 1.92318 1.92130 2.01328 1.87050 1.77920 1.95615 1.94174 1.89162 1.92745 1.91174 1.93419 1.89211 1.90352 1.89402 1.92763 1.91539 1.93129 1.89397 1.89986 1.89496 1.92853 1.91293 1.93408 1.89397 1.89684 1.89672 1.92470 1.91635 1.93439 1.89367 1.90083 1.89311 2.10691 2.09927 2.07693 2.10366 2.08695 2.09257 2.10408 2.08564 2.09345 2.09621 2.09134 2.09563 2.09651 2.08971 2.09695 2.08896 2.09637 2.09785 0.76473 -1.11714 2.96265 1.29283 -0.89888 -2.88415 -3.06662 -1.06420 1.11503 -1.45236 2.92709 0.70523 1.93201 -2.20640 -0.14502 2.35240 -1.78858 0.28641 1.03915 3.12180 -1.07218 -1.01681 1.06584 -3.12814 3.08847 -1.11206 0.97714 -1.05618 3.13964 1.04876 1.01287 -1.07449 3.11781 -3.09088 1.10495 -0.98594 1.06247 -3.13435 -1.04110 -1.00813 1.07824 -3.11170 3.10394 -1.09288 1.00037 -1.04187 -3.12764 1.06438 1.01686 -1.06892 3.12310 -3.09420 1.10321 -0.98795 1.28290 -1.87227 -2.85339 0.27463 -0.73233 2.39569 3.12827 -0.01566 0.00008 3.13934 -3.12711 0.01920 0.00114 -3.13573 -0.00014 -3.14139 -3.13939 0.00254 -0.00230 -3.13845 3.13454 -0.00160 -0.00101 3.13950 3.14024 -0.00243 0.00223 -3.13829 3.13835 -0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000337 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.401535e-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 1.8712 1.5949 1.6037 1.4944 1.4871 1.4792 1.5156 1.5148 1.0933 1.5153 1.5173 1.0935 1.501 1.0886 1.0918 1.0936 1.0939 1.0913 1.0937 1.0937 1.0922 1.093 1.0937 1.0909 1.094 1.0938 1.0921 1.4002 1.3976 1.3926 1.0856 1.3944 1.0838 1.3966 1.0847 1.3938 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 39 103.4081 103.2912 110.7187 109.2747 101.3777 117.594 113.9054 121.2974 121.6837 107.6047 106.2866 107.8541 114.3279 110.3156 110.1496 106.4953 107.6853 108.0658 114.0661 110.1902 110.0822 115.3533 107.1719 101.9401 112.0791 111.2533 108.3819 110.4347 109.5344 110.8212 108.4095 109.064 108.5195 110.4453 109.7435 110.6549 108.5163 108.8541 108.5732 110.4968 109.6027 110.8147 108.5166 108.6804 108.6742 110.2773 109.7988 110.8325 108.4994 108.9092 108.4673 120.7168 120.2791 118.9997 120.5311 119.5733 119.8955 120.5549 119.4987 119.9458 120.1041 119.825 120.0709 120.1212 119.7317 120.1463 119.6889 120.1131 120.198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43.8125 -64.0102 169.7444 74.0719 -51.5038 -165.2513 -175.7048 -60.9749 63.8854 -83.2097 167.7134 40.4111 110.6992 -126.4143 -8.3059 134.7784 -102.4826 16.4054 59.5348 178.8615 -61.436 -58.2629 61.0638 -179.2337 176.9523 -63.721 55.9815 -60.5174 179.8858 60.0871 58.0302 -61.5666 178.6347 -177.097 63.3062 -56.4925 60.8741 -179.5857 -59.6515 -57.7619 61.7783 -178.2875 177.8419 -62.6179 57.3163 -59.6945 -179.2004 60.9848 58.2619 -61.244 178.9412 -177.2841 63.2099 -56.6048 73.5076 -107.2701 -163.4837 15.7385 -41.9563 137.266 179.2367 -0.897 0.0047 179.8709 -179.17 1.1004 0.0655 -179.6641 -0.0082 -179.9885 -179.874 0.1457 -0.1323 -179.8202 179.5961 -0.0919 -0.0579 179.8803 179.9223 -0.1394 0.1277 -179.8105 179.8143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0470057658 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.094828 0.000000 2.907568 1.601867 0.000000 3.050574 1.608504 2.477941 0.000000 2.952415 1.493691 2.653897 2.606171 0.000000 4.351277 2.664534 1.484182 3.026693 3.331723 0.000000 3.813692 2.674605 3.880182 1.475240 3.090996 4.330757 0.000000 1.871667 3.119026 3.172062 3.549217 4.421916 4.519096 4.565623 0.000000 5.044885 3.563269 2.428462 3.314850 4.535379 1.517608 4.604248 4.703455 0.000000 5.169686 3.734333 2.398355 4.456557 4.107010 1.516748 5.742960 5.353410 2.547329 0.000000 4.447029 3.799261 4.818175 2.395150 4.502861 5.304780 1.517055 4.737310 5.197403 6.790122 0.000000 5.070581 3.492155 4.491891 2.419222 3.474791 4.480401 1.519145 5.894266 4.779111 5.823642 2.547848 0.000000 2.858424 3.653509 3.838463 3.386375 5.050103 4.940798 4.192161 1.502767 4.739289 6.042384 3.899826 5.570586 0.000000 3.507576 4.582315 5.084278 4.167548 5.825011 6.208453 4.549421 2.525480 6.015292 7.369440 3.918336 6.017281 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6.976986 3.152602 2.628472 3.804360 1.775537 0.000000 5.114907 3.347316 4.298619 2.679350 2.981682 4.229571 2.161878 6.135267 4.883132 5.367447 3.485535 1.092146 6.072653 6.661563 5.905493 7.059916 6.352727 6.917218 3.313089 2.479243 6.248551 7.101729 5.837559 5.252554 4.439390 6.258242 5.716060 5.301899 3.785866 3.802044 4.305354 1.778772 1.773673 0.000000 3.392169 4.893740 5.539819 4.774020 5.983455 6.821615 5.041306 2.724875 6.840403 7.886099 4.492456 6.549761 2.153960 1.085593 3.394827 2.150513 3.871046 3.399807 7.172172 4.906145 3.760897 2.591697 6.687084 7.889345 6.264611 7.777837 8.839599 8.070822 4.974102 5.062006 3.419064 6.916928 7.009968 7.080639 0.000000 3.950508 3.691511 3.144940 3.232269 5.168770 3.694323 4.397994 2.711308 2.980516 4.836069 4.262313 5.357565 2.149357 3.393054 1.083790 3.869106 2.151241 3.397398 4.318035 5.035206 2.396404 3.617532 2.671108 3.919594 2.454772 4.686705 5.509515 5.520969 3.926235 5.327727 3.907265 5.106649 6.265620 5.760320 4.290131 0.000000 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2.484285 2.484092 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 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0.4594467 0.2641261 0.2504228 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 -1.29921804e+00 -2.02006301e-01 1.98286900e+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 -0.000887958 0.000391761 0.001427368 -0.002008255 0.003506672 -0.003225731 -0.000220332 -0.004409194 0.001946447 0.002376805 0.000777103 0.003647167 0.000115284 0.000568309 -0.000766732 0.002329349 0.001066607 -0.002239218 -0.001342752 -0.002703009 -0.000630658 0.000137152 0.001130990 -0.001087021 -0.000374795 0.000194020 -0.000138363 0.000148865 0.000063690 0.000270285 -0.000048101 0.000135483 -0.000097530 0.000199812 -0.000183354 -0.000108605 -0.000653811 -0.000701763 -0.000566532 0.000334449 0.000119323 -0.000734696 -0.000843563 0.000263560 0.000462080 0.000539232 0.000475977 -0.000167676 -0.000220350 0.000310323 0.000761576 0.000355680 0.000453576 0.000428941 -0.000478660 0.001012133 0.000098373 0.000017533 0.000267292 -0.001175683 -0.000892375 -0.000884184 0.000650839 0.000545564 -0.001038674 -0.000530478 0.000305170 -0.000806931 0.000123381 -0.000360955 0.000075800 0.000745673 0.000779994 0.000638247 -0.000221278 0.000179117 -0.000772661 -0.000024256 -0.000577132 0.000056154 0.000488813 -0.000289795 0.000084120 -0.000806766 0.000022983 -0.000220282 0.000870442 0.000341351 0.000719330 0.000009136 0.000623464 -0.000685827 -0.000349785 -0.000224730 -0.000108983 0.000748938 0.000150439 0.000791173 -0.000020995 -0.000663971 -0.000443927 -0.000565444 0.000215199 -0.000242842 -0.001104161 -0.001120243 -0.000636254 0.000317283 0.001075953 0.000292516 -0.000356225 -0.000326207 -0.000009613 0.001132640 0.000740589 0.000453339 0.000788454 0.004409194 0.001032994 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.66730834179 -1473.66730898865 -0.000000646864 -1473.66730899270 -0.000000004045 -1473.66730899314 -0.000000000445 -1473.66730899361 -0.000000000472 -1473.66730899361 0.000000000007 -1473.66730899358 0.000000000030 -1473.66730899 7 1.469342523178e+03 -7.005388924781e+03 2.294897703767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830521680 LenY= 2830211988 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) PT87682.700S 2022-12-17T11:25:22.000 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 0.135323 -0.290189 -0.070785 0.011787 -0.246363 -0.018312 0.008651 -0.855035 -0.488664 -0.482231 -0.597900 -0.396745 1.322497 -0.967865 -0.211597 -0.144435 -0.275399 -0.178623 0.215292 0.208740 0.258211 0.242542 0.167542 0.164262 0.172680 0.166600 0.166828 0.169281 0.167459 0.164170 0.182899 0.165463 0.166460 0.170392 0.157072 0.166109 0.158612 0.158049 0.157220 -0.00000 -88.86006 -77.18917 -19.15534 -19.15249 -19.09683 -10.24001 -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 -5.91046 -5.90681 -5.90079 -4.83293 -4.83235 -4.83109 -1.08565 -1.03563 -0.97929 -0.86670 -0.80997 -0.79383 -0.78472 -0.75063 -0.74459 -0.69426 -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 -0.41184 -0.40767 -0.39783 -0.39116 -0.39046 -0.38742 -0.38207 -0.36913 -0.36649 -0.36457 -0.35395 -0.34704 -0.34205 -0.33893 -0.33581 -0.33204 -0.31060 -0.30613 -0.30220 -0.26625 -0.25935 -0.24960 -0.03170 -0.01825 -0.00561 0.00447 0.01044 0.01643 0.02313 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 0.08834 0.08907 0.09566 0.09938 0.10181 0.10314 0.10949 0.11255 0.11351 0.11693 0.11981 0.12528 0.12615 0.13081 0.13687 0.13751 0.14188 0.14667 0.14766 0.15132 0.15258 0.15321 0.15966 0.16827 0.17132 0.17362 0.17545 0.17701 0.17771 0.18194 0.18590 0.18808 0.19171 0.19381 0.20034 0.20382 0.20451 0.20908 0.21092 0.21424 0.21465 0.22158 0.22382 0.22456 0.22900 0.23332 0.23605 0.23798 0.24181 0.24453 0.24576 0.24933 0.25040 0.25267 0.25915 0.26039 0.26720 0.26864 0.27257 0.27337 0.27712 0.27959 0.28264 0.29239 0.29790 0.30012 0.30557 0.30886 0.31046 0.31777 0.32179 0.32519 0.32961 0.33217 0.33595 0.34087 0.34751 0.35019 0.35447 0.35755 0.36350 0.36963 0.37531 0.37776 0.38240 0.39291 0.39863 0.40676 0.40992 0.41715 0.42352 0.43545 0.45075 0.45513 0.46447 0.47730 0.48055 0.48730 0.49447 0.49946 0.51378 0.52221 0.52730 0.53551 0.54608 0.54906 0.55133 0.55947 0.56188 0.57181 0.57397 0.57750 0.58546 0.59152 0.59993 0.60965 0.61800 0.62411 0.63121 0.63478 0.64159 0.65013 0.65733 0.66440 0.66677 0.67075 0.67809 0.68136 0.68562 0.68764 0.69894 0.70439 0.70511 0.70949 0.71412 0.71514 0.72091 0.72831 0.73714 0.74243 0.74553 0.74921 0.75384 0.75935 0.76700 0.77288 0.78069 0.78260 0.78683 0.79623 0.80339 0.81775 0.82076 0.83433 0.84148 0.85053 0.85870 0.85942 0.86663 0.87275 0.88729 0.89079 0.90552 0.92968 0.93495 0.95406 0.96354 0.96930 0.97323 0.98185 0.98748 1.00089 1.01525 1.01989 1.02929 1.03292 1.04507 1.05669 1.06572 1.07326 1.08615 1.09651 1.11690 1.12336 1.13163 1.14087 1.14667 1.15157 1.17005 1.17713 1.18445 1.19842 1.22228 1.22586 1.23936 1.25129 1.27496 1.28484 1.30350 1.30996 1.33553 1.35946 1.39278 1.42709 1.44243 1.44412 1.45980 1.47094 1.47341 1.47515 1.48378 1.49036 1.49559 1.50296 1.51479 1.52089 1.52654 1.53825 1.54887 1.55776 1.56508 1.57021 1.57133 1.57464 1.58971 1.59459 1.60192 1.60705 1.61767 1.63001 1.63758 1.64157 1.64691 1.65159 1.65825 1.66612 1.67249 1.67431 1.68177 1.68739 1.70350 1.71359 1.72052 1.73699 1.74910 1.76454 1.77082 1.77693 1.78189 1.78869 1.79076 1.79728 1.80610 1.81213 1.82469 1.83935 1.84426 1.86903 1.87251 1.88278 1.89430 1.90462 1.91288 1.92258 1.93396 1.94143 1.95268 1.95734 1.96251 1.96964 1.97413 1.98392 1.98856 2.00425 2.01259 2.04539 2.04877 2.06939 2.07256 2.07992 2.09370 2.09771 2.11257 2.12479 2.13770 2.16660 2.19043 2.19427 2.21521 2.24039 2.27106 2.28242 2.31037 2.32489 2.33277 2.36233 2.36401 2.37075 2.38797 2.39162 2.39925 2.42241 2.43455 2.45559 2.48661 2.49538 2.50898 2.51802 2.52010 2.53528 2.53761 2.54186 2.54577 2.55443 2.57214 2.58903 2.59605 2.60755 2.61194 2.61825 2.63569 2.63896 2.64741 2.66926 2.68106 2.69051 2.70777 2.70922 2.72279 2.73143 2.74173 2.75601 2.76187 2.76951 2.77815 2.78892 2.80854 2.81251 2.81998 2.83506 2.84854 2.85544 2.85932 2.86983 2.87250 2.88329 2.90131 2.90556 2.91655 2.93055 2.93691 2.94508 2.94679 2.95156 2.96568 2.97804 2.98406 3.00404 3.02700 3.04693 3.07962 3.09411 3.10740 3.11478 3.12910 3.17165 3.18410 3.19859 3.21395 3.25290 3.29610 3.36649 3.40026 3.41684 3.43444 3.46756 