Gaussian 16 GINC-DEPAZ02 APULGAR Optimization iprobenfos CONF18 octanol EM64L-G16RevC.01 14-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 267.17606099999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3604,-.0629,-1.6686;.2958,-1.1161,.0063;.8432,-.091,1.085;1.6339,-1.7784,-.5454;-.7356,-2.006,.584;1.8573,.9152,.8339;1.6297,-2.9325,-1.4279;-2.101,.2842,-1.1888;1.3401,2.2191,1.3973;3.1551,.4668,1.4704;2.7724,-2.7445,-2.3988;1.7598,-4.1898,-.596;-2.2268,1.3279,-.1236;-2.4236,.9653,1.2059;-2.135,2.6804,-.4466;-2.5217,1.9353,2.1945;-2.2355,3.65,.5394;-2.4264,3.2794,1.8652;2.001,1.0261,-.2457;.6865,-2.9558,-1.9837;-2.5726,-.6543,-.9029;-2.5635,.6133,-2.12;.4234,2.5321,.8968;1.1425,2.1382,2.4677;2.0828,3.004,1.2512;3.9259,1.219,1.2998;3.5114,-.4717,1.0461;3.0439,.3392,2.5485;2.8076,-3.5858,-3.0914;2.6519,-1.8344,-2.9872;3.7308,-2.6982,-1.8784;1.7714,-5.0633,-1.2487;.9227,-4.3034,.093;2.6865,-4.1881,-.0198;-2.5046,-.081,1.4723;-1.9838,2.9773,-1.4782;-2.6755,1.6373,3.2238;-2.1653,4.6971,.2734;-2.5039,4.0355,2.636; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595578/Gau-2994.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595578/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF18/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization iprobenfos CONF18 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.0845 1.8385 1.5856 1.5916 1.4797 1.4505 1.4529 1.5117 1.5134 1.0948 1.5112 1.5132 1.095 1.4966 1.0886 1.0906 1.0903 1.0914 1.0904 1.0905 1.0898 1.0913 1.0902 1.0904 1.0916 1.0904 1.0901 1.0913 1.3921 1.3935 1.3885 1.0827 1.3865 1.084 1.3872 1.0826 1.3897 1.0826 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 100.589 109.1873 101.3253 113.4609 102.3927 111.3358 118.105 124.8954 122.5918 107.1357 108.7334 109.4376 113.0915 108.97 109.4042 106.812 109.017 109.1281 113.0509 109.1408 109.598 113.3917 108.4172 103.6318 112.2042 111.197 107.4977 111.3548 111.315 109.7466 108.623 107.728 107.9444 109.6352 111.8274 111.2701 107.5745 107.8869 108.4975 109.6677 111.5279 111.2793 107.7463 107.8935 108.5922 109.7214 111.5951 111.2236 107.6373 107.9523 108.5749 120.6617 120.4238 118.9114 120.533 119.8189 119.6478 120.6051 119.7018 119.6931 120.2013 119.6501 120.1485 120.1257 119.7968 120.0775 119.6228 120.1854 120.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -87.9515 164.5044 36.8669 72.8533 -52.458 -166.4644 -53.7983 53.0209 -179.8477 -76.4624 170.758 48.0975 132.01 -105.4465 14.0056 143.7983 -93.7369 25.9364 -62.098 59.2755 178.7109 178.1127 -60.5139 58.9216 56.2107 177.5841 -62.9804 -179.3703 61.4044 -60.1069 -60.5013 -179.7266 58.7621 61.1568 -58.0686 -179.5798 -179.583 -60.3113 61.1185 60.5159 179.7876 -58.7826 -61.7295 57.5422 178.972 -179.241 61.5457 -59.8697 -60.612 -179.8254 58.7593 61.3773 -57.836 -179.2514 -99.5848 79.7648 23.6699 -156.9805 144.1085 -36.5419 179.1153 -1.1072 -0.244 179.5335 -179.2454 0.7616 0.1154 -179.8775 0.1096 179.9582 -179.6682 0.1804 0.148 -179.8108 -179.859 0.1822 0.1558 179.9433 -179.692 0.0955 -0.2838 179.9288 179.6749 -0.1126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1759.7300801028 