3.53238 3.55524 3.59014 3.63798 3.70367 3.78094 3.79183 3.79450 3.80551 3.81058 3.85180 3.85855 3.86091 3.86603 3.94987 3.96765 3.99842 4.03803 4.13921 4.15521 4.17036 4.17990 4.29515 4.30662 4.31212 4.84794 5.08664 5.09981 5.12085 5.14271 5.17841 5.21625 5.28065 5.46067 5.53783 7.31308 7.96691 13.99737 14.01745 14.12140 17.36578 17.48249 17.49774 23.64406 23.80827 23.82080 23.87406 23.96486 23.97154 23.97503 23.98107 23.98995 23.99708 24.07637 24.09881 24.19481 49.92976 49.93638 49.95036 163.42659 189.16001 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 0.126506 -0.253890 -0.073622 0.003191 -0.262378 -0.027374 0.005306 -0.842222 -0.487409 -0.478040 -0.599063 -0.387954 1.327766 -0.999576 -0.228886 -0.131938 -0.255821 -0.176076 0.212687 0.207463 0.257207 0.242633 0.168356 0.165413 0.170349 0.166747 0.166841 0.169783 0.167578 0.164257 0.183541 0.165529 0.166771 0.169815 0.156869 0.167038 0.158247 0.157502 0.156854 -0.00000 -1.31198994e+00 -2.85148341e-01 2.02614879e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3347 -0.7248 5.1500 6.1780 -122.3739 -117.4798 -125.7289 -8.3442 16.7550 4.1447 -0.5130 4.3810 -3.8680 -8.3442 16.7550 4.1447 -3.0922 24.3733 32.0592 7.0686 -1.6292 37.4251 -16.0194 -10.2992 -3.8053 -4.3810 -3803.5898 -1740.8154 -1495.9790 -154.2357 132.5603 -33.8705 11.8920 51.3812 14.8331 -1034.6360 -884.8157 -563.5175 42.9212 42.1329 -19.3693 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1473.667309 8.238E-9 3.627E-6 2.5850138,3.6841137,-6.2691275,5.0780149,-12.1078814,3.2410192 C01 [X(C13H21O3P1S1)] -1.0553947 0.1559408 -2.1839713 -0.000001103 0.000009076 0.000000455 0.000002511 0.000000347 -0.000010458 -0.000000190 0.000000498 -0.000000741 0.000000090 0.000002205 0.000004739 0.000000305 0.000003976 0.000003604 -0.000001665 -0.000001113 -0.000003843 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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:-.2042,.8742,2.2037;1.2349,-.1483,1.0691;1.8744,1.0006,.1665;.5332,-1.0689,-.0409;2.147,-.8957,1.9871;2.8919,.6904,-.8726;.0235,-2.42,.2793;-1.0348,1.9872,.9496;2.2499,.9207,-2.226;4.0796,1.5855,-.5848;-1.3502,-2.5225,-.3519;1.0252,-3.4284,-.2517;-1.9661,1.2978,-.0045;-3.2186,.8407,.4232;-1.5992,1.1174,-1.341;-4.0861,.2157,-.4691;-2.467,.4931,-2.2363;-3.7116,.0395,-1.803;3.1758,-.3595,-.7608;-.0537,-2.5044,1.3669;-.2471,2.5313,.4313;-1.5728,2.6881,1.591;1.9164,1.9581,-2.3189;2.9797,.7205,-3.0158;1.395,.2574,-2.3678;3.7881,2.638,-.6449;4.868,1.401,-1.3199;4.4796,1.3864,.4119;-1.2833,-2.4006,-1.436;-1.7796,-3.5055,-.1388;-2.0175,-1.7563,.0453;1.1407,-3.3144,-1.3336;.674,-4.4435,-.0452;1.9993,-3.2958,.2241;-3.5123,.974,1.4597;-.6294,1.4632,-1.6795;-5.0537,-.1338,-.1255;-2.1674,.3575,-3.27;-4.3863,-.449,-2.4976; Gaussian 16 GINC-DEPAZ16 APULGAR Optimization iprobenfos CONF274 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:-.2042,.8742,2.2037;1.2349,-.1483,1.0691;1.8744,1.0006,.1665;.5332,-1.0689,-.0409;2.147,-.8957,1.9871;2.8919,.6904,-.8726;.0235,-2.42,.2793;-1.0348,1.9872,.9496;2.2499,.9207,-2.226;4.0796,1.5855,-.5848;-1.3502,-2.5225,-.3519;1.0252,-3.4284,-.2517;-1.9661,1.2978,-.0045;-3.2186,.8407,.4232;-1.5992,1.1174,-1.341;-4.0861,.2157,-.4691;-2.467,.4931,-2.2363;-3.7116,.0395,-1.803;3.1758,-.3595,-.7608;-.0537,-2.5044,1.3669;-.2471,2.5313,.4313;-1.5728,2.6881,1.591;1.9164,1.9581,-2.3189;2.9797,.7205,-3.0158;1.395,.2574,-2.3678;3.7881,2.638,-.6449;4.868,1.401,-1.3199;4.4796,1.3864,.4119;-1.2833,-2.4006,-1.436;-1.7796,-3.5055,-.1388;-2.0175,-1.7563,.0453;1.1407,-3.3144,-1.3336;.674,-4.4435,-.0452;1.9993,-3.2958,.2241;-3.5123,.974,1.4597;-.6294,1.4632,-1.6795;-5.0537,-.1338,-.1255;-2.1674,.3575,-3.27;-4.3863,-.449,-2.4976; Optimization iprobenfos CONF274 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: "/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF274/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 1.8712 1.5949 1.6037 1.4944 1.4871 1.4792 1.5156 1.5148 1.0933 1.5153 1.5173 1.0935 1.501 1.0886 1.0918 1.0936 1.0939 1.0913 1.0937 1.0937 1.0922 1.093 1.0937 1.0909 1.094 1.0938 1.0921 1.4002 1.3976 1.3926 1.0856 1.3944 1.0838 1.3966 1.0847 1.3938 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 39 103.4081 103.2912 110.7187 109.2747 101.3777 117.594 113.9054 121.2974 121.6837 107.6047 106.2866 107.8541 114.3279 110.3156 110.1496 106.4953 107.6853 108.0658 114.0661 110.1902 110.0822 115.3533 107.1719 101.9401 112.0791 111.2533 108.3819 110.4347 109.5344 110.8212 108.4095 109.064 108.5195 110.4453 109.7435 110.6549 108.5163 108.8541 108.5732 110.4968 109.6027 110.8147 108.5166 108.6804 108.6742 110.2773 109.7988 110.8325 108.4994 108.9092 108.4673 120.7168 120.2791 118.9997 120.5311 119.5733 119.8955 120.5549 119.4987 119.9458 120.1041 119.825 120.0709 120.1212 119.7317 120.1463 119.6889 120.1131 120.198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43.8125 -64.0102 169.7444 74.0719 -51.5038 -165.2513 -175.7048 -60.9749 63.8854 -83.2097 167.7134 40.4111 110.6992 -126.4143 -8.3059 134.7784 -102.4826 16.4054 59.5348 178.8615 -61.436 -58.2629 61.0638 -179.2337 176.9523 -63.721 55.9815 -60.5174 179.8858 60.0871 58.0302 -61.5666 178.6347 -177.097 63.3062 -56.4925 60.8741 -179.5857 -59.6515 -57.7619 61.7783 -178.2875 177.8419 -62.6179 57.3163 -59.6945 -179.2004 60.9848 58.2619 -61.244 178.9412 -177.2841 63.2099 -56.6048 73.5076 -107.2701 -163.4837 15.7385 -41.9563 137.266 179.2367 -0.897 0.0047 179.8709 -179.17 1.1004 0.0655 -179.6641 -0.0082 -179.9885 -179.874 0.1457 -0.1323 -179.8202 179.5961 -0.0919 -0.0579 179.8803 179.9223 -0.1394 0.1277 -179.8105 179.8143 -0.1239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00169 0.00246 0.00258 0.00302 0.00335 0.00355 0.00376 0.00627 0.01073 0.01445 0.01714 0.01737 0.01920 0.02119 0.02359 0.02460 0.02639 0.02888 0.02923 0.03565 0.03694 0.03858 0.04318 0.04354 0.04373 0.04401 0.04430 0.04437 0.04554 0.04560 0.05123 0.05855 0.05914 0.06226 0.06878 0.06921 0.08877 0.10500 0.10768 0.11379 0.11850 0.11941 0.12134 0.12145 0.12241 0.12348 0.12396 0.12485 0.12556 0.12582 0.12596 0.12765 0.13024 0.13490 0.13599 0.14151 0.14610 0.14699 0.14759 0.14910 0.15344 0.16739 0.16865 0.18359 0.18665 0.18948 0.19149 0.19250 0.19358 0.19364 0.19947 0.21599 0.25201 0.26421 0.28467 0.29271 0.29363 0.30033 0.31257 0.31758 0.31838 0.33297 0.33306 0.33442 0.33480 0.33541 0.33567 0.33676 0.33709 0.33804 0.33891 0.33909 0.34271 0.34320 0.34562 0.34589 0.34720 0.35248 0.35344 0.35490 0.35497 0.35675 0.36280 0.38083 0.40808 0.41325 0.46039 0.46141 0.50240 0.56830 0.62550 Angle between quadratic step and forces= 72.79 degrees. 1 2 0.00027257 0.00000006 0.00000002 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 3.96571 3.53597 3.01386 3.03062 2.82392 2.81016 2.79524 2.86407 2.86253 2.06597 2.86345 2.86732 2.06650 2.83657 2.05721 2.06325 2.06668 2.06708 2.06223 2.06688 2.06671 2.06404 2.06542 2.06681 2.06142 2.06737 2.06694 2.06386 2.64603 2.64116 2.63156 2.05147 2.63509 2.04807 2.63927 2.04974 2.63391 2.04982 2.04955 1.80481 1.80277 1.93241 1.90720 1.76937 2.05240 1.98802 2.11704 2.12378 1.87806 1.85505 1.88241 1.99540 1.92537 1.92247 1.85869 1.87946 1.88610 1.99083 1.92318 1.92130 2.01330 1.87050 1.77919 1.95615 1.94174 1.89162 1.92745 1.91174 1.93419 1.89210 1.90353 1.89402 1.92763 1.91539 1.93129 1.89397 1.89986 1.89496 1.92853 1.91293 1.93408 1.89397 1.89683 1.89672 1.92470 1.91635 1.93439 1.89367 1.90082 1.89311 2.10690 2.09927 2.07694 2.10366 2.08695 2.09257 2.10408 2.08565 2.09345 2.09621 2.09134 2.09563 2.09651 2.08971 2.09695 2.08896 2.09637 2.09785 0.76467 -1.11719 2.96260 1.29280 -0.89891 -2.88418 -3.06663 -1.06421 1.11501 -1.45228 2.92715 0.70531 1.93207 -2.20635 -0.14497 2.35233 -1.78866 0.28633 1.03908 3.12172 -1.07226 -1.01688 1.06576 -3.12822 3.08840 -1.11214 0.97706 -1.05623 3.13960 1.04872 1.01282 -1.07454 3.11776 -3.09093 1.10490 -0.98598 1.06245 -3.13436 -1.04111 -1.00814 1.07823 -3.11170 3.10393 -1.09289 1.00036 -1.04186 -3.12764 1.06439 1.01686 -1.06891 3.12311 -3.09419 1.10322 -0.98794 1.28295 -1.87222 -2.85333 0.27469 -0.73228 2.39574 3.12827 -0.01566 0.00008 3.13934 -3.12711 0.01921 0.00114 -3.13573 -0.00014 -3.14139 -3.13939 0.00254 -0.00231 -3.13846 3.13454 -0.00160 -0.00101 3.13950 3.14024 -0.00243 0.00223 -3.13829 3.13835 -0.00216 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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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0.00001 -0.00028 -0.00029 -0.00027 -0.00029 -0.00028 -0.00030 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00018 0.00017 0.00017 0.00012 0.00013 0.00012 0.00033 0.00034 0.00037 -0.00024 -0.00022 -0.00026 -0.00032 -0.00031 -0.00033 0.00011 0.00011 0.00012 0.00008 0.00009 0.00008 0.00009 0.00010 0.00009 0.00009 0.00010 0.00009 0.00006 0.00006 0.00005 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00028 -0.00029 -0.00027 -0.00029 -0.00028 -0.00030 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 3.96574 3.53595 3.01386 3.03060 2.82393 2.81016 2.79523 2.86407 2.86253 2.06597 2.86345 2.86732 2.06650 2.83658 2.05721 2.06325 2.06668 2.06708 2.06223 2.06688 2.06671 2.06404 2.06542 2.06681 2.06142 2.06737 2.06694 2.06386 2.64603 2.64115 2.63155 2.05147 2.63510 2.04807 2.63927 2.04974 2.63390 2.04982 2.04955 1.80480 1.80274 1.93243 1.90717 1.76939 2.05243 1.98803 2.11708 2.12380 1.87808 1.85503 1.88241 1.99540 1.92537 1.92247 1.85869 1.87947 1.88610 1.99083 1.92318 1.92130 2.01328 1.87052 1.77921 1.95615 1.94173 1.89162 1.92745 1.91174 1.93418 1.89211 1.90353 1.89402 1.92763 1.91539 1.93129 1.89397 1.89986 1.89496 1.92853 1.91293 1.93408 1.89397 1.89684 1.89672 1.92470 1.91635 1.93439 1.89367 1.90083 1.89311 2.10691 2.09926 2.07693 2.10366 2.08695 2.09257 2.10408 2.08564 2.09345 2.09621 2.09134 2.09563 2.09651 2.08971 2.09695 2.08896 2.09637 2.09785 0.76485 -1.11702 2.96277 1.29292 -0.89878 -2.88406 -3.06630 -1.06387 1.11538 -1.45252 2.92693 0.70505 1.93175 -2.20666 -0.14529 2.35244 -1.78855 0.28645 1.03916 3.12181 -1.07218 -1.01679 1.06586 -3.12813 3.08849 -1.11204 0.97716 -1.05617 3.13966 1.04877 1.01289 -1.07447 3.11783 -3.09086 1.10497 -0.98592 1.06248 -3.13434 -1.04109 -1.00811 1.07826 -3.11169 3.10395 -1.09287 1.00037 -1.04185 -3.12762 1.06440 1.01687 -1.06890 3.12312 -3.09418 1.10323 -0.98793 1.28267 -1.87251 -2.85360 0.27440 -0.73256 2.39545 3.12825 -0.01568 0.00008 3.13933 -3.12709 0.01922 0.00114 -3.13573 -0.00014 -3.14139 -3.13939 0.00254 -0.00230 -3.13845 3.13455 -0.00160 -0.00101 3.13950 3.14024 -0.00243 0.00222 -3.13828 3.13834 -0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000835 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.985833e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.8712 1.5949 1.6037 1.4944 1.4871 1.4792 1.5156 1.5148 1.0933 1.5153 1.5173 1.0935 1.501 1.0886 1.0918 1.0936 1.0939 1.0913 1.0937 1.0937 1.0922 1.093 1.0937 1.0909 1.094 1.0938 1.0921 1.4002 1.3976 1.3926 1.0856 1.3944 1.0838 1.3966 1.0847 1.3938 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 39 103.4081 103.2912 110.7187 109.2747 101.3777 117.594 113.9054 121.2974 121.6837 107.6047 106.2866 107.8541 114.3279 110.3156 110.1496 106.4953 107.6853 108.0658 114.0661 110.1902 110.0822 115.3533 107.1719 101.9401 112.0791 111.2533 108.3819 110.4347 109.5344 110.8212 108.4095 109.064 108.5195 110.4453 109.7435 110.6549 108.5163 108.8541 108.5732 110.4968 109.6027 110.8147 108.5166 108.6804 108.6742 110.2773 109.7988 110.8325 108.4994 108.9092 108.4673 120.7168 120.2791 118.9997 120.5311 119.5733 119.8955 120.5549 119.4987 119.9458 120.1041 119.825 120.0709 120.1212 119.7317 120.1463 119.6889 120.1131 120.198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43.8125 -64.0102 169.7444 74.0719 -51.5038 -165.2513 -175.7048 -60.9749 63.8854 -83.2097 167.7134 40.4111 110.6992 -126.4143 -8.3059 134.7784 -102.4826 16.4054 59.5348 178.8615 -61.436 -58.2629 61.0638 -179.2337 176.9523 -63.721 55.9815 -60.5174 179.8858 60.0871 58.0302 -61.5666 178.6347 -177.097 63.3062 -56.4925 60.8741 -179.5857 -59.6515 -57.7619 61.7783 -178.2875 177.8419 -62.6179 57.3163 -59.6945 -179.2004 60.9848 58.2619 -61.244 178.9412 -177.2841 63.2099 -56.6048 73.5076 -107.2701 -163.4837 15.7385 -41.9563 137.266 179.2367 -0.897 0.0047 179.8709 -179.17 1.1004 0.0655 -179.6641 -0.0082 -179.9885 -179.874 0.1457 -0.1323 -179.8202 179.5961 -0.0919 -0.0579 179.8803 179.9223 -0.1394 0.1277 -179.8105 179.8143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1767.5296170232 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 -0.0462575332 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.098565 0.000000 2.913159 1.594868 0.000000 3.058964 1.603735 2.474819 0.000000 2.950839 1.494356 2.642841 2.597569 0.000000 4.368423 2.686832 1.487070 3.057841 3.353810 0.000000 3.821843 2.692923 3.890939 1.479177 3.122415 4.385148 0.000000 1.871154 3.118701 3.170126 3.574782 4.417102 4.518963 4.581777 0.000000 5.064296 3.609806 2.423166 3.417644 4.589115 1.515598 4.732263 4.691628 0.000000 5.160654 3.719344 2.401959 4.463029 4.062714 1.514788 5.765678 5.354631 2.546207 0.000000 4.402421 3.786654 4.804075 2.399338 4.510888 5.346910 1.515272 4.704309 5.322487 6.812680 0.000000 5.104131 3.542188 4.529033 2.419475 3.561644 4.564469 1.517318 5.917357 4.930760 5.880430 2.544297 0.000000 2.856523 3.672945 3.855778 3.442177 5.069055 4.972229 4.226214 1.501049 4.780412 6.080278 3.885105 5.598702 0.000000 3.501132 4.607564 5.101990 4.235294 5.852422 6.248242 4.600454 2.522090 6.076991 7.405028 3.924594 6.057275 1.400220 0.000000 3.817038 3.929742 3.788406 3.319170 5.400244 4.535625 4.215683 2.514388 3.954442 5.747967 3.780079 5.360807 1.397640 2.410715 0.000000 4.758782 5.550830 6.045442 4.813605 6.791122 7.005771 4.939190 3.802838 6.612787 8.280558 3.872477 6.281066 2.425067 1.392560 2.785326 0.000000 4.997886 5.004143 4.987875 4.032426 6.407414 5.533244 4.584472 3.799203 4.736271 6.839465 3.727188 5.613585 2.424737 2.785455 1.394431 2.412801 0.000000 5.389996 5.723005 6.000548 4.727761 7.040111 6.700487 4.933209 4.305373 6.041173 8.035987 3.774338 6.072110 2.804397 2.416786 2.416155 1.396643 1.393804 0.000000 4.662037 2.675834 2.098454 2.829332 2.982776 1.093266 3.907054 5.114812 2.154722 2.151918 5.032982 3.781882 5.455067 6.612948 5.031728 7.290473 5.894502 6.977268 0.000000 3.483878 2.701873 4.176521 2.094524 2.795642 4.888582 1.093543 4.616374 5.472361 6.133522 2.153064 2.153500 4.471516 4.700759 4.778991 5.199040 5.271847 5.468130 4.422374 0.000000 2.426753 3.127900 2.629428 3.713926 4.460527 3.865592 4.961066 1.088627 3.986340 4.543904 5.231751 6.132168 2.160258 3.418823 2.639803 4.572831 4.024770 4.817117 4.636185 5.125530 0.000000 2.353431 4.025053 4.093858 4.605744 5.180443 5.476655 5.510103 1.091825 5.683884 6.156201 5.565448 6.896106 2.152532 2.735961 3.326323 4.083300 4.501777 4.807181 6.112920 5.414764 1.768285 0.000000 5.111274 4.047165 2.663772 4.032964 5.170900 2.156502 5.431543 4.403774 1.093641 2.797325 5.883469 5.837937 4.567954 5.927555 3.744630 6.518240 4.622453 5.968411 3.063429 6.113885 3.545840 5.290972 0.000000 6.115911 4.526112 3.380500 4.247066 5.323022 2.145281 5.427741 5.783225 1.093854 2.804983 6.030078 5.354782 5.819175 7.089500 4.891735 7.527718 5.506914 6.834409 2.507944 6.229731 5.057149 6.769046 1.774304 0.000000 4.882195 3.464394 2.684171 2.813521 4.567230 2.159570 4.007095 4.461071 1.091286 3.485623 4.396336 4.266076 4.238468 5.423601 3.280118 5.800807 3.871444 5.142427 2.476662 4.865562 3.962621 5.512532 1.779491 1.773620 0.000000 5.211943 4.149740 2.646113 4.969979 4.701861 2.156002 6.372651 5.121167 2.795579 1.093747 7.288302 6.677554 5.942878 7.312040 5.640922 8.240261 6.801461 8.021230 3.061584 6.726891 4.177649 5.808719 2.601510 3.154668 3.789799 0.000000 6.198427 4.615922 3.366234 5.150416 4.859459 2.147077 6.373930 6.351156 2.811786 1.093657 7.415992 6.263449 6.960338 8.291328 6.473452 9.072196 7.447580 8.700435 2.505031 6.833258 5.523496 7.184290 3.165506 2.627732 3.803604 1.775423 0.000000 5.040914 3.648971 2.644989 4.669850 3.623523 2.157497 5.862008 5.572965 3.485194 1.092241 7.060394 5.962807 6.459727 7.717526 6.332150 8.690053 7.487693 8.591605 2.474469 6.049831 4.863395 6.302048 3.788600 3.800277 4.302933 1.778029 1.774834 0.000000 5.013519 4.205887 4.909919 2.649380 5.074385 5.225333 2.156492 5.000544 4.913122 6.736025 1.092973 2.790741 4.024044 4.208051 3.533407 3.954140 3.227231 3.461995 4.950332 3.062514 5.374414 5.927974 5.478645 5.514564 3.886708 7.192557 7.232153 7.139084 0.000000 5.210606 4.670872 5.809501 3.360920 5.171945 6.321980 2.145755 5.648834 6.339188 7.774818 1.093709 2.808153 4.808767 4.612600 4.780112 4.390480 4.567427 4.366882 5.902621 2.499635 6.254375 6.433939 6.947262 6.984844 5.404290 8.306575 8.346237 7.963131 1.774839 0.000000 3.855615 3.769861 4.770954 2.643056 4.674845 5.561571 2.158878 3.974592 5.525944 6.981321 1.090856 3.484525 3.054905 2.886172 3.217941 2.903885 3.235411 3.084064 5.437945 2.482487 4.654799 4.726477 5.904360 6.362169 4.639299 7.313800 7.696892 7.226518 1.774346 1.774875 0.000000 5.644903 3.975617 4.626877 2.661290 4.229637 4.395167 2.156306 6.168672 4.467965 5.762535 2.792070 1.094003 5.717573 6.273334 5.210361 6.366172 5.322354 5.917280 3.633362 3.061904 6.262062 7.207355 5.419544 4.742579 3.727165 6.550909 6.010617 6.024284 2.592573 3.161084 3.781939 0.000000 5.840024 4.472619 5.578870 3.377540 4.345900 5.653314 2.150088 6.727780 6.001132 6.945332 2.807481 1.093776 6.319303 6.579853 6.145723 6.674283 6.247944 6.513137 4.842532 2.506713 7.051477 7.654041 6.906001 6.388047 5.292643 7.759173 7.305586 6.976986 3.152602 2.628472 3.804360 1.775537 0.000000 5.114907 3.347316 4.298619 2.679350 2.981682 4.229571 2.161878 6.135267 4.883132 5.367447 3.485535 1.092146 6.072653 6.661563 5.905493 7.059916 6.352727 6.917218 3.313089 2.479243 6.248551 7.101729 5.837559 5.252554 4.439390 6.258242 5.716060 5.301899 3.785866 3.802044 4.305354 1.778772 1.773673 0.000000 3.392169 4.893740 5.539819 4.774020 5.983455 6.821615 5.041306 2.724875 6.840403 7.886099 4.492456 6.549761 2.153960 1.085593 3.394827 2.150513 3.871046 3.399807 7.172172 4.906145 3.760897 2.591697 6.687084 7.889345 6.264611 7.777837 8.839599 8.070822 4.974102 5.062006 3.419064 6.916928 7.009968 7.080639 0.000000 3.950508 3.691511 3.144940 3.232269 5.168770 3.694323 4.397994 2.711308 2.980516 4.836069 4.262313 5.357565 2.149357 3.393054 1.083790 3.869106 2.151241 3.397398 4.318035 5.035206 2.396404 3.617532 2.671108 3.919594 2.454772 4.686705 5.509515 5.520969 3.926235 5.327727 3.907265 5.106649 6.265620 5.760320 4.290131 0.000000 5.473450 6.401135 7.026449 5.665229 7.542818 8.023147 5.582900 4.669753 7.672521 9.305054 4.412810 6.915469 3.405480 2.149005 3.869996 1.084677 3.397038 2.155293 8.257109 5.731282 5.524186 4.798568 7.600625 8.580231 6.838663 9.280691 10.110546 9.668685 4.590392 4.699848 3.446826 7.067300 7.168471 7.737253 2.473108 4.953775 0.000000 5.837964 5.537063 5.344084 4.444562 6.915280 5.608482 5.011186 4.663056 4.573809 6.909608 4.180540 5.799593 3.404119 3.870159 2.149730 3.398032 1.084721 2.153573 5.946386 5.844537 4.702459 5.423526 4.488198 5.166150 3.676254 6.896392 7.374867 7.667897 3.428092 4.987744 3.934682 5.308058 6.443728 6.551038 4.955749 2.473397 4.296534 0.000000 6.429832 6.664109 6.956703 5.533622 7.937043 7.544012 5.571616 5.389946 6.781582 8.914571 4.256911 6.573107 3.888970 3.399671 3.399933 2.155656 2.154000 1.084575 7.759542 6.158823 5.881698 5.871455 6.749110 7.476309 5.825816 8.932197 9.510652 9.509886 3.816340 4.658497 3.713093 6.333536 6.897640 7.502539 4.295299 4.294214 2.484285 2.484092 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:.0683,-.7235,-2.2465;1.3502,.232,-.8873;1.8845,-.9673,.018;.5111,1.085,.1805;2.3611,1.033,-1.6422;2.7655,-.7176,1.1898;.033,2.4521,-.1204;-.8995,-1.9092,-1.1701;1.9655,-1.0277,2.4391;3.9866,-1.593,.9974;-1.4081,2.5158,.3435;.9544,3.4286,.5867;-1.9457,-1.278,-.2982;-3.1406,-.7979,-.8481;-1.7456,-1.1762,1.0813;-4.1153,-.2274,-.0334;-2.721,-.6065,1.899;-3.9074,-.1295,1.3442;3.0522,.3373,1.1748;.0881,2.6002,-1.2024;-.1763,-2.482,-.5922;-1.3497,-2.5718,-1.912;1.6317,-2.0692,2.43;2.5921,-.8735,3.3223;1.0943,-.3748,2.5139;3.6987,-2.6476,.9601;4.6782,-1.4512,1.8326;4.5033,-1.3352,.0702;-1.4726,2.3305,1.4187;-1.8164,3.5092,.1372;-2.0157,1.7736,-.176;.9383,3.2513,1.6661;.6226,4.4536,.3983;1.9802,3.3252,.2263;-3.3048,-.8705,-1.9187;-.8214,-1.5402,1.5149;-5.0367,.1407,-.4715;-2.5505,-.5315,2.9676;-4.6656,.3166,1.9786; 0.4594467 0.2641261 0.2504228 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 -1473.66730899356 -1473.66730899 1 1.469342522851e+03 -7.005388917957e+03 2.294897697269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830521680 LenY= 2830211988 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= 2831155200 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. 93 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 4.35D-09 5.02D-06. 24 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 5.74D-12 2.90D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 6.76D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 705 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. 302.343 -11.559 243.763 -5.258 7.929 283.965 316.527 -12.429 264.911 -2.113 8.339 323.950 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68919.800S 2022-12-17T12:44:09.000 -88.86006 -77.18917 -19.15534 -19.15249 -19.09683 -10.24001 -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 -5.91046 -5.90681 -5.90079 -4.83293 -4.83235 -4.83109 -1.08565 -1.03563 -0.97929 -0.86670 -0.80997 -0.79383 -0.78472 -0.75063 -0.74459 -0.69426 -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 -0.41184 -0.40767 -0.39783 -0.39116 -0.39046 -0.38742 -0.38207 -0.36913 -0.36649 -0.36457 -0.35395 -0.34704 -0.34205 -0.33893 -0.33581 -0.33204 -0.31060 -0.30613 -0.30220 -0.26625 -0.25935 -0.24960 -0.03170 -0.01825 -0.00561 0.00447 0.01044 0.01643 0.02313 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 0.08834 0.08907 0.09566 0.09938 0.10181 0.10314 0.10949 0.11255 0.11351 0.11693 0.11981 0.12528 0.12615 0.13081 0.13687 0.13751 0.14188 0.14667 0.14766 0.15132 0.15258 0.15321 0.15966 0.16827 0.17132 0.17362 0.17545 0.17701 0.17771 0.18194 0.18590 0.18808 0.19171 0.19381 0.20034 0.20382 0.20451 0.20908 0.21092 0.21424 0.21465 0.22158 0.22382 0.22456 0.22900 0.23332 0.23605 0.23798 0.24181 0.24453 0.24576 0.24933 0.25040 0.25267 0.25915 0.26039 0.26720 0.26864 0.27257 0.27337 0.27712 0.27959 0.28264 0.29239 0.29790 0.30012 0.30557 0.30886 0.31046 0.31777 0.32179 0.32519 0.32961 0.33217 0.33595 0.34087 0.34751 0.35019 0.35447 0.35755 0.36350 0.36963 0.37531 0.37776 0.38240 0.39291 0.39863 0.40676 0.40992 0.41715 0.42352 0.43545 0.45075 0.45513 0.46447 0.47730 0.48055 0.48730 0.49447 0.49946 0.51378 0.52221 0.52730 0.53551 0.54608 0.54906 0.55133 0.55947 0.56188 0.57181 0.57397 0.57750 0.58546 0.59152 0.59993 0.60965 0.61800 0.62411 0.63121 0.63478 0.64159 0.65013 0.65733 0.66440 0.66677 0.67075 0.67809 0.68136 0.68562 0.68764 