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= 1.84D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 35 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00358 0.00507 0.00586 0.00593 0.00613 0.00689 0.00887 0.01574 0.01811 0.02093 0.02198 0.02227 0.02237 0.02249 0.02251 0.02259 0.02410 0.02485 0.03743 0.04226 0.05108 0.05204 0.05447 0.05627 0.05739 0.05757 0.05824 0.05841 0.05858 0.05872 0.05898 0.06959 0.07389 0.07979 0.08211 0.11389 0.12677 0.13524 0.14042 0.14278 0.15294 0.15614 0.15648 0.15921 0.15960 0.15982 0.15993 0.15999 0.16002 0.16002 0.16011 0.16025 0.16034 0.16054 0.16123 0.16190 0.16300 0.16547 0.17775 0.18414 0.18947 0.19818 0.20756 0.21575 0.22011 0.22024 0.22629 0.23354 0.23924 0.25237 0.25694 0.28274 0.29883 0.31150 0.31584 0.32012 0.32062 0.33514 0.34266 0.34307 0.34510 0.34652 0.34660 0.34681 0.34760 0.34770 0.34785 0.34795 0.34821 0.34844 0.34888 0.34985 0.35327 0.35441 0.35577 0.35683 0.35685 0.35750 0.36174 0.38016 0.43053 0.43406 0.46947 0.47295 0.47496 0.48305 0.50692 0.54306 0.79818 1.36812 -2.18354936e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.99700 3.53741 3.01059 3.02467 2.81700 2.79967 2.80137 2.86285 2.86619 2.06577 2.86312 2.86567 2.06621 2.83715 2.05823 2.06181 2.06136 2.06581 2.06690 2.06703 2.06329 2.06669 2.06630 2.06453 2.06683 2.06689 2.06375 2.06678 2.64314 2.64606 2.63479 2.04927 2.63212 2.05156 2.63462 2.04961 2.63863 2.04979 2.04955 1.75179 1.91519 1.78474 1.97927 1.78819 1.93610 2.04542 2.16507 2.13837 1.86001 1.87693 1.88302 1.99455 1.92179 1.92282 1.85665 1.87865 1.88376 1.99229 1.92412 1.92364 1.98799 1.87121 1.79274 1.95974 1.94733 1.89509 1.93553 1.92704 1.91222 1.89783 1.89602 1.89444 1.91285 1.93397 1.92689 1.89438 1.89386 1.90113 1.91476 1.93605 1.92672 1.89277 1.89397 1.89872 1.91381 1.93334 1.92674 1.89380 1.89490 1.90051 2.10269 2.10323 2.07720 2.10268 2.08674 2.09372 2.10415 2.08594 2.09309 2.09748 2.08920 2.09649 2.09565 2.09163 2.09590 2.08920 2.09758 2.09640 -1.46316 2.93149 0.71265 1.31804 -0.86114 -2.85645 -0.97301 0.91322 3.10958 -1.30497 2.99392 0.87066 2.26480 -1.87244 0.20130 2.33342 -1.80744 0.26860 -1.06774 1.03705 3.12262 -3.13823 -1.03345 1.05213 0.97010 3.07489 -1.12272 -3.13893 1.05404 -1.05376 -1.07805 3.11492 1.00711 1.09625 -0.99397 -3.10177 3.13765 -1.05478 1.05125 1.06859 -3.12384 -1.01780 -1.10750 0.98326 3.08929 -3.13789 1.05558 -1.05093 -1.08138 3.11209 1.00558 1.09497 -0.99475 -3.10126 -1.72494 1.40437 0.40616 -2.74771 2.53833 -0.61554 3.12781 -0.00467 -0.00168 -3.13417 -3.12828 0.00924 0.00121 3.13873 -0.00021 -3.13717 3.13225 -0.00472 0.00115 -3.14062 -3.13635 0.00507 0.00257 -3.13873 3.13952 -0.00178 -0.00304 3.13826 3.13872 -0.00316 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00005 0.00002 0.00008 0.00005 0.00006 0.00003 -0.00009 -0.00002 -0.00006 0.00001 0.00005 0.00004 0.00002 0.00001 0.00005 0.00004 -0.00002 -0.00003 0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00012 0.00012 0.00012 -0.00002 -0.00002 -0.00001 -0.00010 -0.00012 -0.00010 0.00030 0.00032 0.00030 