0.69894 0.70439 0.70511 0.70949 0.71412 0.71514 0.72091 0.72831 0.73714 0.74243 0.74553 0.74921 0.75384 0.75935 0.76700 0.77288 0.78069 0.78260 0.78683 0.79623 0.80339 0.81775 0.82076 0.83433 0.84148 0.85053 0.85870 0.85942 0.86663 0.87275 0.88729 0.89079 0.90552 0.92968 0.93495 0.95406 0.96354 0.96930 0.97323 0.98185 0.98748 1.00089 1.01525 1.01989 1.02929 1.03292 1.04507 1.05669 1.06572 1.07326 1.08615 1.09651 1.11690 1.12336 1.13163 1.14087 1.14667 1.15157 1.17005 1.17713 1.18445 1.19842 1.22228 1.22586 1.23936 1.25129 1.27496 1.28484 1.30350 1.30996 1.33553 1.35946 1.39278 1.42709 1.44243 1.44412 1.45980 1.47094 1.47341 1.47515 1.48378 1.49036 1.49559 1.50296 1.51479 1.52089 1.52654 1.53825 1.54887 1.55776 1.56508 1.57021 1.57133 1.57464 1.58971 1.59459 1.60192 1.60705 1.61767 1.63001 1.63758 1.64157 1.64691 1.65159 1.65825 1.66612 1.67249 1.67431 1.68177 1.68739 1.70350 1.71359 1.72052 1.73699 1.74910 1.76454 1.77082 1.77693 1.78189 1.78869 1.79076 1.79728 1.80610 1.81213 1.82469 1.83935 1.84426 1.86903 1.87251 1.88278 1.89430 1.90462 1.91288 1.92258 1.93396 1.94143 1.95268 1.95734 1.96251 1.96964 1.97413 1.98392 1.98856 2.00425 2.01259 2.04539 2.04877 2.06939 2.07256 2.07992 2.09370 2.09771 2.11257 2.12479 2.13770 2.16660 2.19043 2.19427 2.21521 2.24039 2.27106 2.28242 2.31037 2.32489 2.33277 2.36233 2.36401 2.37075 2.38797 2.39162 2.39925 2.42241 2.43455 2.45559 2.48661 2.49538 2.50898 2.51802 2.52010 2.53528 2.53761 2.54186 2.54577 2.55443 2.57214 2.58903 2.59605 2.60755 2.61194 2.61825 2.63569 2.63896 2.64741 2.66926 2.68106 2.69051 2.70777 2.70922 2.72279 2.73143 2.74173 2.75601 2.76187 2.76951 2.77815 2.78892 2.80854 2.81251 2.81998 2.83506 2.84854 2.85544 2.85932 2.86983 2.87250 2.88329 2.90131 2.90556 2.91655 2.93055 2.93691 2.94508 2.94679 2.95156 2.96568 2.97804 2.98406 3.00404 3.02700 3.04693 3.07962 3.09411 3.10740 3.11478 3.12910 3.17165 3.18410 3.19859 3.21395 3.25290 3.29610 3.36649 3.40026 3.41684 3.43444 3.46756 3.53238 3.55524 3.59014 3.63798 3.70367 3.78094 3.79183 3.79450 3.80551 3.81058 3.85180 3.85855 3.86091 3.86603 3.94987 3.96765 3.99842 4.03803 4.13921 4.15521 4.17036 4.17990 4.29515 4.30662 4.31212 4.84794 5.08664 5.09981 5.12085 5.14271 5.17841 5.21625 5.28065 5.46067 5.53783 7.31308 7.96691 13.99737 14.01745 14.12140 17.36578 17.48249 17.49774 23.64406 23.80827 23.82080 23.87406 23.96486 23.97154 23.97503 23.98107 23.98995 23.99708 24.07637 24.09881 24.19481 49.92976 49.93638 49.95036 163.42659 189.16001 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 0.126506 -0.253890 -0.073622 0.003192 -0.262378 -0.027373 0.005306 -0.842222 -0.487409 -0.478040 -0.599063 -0.387954 1.327766 -0.999576 -0.228886 -0.131938 -0.255821 -0.176076 0.212687 0.207463 0.257207 0.242633 0.168356 0.165413 0.170349 0.166747 0.166841 0.169783 0.167578 0.164257 0.183541 0.165529 0.166771 0.169815 0.156869 0.167038 0.158247 0.157502 0.156854 -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 0.126506 -0.253890 -0.073622 0.003192 -0.262378 0.185314 0.212769 -0.342381 0.016709 0.025331 -0.083688 0.114160 1.327766 -0.842707 -0.061848 0.026309 -0.098319 -0.019222 -0.00000 -1.31199016e+00 -2.85148192e-01 2.02614929e+00 3.02342809e+02 -1.15594234e+01 2.43763034e+02 -5.25790600e+00 7.92880653e+00 2.83964871e+02 -10.3369 -8.8898 -0.0019 0.0002 0.0014 10.1835 28.0889 32.7539 35.1576 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 27.5109 32.6606 35.0820 39.8536 60.5324 68.2646 73.8498 82.8539 119.9005 133.0916 150.1325 213.1516 223.1624 237.9406 238.6726 255.4646 271.1099 279.0133 314.8199 325.9271 350.1999 370.0451 387.9188 398.3869 413.1357 436.5341 450.7351 473.3391 480.2333 507.3945 568.3049 582.0973 631.9926 646.9291 710.0600 730.7941 759.6384 778.0116 821.9556 860.2596 888.0530 894.0410 901.8492 930.3418 940.5936 946.9696 947.8201 955.1964 956.7076 961.8842 994.3986 1010.2151 1015.7095 1048.0245 1100.8602 1111.2760 1119.5919 1160.0404 1160.8511 1178.8511 1184.9585 1193.3429 1199.3616 1199.6113 1201.4694 1227.6721 1282.5232 1339.7119 1358.2071 1360.3128 1360.9432 1384.4065 1386.7367 1406.0031 1407.1277 1415.1447 1417.2953 1466.9038 1468.8166 1470.8999 1473.8898 1474.7927 1478.1738 1479.8703 1480.9840 1493.4517 1494.7510 1522.5095 1620.8960 1639.7975 3028.0084 3028.5183 3032.9299 3035.7448 3053.4340 3059.3100 3073.5458 3094.7964 3095.2554 3103.4486 3104.0506 3108.6436 3109.4777 3116.2505 3123.5242 3136.9321 3157.1991 3164.2678 3174.1235 3184.6522 3192.6100 4.0565 2.9093 2.8486 3.8316 4.4399 3.8020 3.9120 4.3085 5.5775 4.8932 5.5026 4.8856 4.5729 1.0299 1.0211 2.7348 1.2312 1.3176 3.5119 5.2291 2.0999 2.9142 3.3682 4.1247 2.8577 2.9015 3.6890 3.9130 3.7954 4.1425 6.2186 8.0319 6.1545 4.6932 1.7034 3.7906 3.7281 2.0377 4.4412 1.2550 1.9785 2.2053 2.6494 11.9669 1.4506 1.3591 1.3531 1.3024 1.2473 6.0921 1.3768 1.2998 6.2055 2.2015 1.5772 1.6993 1.6849 1.9943 1.9959 1.1170 1.1024 8.1937 1.8952 2.0450 1.1526 2.8477 1.2677 5.0006 1.2788 1.3614 1.3446 1.1518 1.1553 1.3772 1.3625 1.2518 1.2467 1.1817 1.0569 1.0555 1.0426 1.0425 1.0532 1.0580 1.9384 1.0503 1.0499 2.2361 5.5705 5.5854 1.0355 1.0353 1.0361 1.0364 1.0865 1.0869 1.0621 1.1027 1.1026 1.1015 1.1016 1.1028 1.1032 1.1025 1.1020 1.1054 1.0873 1.0881 1.0923 1.0954 1.0956 0.0018 0.0018 0.0021 0.0036 0.0096 0.0104 0.0126 0.0174 0.0472 0.0511 0.0731 0.1308 0.1342 0.0344 0.0343 0.1052 0.0533 0.0604 0.2051 0.3273 0.1517 0.2351 0.2986 0.3857 0.2874 0.3258 0.4416 0.5165 0.5157 0.6283 1.1833 1.6035 1.4483 1.1573 0.5060 1.1927 1.2675 0.7267 1.7679 0.5472 0.9193 1.0385 1.2696 6.1026 0.7561 0.7181 0.7162 0.7001 0.6727 3.3209 0.8021 0.7816 3.7720 1.4246 1.1262 1.2364 1.2444 1.5812 1.5847 0.9146 0.9120 6.8748 1.6062 1.7339 0.9803 2.5288 1.2286 5.2881 1.3899 1.4843 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Gaussian 16 17-Dec-2022 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 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF2 #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 CONF274 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 1767.5296170232 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 -0.0462575332 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.098565 0.000000 2.913159 1.594868 0.000000 3.058964 1.603735 2.474819 0.000000 2.950839 1.494356 2.642841 2.597569 0.000000 4.368423 2.686832 1.487070 3.057841 3.353810 0.000000 3.821843 2.692923 3.890939 1.479177 3.122415 4.385148 0.000000 1.871154 3.118701 3.170126 3.574782 4.417102 4.518963 4.581777 0.000000 5.064296 3.609806 2.423166 3.417644 4.589115 1.515598 4.732263 4.691628 0.000000 5.160654 3.719344 2.401959 4.463029 4.062714 1.514788 5.765678 5.354631 2.546207 0.000000 4.402421 3.786654 4.804075 2.399338 4.510888 5.346910 1.515272 4.704309 5.322487 6.812680 0.000000 5.104131 3.542188 4.529033 2.419475 3.561644 4.564469 1.517318 5.917357 4.930760 5.880430 2.544297 0.000000 2.856523 3.672945 3.855778 3.442177 5.069055 4.972229 4.226214 1.501049 4.780412 6.080278 3.885105 5.598702 0.000000 3.501132 4.607564 5.101990 4.235294 5.852422 6.248242 4.600454 2.522090 6.076991 7.405028 3.924594 6.057275 1.400220 0.000000 3.817038 3.929742 3.788406 3.319170 5.400244 4.535625 4.215683 2.514388 3.954442 5.747967 3.780079 5.360807 1.397640 2.410715 0.000000 4.758782 5.550830 6.045442 4.813605 6.791122 7.005771 4.939190 3.802838 6.612787 8.280558 3.872477 6.281066 2.425067 1.392560 2.785326 0.000000 4.997886 5.004143 4.987875 4.032426 6.407414 5.533244 4.584472 3.799203 4.736271 6.839465 3.727188 5.613585 2.424737 2.785455 1.394431 2.412801 0.000000 5.389996 5.723005 6.000548 4.727761 7.040111 6.700487 4.933209 4.305373 6.041173 8.035987 3.774338 6.072110 2.804397 2.416786 2.416155 1.396643 1.393804 0.000000 4.662037 2.675834 2.098454 2.829332 2.982776 1.093266 3.907054 5.114812 2.154722 2.151918 5.032982 3.781882 5.455067 6.612948 5.031728 7.290473 5.894502 6.977268 0.000000 3.483878 2.701873 4.176521 2.094524 2.795642 4.888582 1.093543 4.616374 5.472361 6.133522 2.153064 2.153500 4.471516 4.700759 4.778991 5.199040 5.271847 5.468130 4.422374 0.000000 2.426753 3.127900 2.629428 3.713926 4.460527 3.865592 4.961066 1.088627 3.986340 4.543904 5.231751 6.132168 2.160258 3.418823 2.639803 4.572831 4.024770 4.817117 4.636185 5.125530 0.000000 2.353431 4.025053 4.093858 4.605744 5.180443 5.476655 5.510103 1.091825 5.683884 6.156201 5.565448 6.896106 2.152532 2.735961 3.326323 4.083300 4.501777 4.807181 6.112920 5.414764 1.768285 0.000000 5.111274 4.047165 2.663772 4.032964 5.170900 2.156502 5.431543 4.403774 1.093641 2.797325 5.883469 5.837937 4.567954 5.927555 3.744630 6.518240 4.622453 5.968411 3.063429 6.113885 3.545840 5.290972 0.000000 6.115911 4.526112 3.380500 4.247066 5.323022 2.145281 5.427741 5.783225 1.093854 2.804983 6.030078 5.354782 5.819175 7.089500 4.891735 7.527718 5.506914 6.834409 2.507944 6.229731 5.057149 6.769046 1.774304 0.000000 4.882195 3.464394 2.684171 2.813521 4.567230 2.159570 4.007095 4.461071 1.091286 3.485623 4.396336 4.266076 4.238468 5.423601 3.280118 5.800807 3.871444 5.142427 2.476662 4.865562 3.962621 5.512532 1.779491 1.773620 0.000000 5.211943 4.149740 2.646113 4.969979 4.701861 2.156002 6.372651 5.121167 2.795579 1.093747 7.288302 6.677554 5.942878 7.312040 5.640922 8.240261 6.801461 8.021230 3.061584 6.726891 4.177649 5.808719 2.601510 3.154668 3.789799 0.000000 6.198427 4.615922 3.366234 5.150416 4.859459 2.147077 6.373930 6.351156 2.811786 1.093657 7.415992 6.263449 6.960338 8.291328 6.473452 9.072196 7.447580 8.700435 2.505031 6.833258 5.523496 7.184290 3.165506 2.627732 3.803604 1.775423 0.000000 5.040914 3.648971 2.644989 4.669850 3.623523 2.157497 5.862008 5.572965 3.485194 1.092241 7.060394 5.962807 6.459727 7.717526 6.332150 8.690053 7.487693 8.591605 2.474469 6.049831 4.863395 6.302048 3.788600 3.800277 4.302933 1.778029 1.774834 0.000000 5.013519 4.205887 4.909919 2.649380 5.074385 5.225333 2.156492 5.000544 4.913122 6.736025 1.092973 2.790741 4.024044 4.208051 3.533407 3.954140 3.227231 3.461995 4.950332 3.062514 5.374414 5.927974 5.478645 5.514564 3.886708 7.192557 7.232153 7.139084 0.000000 5.210606 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2.506713 7.051477 7.654041 6.906001 6.388047 5.292643 7.759173 7.305586 6.976986 3.152602 2.628472 3.804360 1.775537 0.000000 5.114907 3.347316 4.298619 2.679350 2.981682 4.229571 2.161878 6.135267 4.883132 5.367447 3.485535 1.092146 6.072653 6.661563 5.905493 7.059916 6.352727 6.917218 3.313089 2.479243 6.248551 7.101729 5.837559 5.252554 4.439390 6.258242 5.716060 5.301899 3.785866 3.802044 4.305354 1.778772 1.773673 0.000000 3.392169 4.893740 5.539819 4.774020 5.983455 6.821615 5.041306 2.724875 6.840403 7.886099 4.492456 6.549761 2.153960 1.085593 3.394827 2.150513 3.871046 3.399807 7.172172 4.906145 3.760897 2.591697 6.687084 7.889345 6.264611 7.777837 8.839599 8.070822 4.974102 5.062006 3.419064 6.916928 7.009968 7.080639 0.000000 3.950508 3.691511 3.144940 3.232269 5.168770 3.694323 4.397994 2.711308 2.980516 4.836069 4.262313 5.357565 2.149357 3.393054 1.083790 3.869106 2.151241 3.397398 4.318035 5.035206 2.396404 3.617532 2.671108 3.919594 2.454772 4.686705 5.509515 5.520969 3.926235 5.327727 3.907265 5.106649 6.265620 5.760320 4.290131 0.000000 5.473450 6.401135 7.026449 5.665229 7.542818 8.023147 5.582900 4.669753 7.672521 9.305054 4.412810 6.915469 3.405480 2.149005 3.869996 1.084677 3.397038 2.155293 8.257109 5.731282 5.524186 4.798568 7.600625 8.580231 6.838663 9.280691 10.110546 9.668685 4.590392 4.699848 3.446826 7.067300 7.168471 7.737253 2.473108 4.953775 0.000000 5.837964 5.537063 5.344084 4.444562 6.915280 5.608482 5.011186 4.663056 4.573809 6.909608 4.180540 5.799593 3.404119 3.870159 2.149730 3.398032 1.084721 2.153573 5.946386 5.844537 4.702459 5.423526 4.488198 5.166150 3.676254 6.896392 7.374867 7.667897 3.428092 4.987744 3.934682 5.308058 6.443728 6.551038 4.955749 2.473397 4.296534 0.000000 6.429832 6.664109 6.956703 5.533622 7.937043 7.544012 5.571616 5.389946 6.781582 8.914571 4.256911 6.573107 3.888970 3.399671 3.399933 2.155656 2.154000 1.084575 7.759542 6.158823 5.881698 5.871455 6.749110 7.476309 5.825816 8.932197 9.510652 9.509886 3.816340 4.658497 3.713093 6.333536 6.897640 7.502539 4.295299 4.294214 2.484285 2.484092 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:.0683,-.7235,-2.2465;1.3502,.232,-.8873;1.8845,-.9673,.018;.5111,1.085,.1805;2.3611,1.033,-1.6422;2.7655,-.7176,1.1898;.033,2.4521,-.1204;-.8995,-1.9092,-1.1701;1.9655,-1.0277,2.4391;3.9866,-1.593,.9974;-1.4081,2.5158,.3435;.9544,3.4286,.5867;-1.9457,-1.278,-.2982;-3.1406,-.7979,-.8481;-1.7456,-1.1762,1.0813;-4.1153,-.2274,-.0334;-2.721,-.6065,1.899;-3.9074,-.1295,1.3442;3.0522,.3373,1.1748;.0881,2.6002,-1.2024;-.1763,-2.482,-.5922;-1.3497,-2.5718,-1.912;1.6317,-2.0692,2.43;2.5921,-.8735,3.3223;1.0943,-.3748,2.5139;3.6987,-2.6476,.9601;4.6782,-1.4512,1.8326;4.5033,-1.3352,.0702;-1.4726,2.3305,1.4187;-1.8164,3.5092,.1372;-2.0157,1.7736,-.176;.9383,3.2513,1.6661;.6226,4.4536,.3983;1.9802,3.3252,.2263;-3.3048,-.8705,-1.9187;-.8214,-1.5402,1.5149;-5.0367,.1407,-.4715;-2.5505,-.5315,2.9676;-4.6656,.3166,1.9786; 0.4594467 0.2641261 0.2504228 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 -1473.66730899357 -1473.66730899 1 1.469342523373e+03 -7.005388917254e+03 2.294897696044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830521680 LenY= 2830211988 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. PT938.300S 2022-12-17T12:45:23.000 -88.86006 -77.18917 -19.15534 -19.15249 -19.09683 -10.24001 -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 -5.91046 -5.90681 -5.90079 -4.83293 -4.83235 -4.83109 -1.08565 -1.03563 -0.97929 -0.86670 -0.80997 -0.79383 -0.78472 -0.75063 -0.74459 -0.69426 -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 -0.41184 -0.40767 -0.39783 -0.39116 -0.39046 -0.38742 -0.38207 -0.36913 -0.36649 -0.36457 -0.35395 -0.34704 -0.34205 -0.33893 -0.33581 -0.33204 -0.31060 -0.30613 -0.30220 -0.26625 -0.25935 -0.24960 -0.03170 -0.01825 -0.00561 0.00447 0.01044 0.01643 0.02313 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 0.08834 0.08907 0.09566 0.09938 0.10181 0.10314 0.10949 0.11255 0.11351 0.11693 0.11981 0.12528 0.12615 0.13081 0.13687 0.13751 0.14188 0.14667 0.14766 0.15132 0.15258 0.15321 0.15966 0.16827 0.17132 0.17362 0.17545 0.17701 0.17771 0.18194 0.18590 0.18808 0.19171 0.19381 0.20034 0.20382 0.20451 0.20908 0.21092 0.21424 0.21465 0.22158 0.22382 0.22456 0.22900 0.23332 0.23605 0.23798 0.24181 0.24453 0.24576 0.24933 0.25040 0.25267 0.25915 0.26039 0.26720 0.26864 0.27257 0.27337 0.27712 0.27959 0.28264 0.29239 0.29790 0.30012 0.30557 0.30886 0.31046 0.31777 0.32179 0.32519 0.32961 0.33217 0.33595 0.34087 0.34751 0.35019 0.35447 0.35755 0.36350 0.36963 0.37531 0.37776 0.38240 0.39291 0.39863 0.40676 0.40992 0.41715 0.42352 0.43545 0.45075 0.45513 0.46447 0.47730 0.48055 0.48730 0.49447 0.49946 0.51378 0.52221 0.52730 0.53551 0.54608 0.54906 0.55133 0.55947 0.56188 0.57181 0.57397 0.57750 0.58546 0.59152 0.59993 0.60965 0.61800 0.62411 0.63121 0.63478 0.64159 0.65013 0.65733 0.66440 0.66677 0.67075 0.67809 0.68136 0.68562 0.68764 0.69894 0.70439 0.70511 0.70949 0.71412 0.71514 0.72091 0.72831 0.73714 0.74243 0.74553 0.74921 0.75384 0.75935 0.76700 0.77288 0.78069 0.78260 0.78683 0.79623 0.80339 0.81775 0.82076 0.83433 0.84148 0.85053 0.85870 0.85942 0.86663 0.87275 0.88729 0.89079 0.90552 0.92968 0.93495 0.95406 0.96354 0.96930 0.97323 0.98185 0.98748 1.00089 1.01525 1.01989 1.02929 1.03292 1.04507 1.05669 1.06572 1.07326 1.08615 1.09651 1.11690 1.12336 1.13163 1.14087 1.14667 1.15157 1.17005 1.17713 1.18445 1.19842 1.22228 1.22586 1.23936 1.25129 1.27496 1.28484 1.30350 1.30996 1.33553 1.35946 1.39278 1.42709 1.44243 1.44412 1.45980 1.47094 1.47341 1.47515 1.48378 1.49036 1.49559 1.50296 1.51479 1.52089 1.52654 1.53825 1.54887 1.55776 1.56508 1.57021 1.57133 1.57464 1.58971 1.59459 1.60192 1.60705 1.61767 1.63001 1.63758 1.64157 1.64691 1.65159 1.65825 1.66612 1.67249 1.67431 1.68177 1.68739 1.70350 1.71359 1.72052 1.73699 1.74910 1.76454 1.77082 1.77693 1.78189 1.78869 1.79076 1.79728 1.80610 1.81213 1.82469 1.83935 1.84426 1.86903 1.87251 1.88278 1.89430 1.90462 1.91288 1.92258 1.93396 1.94143 1.95268 1.95734 1.96251 1.96964 1.97413 1.98392 1.98856 2.00425 2.01259 2.04539 2.04877 2.06939 2.07256 2.07992 2.09370 2.09771 2.11257 2.12479 2.13770 2.16660 2.19043 2.19427 2.21521 2.24039 2.27106 2.28242 2.31037 2.32489 2.33277 2.36233 2.36401 2.37075 2.38797 2.39162 2.39925 2.42241 2.43455 2.45559 2.48661 2.49538 2.50898 2.51802 2.52010 2.53528 2.53761 2.54186 2.54577 2.55443 2.57214 2.58903 2.59605 2.60755 2.61194 2.61825 2.63569 2.63896 2.64741 2.66926 2.68106 2.69051 2.70777 2.70922 2.72279 2.73143 2.74173 2.75601 2.76187 2.76951 2.77815 2.78892 2.80854 2.81251 2.81998 2.83506 2.84854 2.85544 2.85932 2.86983 2.87250 2.88329 2.90131 2.90556 2.91655 2.93055 2.93691 2.94508 2.94679 2.95156 2.96568 2.97804 2.98406 3.00404 3.02700 3.04693 3.07962 3.09411 3.10740 3.11478 3.12910 3.17165 3.18410 3.19859 3.21395 3.25290 3.29610 3.36649 3.40026 3.41684 3.43444 3.46756 3.53238 3.55524 3.59014 3.63798 3.70367 3.78094 3.79183 3.79450 3.80551 3.81058 3.85180 3.85855 3.86091 3.86603 3.94987 3.96765 3.99842 4.03803 4.13921 4.15521 4.17036 4.17990 4.29515 4.30662 4.31212 4.84794 5.08664 5.09981 5.12085 5.14271 5.17841 5.21625 5.28065 5.46067 5.53783 7.31308 7.96691 13.99737 14.01745 14.12140 17.36578 17.48249 17.49774 23.64406 23.80827 23.82080 23.87406 23.96486 23.97154 23.97503 23.98107 23.98995 23.99708 24.07637 24.09881 24.19481 49.92976 49.93638 49.95036 163.42659 189.16001 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 0.126506 -0.253890 -0.073622 0.003191 -0.262378 -0.027374 0.005306 -0.842222 -0.487409 -0.478040 -0.599063 -0.387954 1.327766 -0.999576 -0.228886 -0.131938 -0.255821 -0.176076 0.212687 0.207463 0.257207 0.242633 0.168356 0.165413 0.170349 0.166747 0.166841 0.169783 0.167578 0.164257 0.183541 0.165529 0.166771 0.169815 0.156869 0.167038 0.158247 0.157502 0.156854 -0.00000 -3.3347 -0.7248 5.1500 6.1780 -122.3739 -117.4798 -125.7289 -8.3442 16.7550 4.1447 -0.5130 4.3810 -3.8680 -8.3442 16.7550 4.1447 -3.0922 24.3733 32.0592 7.0686 -1.6292 37.4250 -16.0194 -10.2992 -3.8053 -4.3810 -3803.5898 -1740.8154 -1495.9790 -154.2357 132.5603 -33.8705 11.8920 51.3812 14.8331 -1034.6360 -884.8157 -563.5175 42.9212 42.1329 -19.3693 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2022-12-17T00:00:00.000 0 Wavefunction iprobenfos CONF274 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.667309 RMSD=3.571e-09 Dipole=-1.0553946,0.1559409,-2.1839709 Quadrupole=2.5850132,3.6841145,-6.2691277,5.0780147,-12.1078809,3.2410189 PG=C01 [X(C13H21O3P1S1)] 0 -0.2042178861 0.8741566376 2.2036506173 0 1.2349422202 -0.1483461175 1.0690666815 0 1.8743958585 1.0006214277 0.1665283597 0 0.5331642973 -1.0688680201 -0.0409386504 0 2.1470145421 -0.8956609933 1.987078396 0 2.8919404048 0.6903787022 -0.8725724943 0 0.0234823546 -2.4200225048 0.2793281234 0 -1.0347519412 1.9871906274 0.9496225822 0 2.2499432298 0.92069461 -2.2260243445 0 4.0795705566 1.5855337337 -0.5847980295 0 -1.3502294777 -2.5224649191 -0.351917873 0 1.0252102892 -3.4283859535 -0.2517081448 0 -1.9661094226 1.2977512368 -0.0045231562 0 -3.2186255713 0.8406873414 0.4231591199 0 -1.5991718084 1.1174108122 -1.3410231361 0 -4.0860759324 0.2156896351 -0.4691020276 0 -2.4669768281 0.4931153957 -2.2363483682 0 -3.7116296133 0.0395056702 -1.8030283574 0 3.1758169881 -0.359458557 -0.7608306783 0 -0.0536604949 -2.5043867516 1.366879544 0 -0.2470904604 2.5313267997 0.4313420872 0 -1.5727855796 2.6880787085 1.5909948816 0 1.9164136937 1.9580906267 -2.3188630254 0 2.979746264 0.7204736288 -3.0158441738 0 1.3950487552 0.2573915062 -2.3677583329 0 3.7881402457 2.6380258978 -0.644890835 0 4.8680326483 1.4009531425 -1.3198789528 0 4.4795747996 1.38639457 0.4118617267 0 -1.2833078076 -2.4005679344 -1.4360086539 0 -1.7796104651 -3.5055224572 -0.1387754474 0 -2.0174675839 -1.7563158967 0.0452923183 0 1.1407146707 -3.3143869954 -1.3336068163 0 0.6740353467 -4.4434657795 -0.0452263251 0 1.9992574842 -3.2957977797 0.224144109 0 -3.5123019704 0.9740371122 1.4597319643 0 -0.629381119 1.4631629409 -1.6794951639 0 -5.0537215549 -0.1337876588 -0.1255168852 0 -2.1673629933 0.3574599421 -3.2700058382 0 -4.3863265151 -0.4489806553 -2.4976272503 Gaussian 16 17-Dec-2022 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:-.2042,.8742,2.2037;1.2349,-.1483,1.0691;1.8744,1.0006,.1665;.5332,-1.0689,-.0409;2.147,-.8957,1.9871;2.8919,.6904,-.8726;.0235,-2.42,.2793;-1.0348,1.9872,.9496;2.2499,.9207,-2.226;4.0796,1.5855,-.5848;-1.3502,-2.5225,-.3519;1.0252,-3.4284,-.2517;-1.9661,1.2978,-.0045;-3.2186,.8407,.4232;-1.5992,1.1174,-1.341;-4.0861,.2157,-.4691;-2.467,.4931,-2.2363;-3.7116,.0395,-1.803;3.1758,-.3595,-.7608;-.0537,-2.5044,1.3669;-.2471,2.5313,.4313;-1.5728,2.6881,1.591;1.9164,1.9581,-2.3189;2.9797,.7205,-3.0158;1.395,.2574,-2.3678;3.7881,2.638,-.6449;4.868,1.401,-1.3199;4.4796,1.3864,.4119;-1.2833,-2.4006,-1.436;-1.7796,-3.5055,-.1388;-2.0175,-1.7563,.0453;1.1407,-3.3144,-1.3336;.674,-4.4435,-.0452;1.9993,-3.2958,.2241;-3.5123,.974,1.4597;-.6294,1.4632,-1.6795;-5.0537,-.1338,-.1255;-2.1674,.3575,-3.27;-4.3863,-.449,-2.4976; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF2 #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 CONF274 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 1767.5296170232 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 -0.0462575332 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.098565 0.000000 2.913159 1.594868 0.000000 3.058964 1.603735 2.474819 0.000000 2.950839 1.494356 2.642841 2.597569 0.000000 4.368423 2.686832 1.487070 3.057841 3.353810 0.000000 3.821843 2.692923 3.890939 1.479177 3.122415 4.385148 0.000000 1.871154 3.118701 3.170126 3.574782 4.417102 4.518963 4.581777 0.000000 5.064296 3.609806 2.423166 3.417644 4.589115 1.515598 4.732263 4.691628 0.000000 5.160654 3.719344 2.401959 4.463029 4.062714 1.514788 5.765678 5.354631 2.546207 0.000000 4.402421 3.786654 4.804075 2.399338 4.510888 5.346910 1.515272 4.704309 5.322487 6.812680 0.000000 5.104131 3.542188 4.529033 2.419475 3.561644 4.564469 1.517318 5.917357 4.930760 5.880430 2.544297 0.000000 2.856523 3.672945 3.855778 3.442177 5.069055 4.972229 4.226214 1.501049 4.780412 6.080278 3.885105 5.598702 0.000000 3.501132 4.607564 5.101990 4.235294 5.852422 6.248242 4.600454 2.522090 6.076991 7.405028 3.924594 6.057275 1.400220 0.000000 3.817038 3.929742 3.788406 3.319170 5.400244 4.535625 4.215683 2.514388 3.954442 5.747967 3.780079 5.360807 1.397640 2.410715 0.000000 4.758782 5.550830 6.045442 4.813605 6.791122 7.005771 4.939190 3.802838 6.612787 8.280558 3.872477 6.281066 2.425067 1.392560 2.785326 0.000000 4.997886 5.004143 4.987875 4.032426 6.407414 5.533244 4.584472 3.799203 4.736271 6.839465 3.727188 5.613585 2.424737 2.785455 1.394431 2.412801 0.000000 5.389996 5.723005 6.000548 4.727761 7.040111 