0.00012 0.00011 0.00011 0.00007 0.00007 0.00007 -0.00011 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00009 -0.00009 -0.00009 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 3.99699 3.53741 3.01060 3.02466 2.81701 2.79969 2.80136 2.86284 2.86618 2.06577 2.86312 2.86567 2.06622 2.83714 2.05823 2.06181 2.06135 2.06581 2.06690 2.06703 2.06328 2.06669 2.06630 2.06454 2.06683 2.06688 2.06375 2.06677 2.64313 2.64605 2.63478 2.04927 2.63212 2.05155 2.63462 2.04961 2.63863 2.04979 2.04955 1.75178 1.91518 1.78472 1.97927 1.78820 1.93610 2.04543 2.16505 2.13842 1.86002 1.87692 1.88303 1.99454 1.92180 1.92282 1.85664 1.87864 1.88378 1.99230 1.92412 1.92363 1.98802 1.87123 1.79272 1.95972 1.94734 1.89510 1.93553 1.92704 1.91221 1.89783 1.89602 1.89444 1.91283 1.93396 1.92690 1.89438 1.89387 1.90113 1.91475 1.93604 1.92672 1.89278 1.89398 1.89872 1.91382 1.93333 1.92674 1.89380 1.89490 1.90051 2.10268 2.10324 2.07721 2.10268 2.08674 2.09373 2.10414 2.08594 2.09309 2.09748 2.08921 2.09649 2.09565 2.09163 2.09590 2.08920 2.09758 2.09641 -1.46305 2.93161 0.71277 1.31803 -0.86115 -2.85646 -0.97311 0.91309 3.10948 -1.30466 2.99424 0.87095 2.26492 -1.87233 0.20141 2.33350 -1.80737 0.26867 -1.06785 1.03694 3.12251 -3.13833 -1.03354 1.05203 0.97001 3.07480 -1.12281 -3.13897 1.05400 -1.05381 -1.07810 3.11488 1.00707 1.09620 -0.99401 -3.10182 3.13773 -1.05470 1.05133 1.06868 -3.12375 -1.01772 -1.10741 0.98335 3.08937 -3.13785 1.05561 -1.05089 -1.08136 3.11211 1.00560 1.09499 -0.99473 -3.10123 -1.72495 1.40435 0.40617 -2.74770 2.53833 -0.61554 3.12780 -0.00468 -0.00169 -3.13417 -3.12827 0.00925 0.00122 3.13874 -0.00020 -3.13717 3.13224 -0.00473 0.00116 -3.14062 -3.13635 0.00506 0.00258 -3.13872 3.13953 -0.00178 -0.00306 3.13825 3.13872 -0.00315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000891 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.119551e-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 2.1151 1.8719 1.5931 1.6006 1.4907 1.4815 1.4824 1.515 1.5167 1.0932 1.5151 1.5164 1.0934 1.5014 1.0892 1.0911 1.0908 1.0932 1.0938 1.0938 1.0918 1.0936 1.0934 1.0925 1.0937 1.0937 1.0921 1.0937 1.3987 1.4002 1.3943 1.0844 1.3929 1.0856 1.3942 1.0846 1.3963 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 39 100.3699 109.732 102.2583 113.4036 102.4555 110.9302 117.1938 124.0494 122.5197 106.5708 107.5399 107.8893 114.279 110.1107 110.1696 106.3785 107.6384 107.9315 114.15 110.2441 110.2163 113.9036 107.2127 102.7165 112.2848 111.574 108.5808 110.8979 110.4115 109.5619 108.7374 108.6338 108.5432 109.598 110.8081 110.4026 108.5401 108.5104 108.9267 109.7075 110.9274 110.3927 108.4476 108.5166 108.7887 109.653 110.7724 110.394 108.5066 108.5698 108.8911 120.4752 120.5063 119.0149 120.4748 119.5616 119.9616 120.5589 119.5155 119.9252 120.1769 119.7026 120.12 120.072 119.8417 120.0863 119.7023 120.1826 120.1151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -83.833 167.9622 40.8321 75.5183 -49.3395 -163.6625 -55.7494 52.3235 178.166 -74.769 171.5391 49.885 129.7635 -107.2826 11.5338 133.6953 -103.5585 15.3895 -61.177 