6.700487 4.933209 4.305373 6.041173 8.035987 3.774338 6.072110 2.804397 2.416786 2.416155 1.396643 1.393804 0.000000 4.662037 2.675834 2.098454 2.829332 2.982776 1.093266 3.907054 5.114812 2.154722 2.151918 5.032982 3.781882 5.455067 6.612948 5.031728 7.290473 5.894502 6.977268 0.000000 3.483878 2.701873 4.176521 2.094524 2.795642 4.888582 1.093543 4.616374 5.472361 6.133522 2.153064 2.153500 4.471516 4.700759 4.778991 5.199040 5.271847 5.468130 4.422374 0.000000 2.426753 3.127900 2.629428 3.713926 4.460527 3.865592 4.961066 1.088627 3.986340 4.543904 5.231751 6.132168 2.160258 3.418823 2.639803 4.572831 4.024770 4.817117 4.636185 5.125530 0.000000 2.353431 4.025053 4.093858 4.605744 5.180443 5.476655 5.510103 1.091825 5.683884 6.156201 5.565448 6.896106 2.152532 2.735961 3.326323 4.083300 4.501777 4.807181 6.112920 5.414764 1.768285 0.000000 5.111274 4.047165 2.663772 4.032964 5.170900 2.156502 5.431543 4.403774 1.093641 2.797325 5.883469 5.837937 4.567954 5.927555 3.744630 6.518240 4.622453 5.968411 3.063429 6.113885 3.545840 5.290972 0.000000 6.115911 4.526112 3.380500 4.247066 5.323022 2.145281 5.427741 5.783225 1.093854 2.804983 6.030078 5.354782 5.819175 7.089500 4.891735 7.527718 5.506914 6.834409 2.507944 6.229731 5.057149 6.769046 1.774304 0.000000 4.882195 3.464394 2.684171 2.813521 4.567230 2.159570 4.007095 4.461071 1.091286 3.485623 4.396336 4.266076 4.238468 5.423601 3.280118 5.800807 3.871444 5.142427 2.476662 4.865562 3.962621 5.512532 1.779491 1.773620 0.000000 5.211943 4.149740 2.646113 4.969979 4.701861 2.156002 6.372651 5.121167 2.795579 1.093747 7.288302 6.677554 5.942878 7.312040 5.640922 8.240261 6.801461 8.021230 3.061584 6.726891 4.177649 5.808719 2.601510 3.154668 3.789799 0.000000 6.198427 4.615922 3.366234 5.150416 4.859459 2.147077 6.373930 6.351156 2.811786 1.093657 7.415992 6.263449 6.960338 8.291328 6.473452 9.072196 7.447580 8.700435 2.505031 6.833258 5.523496 7.184290 3.165506 2.627732 3.803604 1.775423 0.000000 5.040914 3.648971 2.644989 4.669850 3.623523 2.157497 5.862008 5.572965 3.485194 1.092241 7.060394 5.962807 6.459727 7.717526 6.332150 8.690053 7.487693 8.591605 2.474469 6.049831 4.863395 6.302048 3.788600 3.800277 4.302933 1.778029 1.774834 0.000000 5.013519 4.205887 4.909919 2.649380 5.074385 5.225333 2.156492 5.000544 4.913122 6.736025 1.092973 2.790741 4.024044 4.208051 3.533407 3.954140 3.227231 3.461995 4.950332 3.062514 5.374414 5.927974 5.478645 5.514564 3.886708 7.192557 7.232153 7.139084 0.000000 5.210606 4.670872 5.809501 3.360920 5.171945 6.321980 2.145755 5.648834 6.339188 7.774818 1.093709 2.808153 4.808767 4.612600 4.780112 4.390480 4.567427 4.366882 5.902621 2.499635 6.254375 6.433939 6.947262 6.984844 5.404290 8.306575 8.346237 7.963131 1.774839 0.000000 3.855615 3.769861 4.770954 2.643056 4.674845 5.561571 2.158878 3.974592 5.525944 6.981321 1.090856 3.484525 3.054905 2.886172 3.217941 2.903885 3.235411 3.084064 5.437945 2.482487 4.654799 4.726477 5.904360 6.362169 4.639299 7.313800 7.696892 7.226518 1.774346 1.774875 0.000000 5.644903 3.975617 4.626877 2.661290 4.229637 4.395167 2.156306 6.168672 4.467965 5.762535 2.792070 1.094003 5.717573 6.273334 5.210361 6.366172 5.322354 5.917280 3.633362 3.061904 6.262062 7.207355 5.419544 4.742579 3.727165 6.550909 6.010617 6.024284 2.592573 3.161084 3.781939 0.000000 5.840024 4.472619 5.578870 3.377540 4.345900 5.653314 2.150088 6.727780 6.001132 6.945332 2.807481 1.093776 6.319303 6.579853 6.145723 6.674283 6.247944 6.513137 4.842532 2.506713 7.051477 7.654041 6.906001 6.388047 5.292643 7.759173 7.305586 6.976986 3.152602 2.628472 3.804360 1.775537 0.000000 5.114907 3.347316 4.298619 2.679350 2.981682 4.229571 2.161878 6.135267 4.883132 5.367447 3.485535 1.092146 6.072653 6.661563 5.905493 7.059916 6.352727 6.917218 3.313089 2.479243 6.248551 7.101729 5.837559 5.252554 4.439390 6.258242 5.716060 5.301899 3.785866 3.802044 4.305354 1.778772 1.773673 0.000000 3.392169 4.893740 5.539819 4.774020 5.983455 6.821615 5.041306 2.724875 6.840403 7.886099 4.492456 6.549761 2.153960 1.085593 3.394827 2.150513 3.871046 3.399807 7.172172 4.906145 3.760897 2.591697 6.687084 7.889345 6.264611 7.777837 8.839599 8.070822 4.974102 5.062006 3.419064 6.916928 7.009968 7.080639 0.000000 3.950508 3.691511 3.144940 3.232269 5.168770 3.694323 4.397994 2.711308 2.980516 4.836069 4.262313 5.357565 2.149357 3.393054 1.083790 3.869106 2.151241 3.397398 4.318035 5.035206 2.396404 3.617532 2.671108 3.919594 2.454772 4.686705 5.509515 5.520969 3.926235 5.327727 3.907265 5.106649 6.265620 5.760320 4.290131 0.000000 5.473450 6.401135 7.026449 5.665229 7.542818 8.023147 5.582900 4.669753 7.672521 9.305054 4.412810 6.915469 3.405480 2.149005 3.869996 1.084677 3.397038 2.155293 8.257109 5.731282 5.524186 4.798568 7.600625 8.580231 6.838663 9.280691 10.110546 9.668685 4.590392 4.699848 3.446826 7.067300 7.168471 7.737253 2.473108 4.953775 0.000000 5.837964 5.537063 5.344084 4.444562 6.915280 5.608482 5.011186 4.663056 4.573809 6.909608 4.180540 5.799593 3.404119 3.870159 2.149730 3.398032 1.084721 2.153573 5.946386 5.844537 4.702459 5.423526 4.488198 5.166150 3.676254 6.896392 7.374867 7.667897 3.428092 4.987744 3.934682 5.308058 6.443728 6.551038 4.955749 2.473397 4.296534 0.000000 6.429832 6.664109 6.956703 5.533622 7.937043 7.544012 5.571616 5.389946 6.781582 8.914571 4.256911 6.573107 3.888970 3.399671 3.399933 2.155656 2.154000 1.084575 7.759542 6.158823 5.881698 5.871455 6.749110 7.476309 5.825816 8.932197 9.510652 9.509886 3.816340 4.658497 3.713093 6.333536 6.897640 7.502539 4.295299 4.294214 2.484285 2.484092 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:.0683,-.7235,-2.2465;1.3502,.232,-.8873;1.8845,-.9673,.018;.5111,1.085,.1805;2.3611,1.033,-1.6422;2.7655,-.7176,1.1898;.033,2.4521,-.1204;-.8995,-1.9092,-1.1701;1.9655,-1.0277,2.4391;3.9866,-1.593,.9974;-1.4081,2.5158,.3435;.9544,3.4286,.5867;-1.9457,-1.278,-.2982;-3.1406,-.7979,-.8481;-1.7456,-1.1762,1.0813;-4.1153,-.2274,-.0334;-2.721,-.6065,1.899;-3.9074,-.1295,1.3442;3.0522,.3373,1.1748;.0881,2.6002,-1.2024;-.1763,-2.482,-.5922;-1.3497,-2.5718,-1.912;1.6317,-2.0692,2.43;2.5921,-.8735,3.3223;1.0943,-.3748,2.5139;3.6987,-2.6476,.9601;4.6782,-1.4512,1.8326;4.5033,-1.3352,.0702;-1.4726,2.3305,1.4187;-1.8164,3.5092,.1372;-2.0157,1.7736,-.176;.9383,3.2513,1.6661;.6226,4.4536,.3983;1.9802,3.3252,.2263;-3.3048,-.8705,-1.9187;-.8214,-1.5402,1.5149;-5.0367,.1407,-.4715;-2.5505,-.5315,2.9676;-4.6656,.3166,1.9786; 0.4594467 0.2641261 0.2504228 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 -1473.66730899357 -1473.66730899 1 1.469342523373e+03 -7.005388917254e+03 2.294897696044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830521680 LenY= 2830211988 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 241.37 0.0022 0.000 75 79 0.11834 76 78 0.51932 77 78 -0.13139 77 79 0.43238 -1473.47853605 2 Singlet-A 5.1964 238.60 0.0631 0.000 75 78 -0.34331 77 78 0.56260 77 79 0.13541 77 80 -0.11296 3 Singlet-A 5.6284 220.28 0.1577 0.000 75 78 0.50190 75 80 -0.10742 76 78 0.15652 76 79 -0.24198 77 78 0.34668 77 80 0.10835 4 Singlet-A 5.7436 215.87 0.0095 0.000 75 78 -0.22914 75 80 -0.25300 76 80 -0.11299 77 80 0.56981 5 Singlet-A 5.8765 210.98 0.1035 0.000 75 79 0.45406 76 78 0.24182 76 79 0.20934 77 79 -0.42032 6 Singlet-A 6.1243 202.45 0.0315 0.000 75 79 0.14540 75 80 0.37191 76 79 -0.18038 76 80 0.38971 77 80 0.28650 77 81 0.11730 77 82 0.17356 7 Singlet-A 6.2024 199.90 0.0785 0.000 75 79 0.27990 75 80 -0.15567 75 81 -0.11292 76 78 -0.10842 76 79 -0.16180 77 80 -0.20715 77 81 0.51778 77 83 -0.10131 8 Singlet-A 6.2264 199.13 0.0894 0.000 75 78 0.16572 75 79 0.21266 75 80 -0.24614 76 78 -0.24687 76 79 0.21256 76 80 0.33398 76 81 0.18712 77 79 0.19584 77 81 -0.17054 77 82 -0.16687 9 Singlet-A 6.3266 195.97 0.1458 0.000 75 78 -0.15594 75 79 -0.20030 75 80 -0.21131 76 78 0.20549 76 79 -0.18037 76 80 0.40444 76 81 -0.10112 76 82 0.11565 77 79 -0.19457 77 82 -0.21004 10 Singlet-A 6.3736 194.53 0.0152 0.000 75 80 -0.28558 75 82 0.11215 76 82 0.13735 77 81 -0.13591 77 82 0.57415 77 83 0.10147 PT30723.400S 2022-12-17T13:20:39.000 -88.86006 -77.18917 -19.15534 -19.15249 -19.09683 -10.24001 -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 -5.91046 -5.90681 -5.90079 -4.83293 -4.83235 -4.83109 -1.08565 -1.03563 -0.97929 -0.86670 -0.80997 -0.79383 -0.78472 -0.75063 -0.74459 -0.69426 -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 -0.41184 -0.40767 -0.39783 -0.39116 -0.39046 -0.38742 -0.38207 -0.36913 -0.36649 -0.36457 -0.35395 -0.34704 -0.34205 -0.33893 -0.33581 -0.33204 -0.31060 -0.30613 -0.30220 -0.26625 -0.25935 -0.24960 -0.03170 -0.01825 -0.00561 0.00447 0.01044 0.01643 0.02313 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 0.08834 0.08907 0.09566 0.09938 0.10181 0.10314 0.10949 0.11255 0.11351 0.11693 0.11981 0.12528 0.12615 0.13081 0.13687 0.13751 0.14188 0.14667 0.14766 0.15132 0.15258 0.15321 0.15966 0.16827 0.17132 0.17362 0.17545 0.17701 0.17771 0.18194 0.18590 0.18808 0.19171 0.19381 0.20034 0.20382 0.20451 0.20908 0.21092 0.21424 0.21465 0.22158 0.22382 0.22456 0.22900 0.23332 0.23605 0.23798 0.24181 0.24453 0.24576 0.24933 0.25040 0.25267 0.25915 0.26039 0.26720 0.26864 0.27257 0.27337 0.27712 0.27959 0.28264 0.29239 0.29790 0.30012 0.30557 0.30886 0.31046 0.31777 0.32179 0.32519 0.32961 0.33217 0.33595 0.34087 0.34751 0.35019 0.35447 0.35755 0.36350 0.36963 0.37531 0.37776 0.38240 0.39291 0.39863 0.40676 0.40992 0.41715 0.42352 0.43545 0.45075 0.45513 0.46447 0.47730 0.48055 0.48730 0.49447 0.49946 0.51378 0.52221 0.52730 0.53551 0.54608 0.54906 0.55133 0.55947 0.56188 0.57181 0.57397 0.57750 0.58546 0.59152 0.59993 0.60965 0.61800 0.62411 0.63121 0.63478 0.64159 0.65013 0.65733 0.66440 0.66677 0.67075 0.67809 0.68136 0.68562 0.68764 0.69894 0.70439 0.70511 0.70949 0.71412 0.71514 0.72091 0.72831 0.73714 0.74243 0.74553 0.74921 0.75384 0.75935 0.76700 0.77288 0.78069 0.78260 0.78683 0.79623 0.80339 0.81775 0.82076 0.83433 0.84148 0.85053 0.85870 0.85942 0.86663 0.87275 0.88729 0.89079 0.90552 0.92968 0.93495 0.95406 0.96354 0.96930 0.97323 0.98185 0.98748 1.00089 1.01525 1.01989 1.02929 1.03292 1.04507 1.05669 1.06572 1.07326 1.08615 1.09651 1.11690 1.12336 1.13163 1.14087 1.14667 1.15157 1.17005 1.17713 1.18445 1.19842 1.22228 1.22586 1.23936 1.25129 1.27496 1.28484 1.30350 1.30996 1.33553 1.35946 1.39278 1.42709 1.44243 1.44412 1.45980 1.47094 1.47341 1.47515 1.48378 1.49036 1.49559 1.50296 1.51479 1.52089 1.52654 1.53825 1.54887 1.55776 1.56508 1.57021 1.57133 1.57464 1.58971 1.59459 1.60192 1.60705 1.61767 1.63001 1.63758 1.64157 1.64691 1.65159 1.65825 1.66612 1.67249 1.67431 1.68177 1.68739 1.70350 1.71359 1.72052 1.73699 1.74910 1.76454 1.77082 1.77693 1.78189 1.78869 1.79076 1.79728 1.80610 1.81213 1.82469 1.83935 1.84426 1.86903 1.87251 1.88278 1.89430 1.90462 1.91288 1.92258 1.93396 1.94143 1.95268 1.95734 1.96251 1.96964 1.97413 1.98392 1.98856 2.00425 2.01259 2.04539 2.04877 2.06939 2.07256 2.07992 2.09370 2.09771 2.11257 2.12479 2.13770 2.16660 2.19043 2.19427 2.21521 2.24039 2.27106 2.28242 2.31037 2.32489 2.33277 2.36233 2.36401 2.37075 2.38797 2.39162 2.39925 2.42241 2.43455 2.45559 2.48661 2.49538 2.50898 2.51802 2.52010 2.53528 2.53761 2.54186 2.54577 2.55443 2.57214 2.58903 2.59605 2.60755 2.61194 2.61825 2.63569 2.63896 2.64741 2.66926 2.68106 2.69051 2.70777 2.70922 2.72279 2.73143 2.74173 2.75601 2.76187 2.76951 2.77815 2.78892 2.80854 2.81251 2.81998 2.83506 2.84854 2.85544 2.85932 2.86983 2.87250 2.88329 2.90131 2.90556 2.91655 2.93055 2.93691 2.94508 2.94679 2.95156 2.96568 2.97804 2.98406 3.00404 3.02700 3.04693 3.07962 3.09411 3.10740 3.11478 3.12910 3.17165 3.18410 3.19859 3.21395 3.25290 3.29610 3.36649 3.40026 3.41684 3.43444 3.46756 3.53238 3.55524 3.59014 3.63798 3.70367 3.78094 3.79183 3.79450 3.80551 3.81058 3.85180 3.85855 3.86091 3.86603 3.94987 3.96765 3.99842 4.03803 4.13921 4.15521 4.17036 4.17990 4.29515 4.30662 4.31212 4.84794 5.08664 5.09981 5.12085 5.14271 5.17841 5.21625 5.28065 5.46067 5.53783 7.31308 7.96691 13.99737 14.01745 14.12140 17.36578 17.48249 17.49774 23.64406 23.80827 23.82080 23.87406 23.96486 23.97154 23.97503 23.98107 23.98995 23.99708 24.07637 24.09881 24.19481 49.92976 49.93638 49.95036 163.42659 189.16001 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 0.126506 -0.253890 -0.073622 0.003191 -0.262378 -0.027374 0.005306 -0.842222 -0.487409 -0.478040 -0.599063 -0.387954 1.327766 -0.999576 -0.228886 -0.131938 -0.255821 -0.176076 0.212687 0.207463 0.257207 0.242633 0.168356 0.165413 0.170349 0.166747 0.166841 0.169783 0.167578 0.164257 0.183541 0.165529 0.166771 0.169815 0.156869 0.167038 0.158247 0.157502 0.156854 -0.00000 -3.3347 -0.7248 5.1500 6.1780 -122.3739 -117.4798 -125.7289 -8.3442 16.7550 4.1447 -0.5130 4.3810 -3.8680 -8.3442 16.7550 4.1447 -3.0922 24.3733 32.0592 7.0686 -1.6292 37.4250 -16.0194 -10.2992 -3.8053 -4.3810 -3803.5898 -1740.8154 -1495.9790 -154.2357 132.5603 -33.8705 11.8920 51.3812 14.8331 -1034.6360 -884.8157 -563.5175 42.9212 42.1329 -19.3693 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2022-12-17T00:00:00.000 0 Electronic spectrum iprobenfos CONF274 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.667309 RMSD=3.535e-09 PG=C01 [X(C13H21O3P1S1)] 0 -0.2042178861 0.8741566376 2.2036506173 0 1.2349422202 -0.1483461175 1.0690666815 0 1.8743958585 1.0006214277 0.1665283597 0 0.5331642973 -1.0688680201 -0.0409386504 0 2.1470145421 -0.8956609933 1.987078396 0 2.8919404048 0.6903787022 -0.8725724943 0 0.0234823546 -2.4200225048 0.2793281234 0 -1.0347519412 1.9871906274 0.9496225822 0 2.2499432298 0.92069461 -2.2260243445 0 4.0795705566 1.5855337337 -0.5847980295 0 -1.3502294777 -2.5224649191 -0.351917873 0 1.0252102892 -3.4283859535 -0.2517081448 0 -1.9661094226 1.2977512368 -0.0045231562 0 -3.2186255713 0.8406873414 0.4231591199 0 -1.5991718084 1.1174108122 -1.3410231361 0 -4.0860759324 0.2156896351 -0.4691020276 0 -2.4669768281 0.4931153957 -2.2363483682 0 -3.7116296133 0.0395056702 -1.8030283574 0 3.1758169881 -0.359458557 -0.7608306783 0 -0.0536604949 -2.5043867516 1.366879544 0 -0.2470904604 2.5313267997 0.4313420872 0 -1.5727855796 2.6880787085 1.5909948816 0 1.9164136937 1.9580906267 -2.3188630254 0 2.979746264 0.7204736288 -3.0158441738 0 1.3950487552 0.2573915062 -2.3677583329 0 3.7881402457 2.6380258978 -0.644890835 0 4.8680326483 1.4009531425 -1.3198789528 0 4.4795747996 1.38639457 0.4118617267 0 -1.2833078076 -2.4005679344 -1.4360086539 0 -1.7796104651 -3.5055224572 -0.1387754474 0 -2.0174675839 -1.7563158967 0.0452923183 0 1.1407146707 -3.3143869954 -1.3336068163 0 0.6740353467 -4.4434657795 -0.0452263251 0 1.9992574842 -3.2957977797 0.224144109 0 -3.5123019704 0.9740371122 1.4597319643 0 -0.629381119 1.4631629409 -1.6794951639 0 -5.0537215549 -0.1337876588 -0.1255168852 0 -2.1673629933 0.3574599421 -3.2700058382 0 -4.3863265151 -0.4489806553 -2.4976272503 Gaussian 16 17-Dec-2022 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:-.2042,.8742,2.2037;1.2349,-.1483,1.0691;1.8744,1.0006,.1665;.5332,-1.0689,-.0409;2.147,-.8957,1.9871;2.8919,.6904,-.8726;.0235,-2.42,.2793;-1.0348,1.9872,.9496;2.2499,.9207,-2.226;4.0796,1.5855,-.5848;-1.3502,-2.5225,-.3519;1.0252,-3.4284,-.2517;-1.9661,1.2978,-.0045;-3.2186,.8407,.4232;-1.5992,1.1174,-1.341;-4.0861,.2157,-.4691;-2.467,.4931,-2.2363;-3.7116,.0395,-1.803;3.1758,-.3595,-.7608;-.0537,-2.5044,1.3669;-.2471,2.5313,.4313;-1.5728,2.6881,1.591;1.9164,1.9581,-2.3189;2.9797,.7205,-3.0158;1.395,.2574,-2.3678;3.7881,2.638,-.6449;4.868,1.401,-1.3199;4.4796,1.3864,.4119;-1.2833,-2.4006,-1.436;-1.7796,-3.5055,-.1388;-2.0175,-1.7563,.0453;1.1407,-3.3144,-1.3336;.674,-4.4435,-.0452;1.9993,-3.2958,.2241;-3.5123,.974,1.4597;-.6294,1.4632,-1.6795;-5.0537,-.1338,-.1255;-2.1674,.3575,-3.27;-4.3863,-.449,-2.4976; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF2 #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 CONF274 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 1767.5296170232 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 -0.0462575332 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.098565 0.000000 2.913159 1.594868 0.000000 3.058964 1.603735 2.474819 0.000000 2.950839 1.494356 2.642841 2.597569 0.000000 4.368423 2.686832 1.487070 3.057841 3.353810 0.000000 3.821843 2.692923 3.890939 1.479177 3.122415 4.385148 0.000000 1.871154 3.118701 3.170126 3.574782 4.417102 4.518963 4.581777 0.000000 5.064296 3.609806 2.423166 3.417644 4.589115 1.515598 4.732263 4.691628 0.000000 5.160654 3.719344 2.401959 4.463029 4.062714 1.514788 5.765678 5.354631 2.546207 0.000000 4.402421 3.786654 4.804075 2.399338 4.510888 5.346910 1.515272 4.704309 5.322487 6.812680 0.000000 5.104131 3.542188 4.529033 2.419475 3.561644 4.564469 1.517318 5.917357 4.930760 5.880430 2.544297 0.000000 2.856523 3.672945 3.855778 3.442177 5.069055 4.972229 4.226214 1.501049 4.780412 6.080278 3.885105 5.598702 0.000000 3.501132 4.607564 5.101990 4.235294 5.852422 6.248242 4.600454 2.522090 6.076991 7.405028 3.924594 6.057275 1.400220 0.000000 3.817038 3.929742 3.788406 3.319170 5.400244 4.535625 4.215683 2.514388 3.954442 5.747967 3.780079 5.360807 1.397640 2.410715 0.000000 4.758782 5.550830 6.045442 4.813605 6.791122 7.005771 4.939190 3.802838 6.612787 8.280558 3.872477 6.281066 2.425067 1.392560 2.785326 0.000000 4.997886 5.004143 4.987875 4.032426 6.407414 5.533244 4.584472 3.799203 4.736271 6.839465 3.727188 5.613585 2.424737 2.785455 1.394431 2.412801 0.000000 5.389996 5.723005 6.000548 4.727761 7.040111 6.700487 4.933209 4.305373 6.041173 8.035987 3.774338 6.072110 2.804397 2.416786 2.416155 1.396643 1.393804 0.000000 4.662037 2.675834 2.098454 2.829332 2.982776 1.093266 3.907054 5.114812 2.154722 2.151918 5.032982 3.781882 5.455067 6.612948 5.031728 7.290473 5.894502 6.977268 0.000000 3.483878 2.701873 4.176521 2.094524 2.795642 4.888582 1.093543 4.616374 5.472361 6.133522 2.153064 2.153500 4.471516 4.700759 4.778991 5.199040 5.271847 5.468130 4.422374 0.000000 2.426753 3.127900 2.629428 3.713926 4.460527 3.865592 4.961066 1.088627 3.986340 4.543904 5.231751 6.132168 2.160258 3.418823 2.639803 4.572831 4.024770 4.817117 4.636185 5.125530 0.000000 2.353431 4.025053 4.093858 4.605744 5.180443 5.476655 5.510103 1.091825 5.683884 6.156201 5.565448 6.896106 2.152532 2.735961 3.326323 4.083300 4.501777 4.807181 6.112920 5.414764 1.768285 0.000000 5.111274 4.047165 2.663772 4.032964 5.170900 2.156502 5.431543 4.403774 1.093641 2.797325 5.883469 5.837937 4.567954 5.927555 3.744630 6.518240 4.622453 5.968411 3.063429 6.113885 3.545840 5.290972 0.000000 6.115911 4.526112 3.380500 4.247066 5.323022 2.145281 5.427741 5.783225 1.093854 2.804983 6.030078 5.354782 5.819175 7.089500 4.891735 7.527718 5.506914 6.834409 2.507944 6.229731 5.057149 6.769046 1.774304 0.000000 4.882195 3.464394 2.684171 2.813521 4.567230 2.159570 4.007095 4.461071 1.091286 3.485623 4.396336 4.266076 4.238468 5.423601 3.280118 5.800807 3.871444 5.142427 2.476662 4.865562 3.962621 5.512532 1.779491 1.773620 0.000000 5.211943 4.149740 2.646113 4.969979 4.701861 2.156002 6.372651 5.121167 2.795579 1.093747 7.288302 6.677554 5.942878 7.312040 5.640922 8.240261 6.801461 8.021230 3.061584 6.726891 4.177649 5.808719 2.601510 3.154668 3.789799 0.000000 6.198427 4.615922 3.366234 5.150416 4.859459 2.147077 6.373930 6.351156 2.811786 1.093657 7.415992 6.263449 6.960338 8.291328 6.473452 9.072196 7.447580 8.700435 2.505031 6.833258 5.523496 7.184290 3.165506 2.627732 3.803604 1.775423 0.000000 5.040914 3.648971 2.644989 4.669850 3.623523 2.157497 5.862008 5.572965 3.485194 1.092241 7.060394 5.962807 6.459727 7.717526 6.332150 8.690053 7.487693 8.591605 2.474469 6.049831 4.863395 6.302048 3.788600 3.800277 4.302933 1.778029 1.774834 0.000000 5.013519 4.205887 4.909919 2.649380 5.074385 5.225333 2.156492 5.000544 4.913122 6.736025 1.092973 2.790741 4.024044 4.208051 3.533407 3.954140 3.227231 3.461995 4.950332 3.062514 5.374414 5.927974 5.478645 5.514564 3.886708 7.192557 7.232153 7.139084 0.000000 5.210606 4.670872 5.809501 3.360920 5.171945 6.321980 2.145755 5.648834 6.339188 7.774818 1.093709 2.808153 4.808767 4.612600 4.780112 4.390480 4.567427 4.366882 5.902621 2.499635 6.254375 6.433939 6.947262 6.984844 5.404290 8.306575 8.346237 7.963131 1.774839 0.000000 3.855615 3.769861 4.770954 2.643056 4.674845 5.561571 2.158878 3.974592 5.525944 6.981321 1.090856 3.484525 3.054905 2.886172 3.217941 2.903885 3.235411 3.084064 5.437945 2.482487 4.654799 4.726477 5.904360 6.362169 4.639299 7.313800 7.696892 7.226518 1.774346 1.774875 0.000000 5.644903 3.975617 4.626877 2.661290 4.229637 4.395167 2.156306 6.168672 4.467965 5.762535 2.792070 1.094003 5.717573 6.273334 5.210361 6.366172 5.322354 5.917280 3.633362 3.061904 6.262062 7.207355 5.419544 4.742579 3.727165 6.550909 6.010617 6.024284 2.592573 3.161084 3.781939 0.000000 5.840024 4.472619 5.578870 3.377540 4.345900 5.653314 2.150088 6.727780 6.001132 6.945332 2.807481 1.093776 6.319303 6.579853 6.145723 6.674283 6.247944 6.513137 4.842532 2.506713 7.051477 7.654041 6.906001 6.388047 5.292643 7.759173 7.305586 6.976986 3.152602 2.628472 3.804360 1.775537 0.000000 5.114907 3.347316 4.298619 2.679350 2.981682 4.229571 2.161878 6.135267 4.883132 5.367447 3.485535 1.092146 6.072653 6.661563 5.905493 7.059916 6.352727 6.917218 3.313089 2.479243 6.248551 7.101729 5.837559 5.252554 4.439390 6.258242 5.716060 5.301899 3.785866 3.802044 4.305354 1.778772 1.773673 0.000000 3.392169 4.893740 5.539819 4.774020 5.983455 6.821615 5.041306 2.724875 6.840403 7.886099 4.492456 6.549761 2.153960 1.085593 3.394827 2.150513 3.871046 3.399807 7.172172 4.906145 3.760897 2.591697 6.687084 7.889345 6.264611 7.777837 8.839599 8.070822 4.974102 5.062006 3.419064 6.916928 7.009968 7.080639 0.000000 3.950508 3.691511 3.144940 3.232269 5.168770 3.694323 4.397994 2.711308 2.980516 4.836069 4.262313 5.357565 2.149357 3.393054 1.083790 3.869106 2.151241 3.397398 4.318035 5.035206 2.396404 3.617532 2.671108 3.919594 2.454772 4.686705 5.509515 5.520969 3.926235 5.327727 3.907265 5.106649 6.265620 5.760320 4.290131 0.000000 5.473450 6.401135 7.026449 5.665229 7.542818 8.023147 5.582900 4.669753 7.672521 9.305054 4.412810 6.915469 3.405480 2.149005 3.869996 1.084677 3.397038 2.155293 8.257109 5.731282 5.524186 4.798568 7.600625 8.580231 6.838663 9.280691 10.110546 9.668685 4.590392 4.699848 3.446826 7.067300 7.168471 7.737253 2.473108 4.953775 0.000000 5.837964 5.537063 5.344084 4.444562 6.915280 5.608482 5.011186 4.663056 4.573809 6.909608 4.180540 5.799593 3.404119 3.870159 2.149730 3.398032 1.084721 2.153573 5.946386 5.844537 4.702459 5.423526 4.488198 5.166150 3.676254 6.896392 7.374867 7.667897 3.428092 4.987744 3.934682 5.308058 6.443728 6.551038 4.955749 2.473397 4.296534 0.000000 6.429832 6.664109 6.956703 5.533622 7.937043 7.544012 5.571616 5.389946 6.781582 8.914571 4.256911 6.573107 3.888970 3.399671 3.399933 2.155656 2.154000 1.084575 7.759542 6.158823 5.881698 5.871455 