59.4184 178.9128 -179.8075 -59.2121 60.2823 55.5829 176.1783 -64.3273 -179.8474 60.3919 -60.3763 -61.7678 178.4715 57.7034 62.8105 -56.9502 -177.7184 179.7742 -60.4344 60.2325 61.226 -178.9826 -58.3157 -63.4549 56.3365 177.0034 -179.7876 60.4804 -60.2138 -61.9586 178.3095 57.6152 62.7372 -56.9948 -177.6891 -98.832 80.4646 23.2714 -157.4321 145.4357 -35.2677 179.2106 -0.2678 -0.0963 -179.5748 -179.2374 0.5292 0.0693 179.8359 -0.0118 -179.7468 179.4646 -0.2705 0.0658 -179.9441 -179.6998 0.2903 0.1475 -179.836 179.8815 -0.1021 -0.1743 179.8093 179.8356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0451030231 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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4.295512 2.483731 2.484247 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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0.6202922 0.2268554 0.2004224 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= 554 553 554 554 554 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= 1.85D-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 1.78558872e-01 4.77851585e-01 -1.72380172e+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 0.003701068 0.001849818 -0.011405940 0.001845584 0.004668213 -0.001369068 -0.004998243 -0.004746412 0.006120767 0.005330871 0.003598810 0.005267579 -0.006408282 -0.007642041 0.005140515 0.008548518 0.008967471 -0.001846714 0.000519318 -0.009342512 -0.007658018 -0.008033725 0.000117888 -0.000259265 -0.002529541 0.004115231 0.000263129 0.004106119 -0.002017423 0.001098594 0.002582488 0.000787373 -0.003116712 -0.000792113 -0.003902709 0.002394010 -0.001349151 -0.001018513 -0.001197601 -0.001166615 -0.004751282 0.002051076 0.000645447 0.002054856 -0.004280945 -0.000779095 -0.001491224 0.004349635 0.000335335 0.004745512 -0.001196352 -0.000215009 0.003549388 0.003409614 -0.001444293 -0.001998224 -0.000179309 -0.000655045 0.001448392 0.001273349 0.000748692 -0.000951735 0.000858782 0.000554644 0.000672164 -0.001099656 -0.001394231 -0.001107421 -0.000334444 -0.000461874 -0.001564933 0.001227764 0.002098299 0.001183866 -0.000494126 0.001166184 0.002136293 -0.000576001 -0.001154346 -0.001839547 -0.001210331 -0.001692531 -0.000105922 0.001584930 -0.000288574 -0.001979999 -0.001172686 -0.000918588 0.002028171 0.000078521 0.000736644 0.000415308 0.001985150 0.000059501 -0.001476954 -0.001990257 -0.001231842 0.001116134 0.000979715 0.001671526 0.001462780 0.000669713 0.000597414 -0.001136300 -0.000230441 0.000276718 -0.000023631 -0.001194453 -0.000094410 -0.000417524 0.001448434 0.000126714 0.001501044 -0.000397598 -0.000043576 0.001095595 0.001008642 0.011405940 0.003090860 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.66755808069 -1473.66755920302 -0.000001122331 -1473.66755921078 -0.000000007762 -1473.66755921226 -0.000000001477 -1473.66755921268 -0.000000000425 -1473.66755921283 -0.000000000151 -1473.66755921277 0.000000000067 -1473.66755921 7 1.469334914217e+03 -6.963183026196e+03 2.274012334273e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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) PT193268.400S 