6.749110 7.476309 5.825816 8.932197 9.510652 9.509886 3.816340 4.658497 3.713093 6.333536 6.897640 7.502539 4.295299 4.294214 2.484285 2.484092 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:.0683,-.7235,-2.2465;1.3502,.232,-.8873;1.8845,-.9673,.018;.5111,1.085,.1805;2.3611,1.033,-1.6422;2.7655,-.7176,1.1898;.033,2.4521,-.1204;-.8995,-1.9092,-1.1701;1.9655,-1.0277,2.4391;3.9866,-1.593,.9974;-1.4081,2.5158,.3435;.9544,3.4286,.5867;-1.9457,-1.278,-.2982;-3.1406,-.7979,-.8481;-1.7456,-1.1762,1.0813;-4.1153,-.2274,-.0334;-2.721,-.6065,1.899;-3.9074,-.1295,1.3442;3.0522,.3373,1.1748;.0881,2.6002,-1.2024;-.1763,-2.482,-.5922;-1.3497,-2.5718,-1.912;1.6317,-2.0692,2.43;2.5921,-.8735,3.3223;1.0943,-.3748,2.5139;3.6987,-2.6476,.9601;4.6782,-1.4512,1.8326;4.5033,-1.3352,.0702;-1.4726,2.3305,1.4187;-1.8164,3.5092,.1372;-2.0157,1.7736,-.176;.9383,3.2513,1.6661;.6226,4.4536,.3983;1.9802,3.3252,.2263;-3.3048,-.8705,-1.9187;-.8214,-1.5402,1.5149;-5.0367,.1407,-.4715;-2.5505,-.5315,2.9676;-4.6656,.3166,1.9786; 0.4594467 0.2641261 0.2504228 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 -1473.67294327525 -1473.75426033347 -0.081317058218 -1473.75320613776 0.001054195716 -1473.75590674920 -0.002700611442 -1473.75594906688 -0.000042317685 -1473.75595986090 -0.000010794020 -1473.75596066513 -0.000000804228 -1473.75596073994 -0.000000074812 -1473.75596074805 -0.000000008110 -1473.75596074828 -0.000000000224 -1473.75596074843 -0.000000000155 -1473.75596074842 0.000000000007 -1473.75596075 12 1.469050357758e+03 -7.005733066205e+03 2.295445358856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829068960 LenY= 2828037720 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. PT26174.700S 2022-12-17T13:53:43.000 -88.85795 -77.17227 -19.15358 -19.15067 -19.09335 -10.23786 -10.23392 -10.21006 -10.18788 -10.17533 -10.17483 -10.17456 -10.17406 -10.17375 -10.15766 -10.15739 -10.15556 -10.15327 -7.94374 -6.64970 -5.90694 -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 -0.42341 -0.42044 -0.41048 -0.40580 -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 -0.24917 -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 0.05016 0.05331 0.05333 0.05899 0.06160 0.06534 0.06823 0.07175 0.07445 0.07653 0.08166 0.08648 0.08844 0.09348 0.09620 0.09888 0.10190 0.10726 0.11011 0.11105 0.11390 0.11776 0.12363 0.12549 0.12843 0.13348 0.13497 0.13922 0.14304 0.14421 0.14706 0.14874 0.15026 0.15705 0.16456 0.16812 0.16942 0.17116 0.17299 0.17412 0.17667 0.18154 0.18454 0.18609 0.18960 0.19420 0.19569 0.20047 0.20249 0.20444 0.20785 0.20895 0.21480 0.21673 0.21754 0.22067 0.22465 0.22997 0.23246 0.23318 0.23529 0.23911 0.24007 0.24312 0.24561 0.25028 0.25249 0.25366 0.25828 0.26140 0.26477 0.26744 0.27001 0.27255 0.28405 0.28562 0.28926 0.29081 0.29333 0.29415 0.29863 0.29986 0.30516 0.31054 0.31382 0.31529 0.31793 0.32067 0.33067 0.33333 0.33416 0.33892 0.34108 0.34605 0.34910 0.35328 0.35694 0.36086 0.37027 0.37116 0.37513 0.37992 0.38295 0.38687 0.38920 0.39471 0.40179 0.40350 0.41145 0.41730 0.42102 0.42404 0.42920 0.43426 0.44189 0.44351 0.44855 0.45416 0.45798 0.46419 0.46428 0.46850 0.47359 0.47481 0.48348 0.48829 0.49039 0.49307 0.49945 0.50733 0.51046 0.51336 0.51937 0.52450 0.53017 0.53130 0.53340 0.54239 0.54395 0.54669 0.55496 0.55653 0.56159 0.56779 0.57107 0.57283 0.57666 0.58007 0.58156 0.58457 0.59368 0.59589 0.59788 0.60345 0.60432 0.60967 0.61311 0.61860 0.62345 0.63108 0.63293 0.63771 0.63896 0.64326 0.64378 0.64629 0.65135 0.66101 0.66559 0.66859 0.67442 0.67756 0.68391 0.68824 0.69113 0.69719 0.70057 0.70490 0.70906 0.71779 0.71881 0.72643 0.72965 0.73643 0.74188 0.74737 0.75285 0.75586 0.76400 0.77171 0.77443 0.78484 0.79009 0.79131 0.79704 0.80545 0.81131 0.82080 0.82504 0.82986 0.83495 0.83874 0.84255 0.84687 0.85239 0.86184 0.86940 0.87180 0.88476 0.89016 0.89509 0.89869 0.90024 0.90959 0.91177 0.92523 0.93409 0.93657 0.93943 0.94228 0.95048 0.96452 0.97384 0.97581 0.98031 0.98841 0.99484 1.00979 1.01332 1.01435 1.02156 1.02430 1.03548 1.03761 1.04523 1.05490 1.06075 1.06292 1.07348 1.07578 1.08239 1.08964 1.09266 1.10176 1.10307 1.10990 1.11305 1.11870 1.12191 1.12437 1.12999 1.13248 1.14239 1.14380 1.14870 1.15790 1.15903 1.16367 1.16766 1.17383 1.18228 1.18376 1.18871 1.19073 1.19817 1.20094 1.20561 1.21110 1.21755 1.22027 1.22344 1.22405 1.22958 1.23390 1.23596 1.24428 1.24914 1.25420 1.25667 1.26295 1.27323 1.27792 1.28293 1.29279 1.29465 1.30100 1.30224 1.30379 1.31323 1.31633 1.31816 1.32309 1.33296 1.33467 1.34471 1.34679 1.35262 1.35479 1.36859 1.37054 1.37402 1.37908 1.38413 1.38703 1.39038 1.40011 1.40574 1.41103 1.41239 1.41663 1.42582 1.42805 1.43149 1.43502 1.44300 1.44520 1.44811 1.45775 1.46162 1.47008 1.47438 1.47718 1.48293 1.48873 1.49618 1.50844 1.51757 1.52103 1.52435 1.52575 1.53527 1.53765 1.54124 1.55148 1.55876 1.56178 1.57023 1.57780 1.58580 1.59041 1.60380 1.61025 1.61715 1.62906 1.63021 1.64075 1.64282 1.65692 1.66796 1.67295 1.68295 1.69732 1.70469 1.72226 1.72683 1.73501 1.73781 1.74571 1.75635 1.76317 1.76962 1.77416 1.79265 1.79293 1.80992 1.82564 1.83441 1.83986 1.86141 1.87096 1.87792 1.89570 1.89750 1.92041 1.92417 1.92829 1.94437 1.96309 1.96908 1.97096 1.98351 1.98536 1.99083 2.00769 2.00806 2.01535 2.02702 2.03274 2.04025 2.04970 2.05600 2.06119 2.06621 2.06966 2.07242 2.08427 2.10481 2.10838 2.11908 2.13346 2.14473 2.15058 2.15364 2.16802 2.17321 2.19019 2.21011 2.21453 2.22539 2.23956 2.25248 2.26481 2.27293 2.27902 2.29329 2.30840 2.31845 2.32556 2.33454 2.34783 2.36191 2.37272 2.37965 2.38834 2.40788 2.41641 2.42403 2.43652 2.44930 2.47678 2.49054 2.49444 2.51542 2.52385 2.54479 2.54882 2.57672 2.61181 2.63995 2.68016 2.69188 2.71333 2.73019 2.77556 2.77976 2.78355 2.78803 2.79410 2.80117 2.81752 2.82060 2.82186 2.83089 2.84192 2.84511 2.85539 2.86446 2.87677 2.88722 2.89340 2.90446 2.90569 2.92539 2.92881 2.95094 2.95398 2.95783 2.96681 2.97014 2.99177 3.00244 3.00849 3.02285 3.03836 3.04096 3.04514 3.05290 3.06331 3.07561 3.08983 3.09743 3.10337 3.11173 3.11872 3.12538 3.12960 3.13884 3.14636 3.15875 3.16449 3.17248 3.18013 3.18451 3.18642 3.20814 3.23222 3.23356 3.23475 3.24490 3.25524 3.26317 3.27169 3.27883 3.28236 3.28610 3.30093 3.30462 3.30903 3.31986 3.33507 3.34319 3.35110 3.36122 3.37206 3.38022 3.39237 3.40353 3.40924 3.41427 3.41821 3.42155 3.43692 3.44358 3.45279 3.46235 3.47845 3.49209 3.51971 3.54820 3.55159 3.56136 3.56707 3.57045 3.57308 3.58979 3.60252 3.61251 3.62398 3.63199 3.65627 3.66639 3.67058 3.68277 3.68711 3.69009 3.70030 3.71604 3.72129 3.72444 3.73138 3.73684 3.75139 3.76893 3.77783 3.79848 3.80463 3.81363 3.82657 3.83563 3.85724 3.86043 3.88425 3.88714 3.90090 3.91327 3.92797 3.93143 3.94586 3.94777 3.97808 3.99302 4.03370 4.04957 4.06064 4.10438 4.13363 4.14269 4.17819 4.18813 4.19179 4.19620 4.20597 4.21748 4.23075 4.26232 4.26725 4.28948 4.30012 4.30205 4.30946 4.31591 4.32951 4.33412 4.33559 4.33992 4.34423 4.34815 4.35609 4.35715 4.36814 4.37339 4.37739 4.39639 4.40811 4.41259 4.41877 4.42626 4.44110 4.45358 4.46428 4.47377 4.47790 4.49531 4.51608 4.52811 4.53793 4.54640 4.55283 4.55386 4.56130 4.56510 4.56723 4.57184 4.57488 4.58394 4.59156 4.60941 4.61327 4.62062 4.62873 4.63584 4.65911 4.68476 4.68837 4.71241 4.72491 4.74831 4.75817 4.76124 4.76705 4.78653 4.79711 4.80917 4.83385 4.83487 4.86486 4.87406 4.88378 4.89893 4.93053 4.95784 5.00597 5.01698 5.06971 5.09091 5.09800 5.11447 5.16584 5.18159 5.20526 5.22315 5.23445 5.25340 5.27118 5.30098 5.32302 5.33115 5.34765 5.38840 5.40777 5.41889 5.45160 5.49261 5.50738 5.51351 5.52541 5.53519 5.56743 5.57417 5.62908 5.66687 5.67601 5.70023 5.71445 5.77125 5.77970 5.78279 5.78764 5.78975 5.80977 5.81097 5.81479 5.81966 5.82390 5.83436 5.84609 5.86124 5.91081 5.92786 5.95492 5.96959 6.00430 6.02378 6.07251 6.23514 6.24993 6.31027 6.36613 6.49462 6.64182 7.11875 7.12841 7.15494 7.17017 7.17588 7.19271 7.19685 7.22185 7.26099 7.26463 7.29622 7.29998 7.30356 7.31591 7.32141 7.32494 7.33655 7.35135 7.37033 7.38984 7.45008 7.45209 7.46482 7.50317 7.51144 7.52434 7.52677 7.53014 7.56889 7.63678 7.64729 7.69947 7.70746 7.73246 7.78148 7.79312 7.80123 7.87145 7.90960 7.91238 7.92124 7.94061 7.96452 7.97362 7.97834 8.00280 8.01039 8.11007 8.11679 8.13562 8.17397 8.18064 8.24090 8.29825 8.31208 8.32942 8.34404 8.35627 8.39955 8.45817 8.48334 8.49406 8.51359 8.51963 8.54206 8.64586 9.38971 14.21033 14.26216 14.28549 14.39169 14.41576 14.44834 14.45535 14.47127 14.51073 14.52441 14.52927 14.58136 14.63137 14.74419 14.84379 14.89825 14.93221 15.10626 17.52619 17.85147 17.92245 23.96384 24.21960 24.24019 24.37714 24.43565 24.44104 24.56070 24.56158 24.95328 24.99016 25.37230 25.40899 25.79234 50.15224 50.20828 50.21807 164.45029 189.40237 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 -0.596112 0.982717 -0.505092 -0.340983 -0.391716 0.275774 0.086861 -0.679722 -0.595862 -0.465459 -0.546347 -0.477984 1.658222 -0.680974 -0.358221 -0.353328 -0.372608 -0.258836 0.192333 0.183053 0.189627 0.179023 0.179567 0.168229 0.193362 0.169546 0.166784 0.152315 0.169768 0.164679 0.218752 0.172449 0.165486 0.162402 0.149421 0.193178 0.149813 0.149484 0.150399 -0.00000 -3.3365 -0.8438 5.1095 6.1605 -122.1155 -117.0068 -125.2790 -8.2881 16.5097 4.1245 -0.6484 4.4603 -3.8120 -8.2881 16.5097 4.1245 -1.4626 22.9207 30.2669 7.6361 -1.9570 36.1382 -15.2563 -9.9822 -4.1738 -4.3616 -3803.4634 -1741.5315 -1493.9607 -149.7672 128.1895 -33.0170 11.7384 49.5413 14.2259 -1030.9180 -884.4177 -562.1773 41.5208 40.6648 -18.5749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 APULGAR 2022-12-17T00:00:00.000 0 Single Point iprobenfos CONF274 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7559607 RMSD=1.644e-09 Dipole=-1.0580806,0.2036223,-2.17103 Quadrupole=2.4424149,3.7407487,-6.1831636,5.0477197,-11.9460794,3.2228172 PG=C01 [X(C13H21O3P1S1)] 0 -0.2042178861 0.8741566376 2.2036506173 0 1.2349422202 -0.1483461175 1.0690666815 0 1.8743958585 1.0006214277 0.1665283597 0 0.5331642973 -1.0688680201 -0.0409386504 0 2.1470145421 -0.8956609933 1.987078396 0 2.8919404048 0.6903787022 -0.8725724943 0 0.0234823546 -2.4200225048 0.2793281234 0 -1.0347519412 1.9871906274 0.9496225822 0 2.2499432298 0.92069461 -2.2260243445 0 4.0795705566 1.5855337337 -0.5847980295 0 -1.3502294777 -2.5224649191 -0.351917873 0 1.0252102892 -3.4283859535 -0.2517081448 0 -1.9661094226 1.2977512368 -0.0045231562 0 -3.2186255713 0.8406873414 0.4231591199 0 -1.5991718084 1.1174108122 -1.3410231361 0 -4.0860759324 0.2156896351 -0.4691020276 0 -2.4669768281 0.4931153957 -2.2363483682 0 -3.7116296133 0.0395056702 -1.8030283574 0 3.1758169881 -0.359458557 -0.7608306783 0 -0.0536604949 -2.5043867516 1.366879544 0 -0.2470904604 2.5313267997 0.4313420872 0 -1.5727855796 2.6880787085 1.5909948816 0 1.9164136937 1.9580906267 -2.3188630254 0 2.979746264 0.7204736288 -3.0158441738 0 1.3950487552 0.2573915062 -2.3677583329 0 3.7881402457 2.6380258978 -0.644890835 0 4.8680326483 1.4009531425 -1.3198789528 0 4.4795747996 1.38639457 0.4118617267 0 -1.2833078076 -2.4005679344 -1.4360086539 0 -1.7796104651 -3.5055224572 -0.1387754474 0 -2.0174675839 -1.7563158967 0.0452923183 0 1.1407146707 -3.3143869954 -1.3336068163 0 0.6740353467 -4.4434657795 -0.0452263251 0 1.9992574842 -3.2957977797 0.224144109 0 -3.5123019704 0.9740371122 1.4597319643 0 -0.629381119 1.4631629409 -1.6794951639 0 -5.0537215549 -0.1337876588 -0.1255168852 0 -2.1673629933 0.3574599421 -3.2700058382 0 -4.3863265151 -0.4489806553 -2.4976272503