2022-12-14T20:58:14.000 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 0.079469 -0.032203 0.051149 -0.080878 -0.238023 0.092268 -0.041173 -1.128131 -0.637046 -0.472032 -0.474735 -0.538278 1.579670 -0.481938 -0.809180 -0.254936 -0.165236 -0.153349 0.205179 0.205910 0.266003 0.242906 0.188141 0.166490 0.160936 0.161577 0.165862 0.165272 0.166269 0.161895 0.165369 0.162476 0.165649 0.166231 0.168366 0.151914 0.157317 0.155792 0.155026 -0.00000 -88.85843 -77.19010 -19.15750 -19.15540 -19.09847 -10.24045 -10.23805 -10.21155 -10.18859 -10.17638 -10.17584 -10.17515 -10.17467 -10.17414 -10.16021 -10.15831 -10.15742 -10.15516 -7.94521 -6.67154 -5.90868 -5.90539 -5.89929 -4.83403 -4.83321 -4.83203 -1.08736 -1.03817 -0.98208 -0.86607 -0.80637 -0.79579 -0.78614 -0.74979 -0.74360 -0.69424 -0.69200 -0.67075 -0.63052 -0.61024 -0.60426 -0.58782 -0.55963 -0.53465 -0.51636 -0.48742 -0.47047 -0.46602 -0.46048 -0.45717 -0.45018 -0.43816 -0.42539 -0.42372 -0.41934 -0.41315 -0.40615 -0.39748 -0.39146 -0.38998 -0.38710 -0.38437 -0.37361 -0.36702 -0.36170 -0.35368 -0.35015 -0.34260 -0.34201 -0.33392 -0.32783 -0.31621 -0.30733 -0.30230 -0.26551 -0.25909 -0.24892 -0.03112 -0.01839 -0.00940 0.00817 0.01283 0.02045 0.02257 0.02640 0.03318 0.03611 0.03680 0.04625 0.04853 0.05015 0.05064 0.05726 0.06001 0.06414 0.06663 0.07083 0.07281 0.07690 0.07956 0.08115 0.08550 0.09046 0.09556 0.09667 0.09966 0.10491 0.10804 0.11132 0.11265 0.11622 0.11961 0.12319 0.12693 0.12947 0.13245 0.13938 0.14038 0.14143 0.14618 0.15115 0.15331 0.15681 0.16030 0.16707 0.17070 0.17169 0.17325 0.17747 0.18212 0.18348 0.18599 0.18866 0.18988 0.19309 0.19621 0.20169 0.20415 0.20580 0.20952 0.21362 0.21698 0.21912 0.22416 0.22702 0.22816 0.23083 0.23464 0.23780 0.24019 0.24402 0.24617 0.24972 0.25214 0.25396 0.25528 0.25752 0.26426 0.26575 0.26706 0.26849 0.27451 0.27906 0.28059 0.28829 0.29222 0.29639 0.30211 0.30411 0.30941 0.31483 0.31802 0.32503 0.32782 0.33273 0.33586 0.34187 0.34551 0.34876 0.35309 0.35599 0.36532 0.37119 0.37411 0.38616 0.39339 0.40039 0.40302 0.40673 0.41371 0.41808 0.42617 0.43926 0.44101 0.44746 0.45734 0.46425 0.48341 0.49203 0.50033 0.50801 0.51369 0.52169 0.52786 0.53578 0.53835 0.54447 0.55004 0.55587 0.55785 0.56794 0.57116 0.57586 0.58153 0.58492 0.59295 0.60374 0.61201 0.62442 0.62811 0.63150 0.63635 0.64778 0.65479 0.65525 0.66277 0.66932 0.67471 0.67728 0.68178 0.68633 0.69436 0.69838 0.70060 0.70612 0.70721 0.71120 0.71733 0.72153 0.72665 0.73351 0.73798 0.74505 0.75170 0.75512 0.75874 0.76119 0.76484 0.77451 0.78154 0.78810 0.78913 0.80061 0.81537 0.82312 0.83631 0.84597 0.85019 0.85917 0.86373 0.87352 0.87987 0.88880 0.90764 0.91545 0.92748 0.93106 0.93944 0.95857 0.97271 0.98125 0.98382 1.01036 1.01635 1.02532 1.02880 1.03415 1.04070 1.05418 1.07240 1.07627 1.09524 1.10200 1.10418 1.12149 1.12735 1.13851 1.14672 1.15850 1.17150 1.17660 1.19519 1.20093 1.21308 1.22329 1.22819 1.25084 1.25669 1.27295 1.29105 1.31179 1.32436 1.35120 1.39528 1.42039 1.42678 1.43813 1.45450 1.46119 1.46501 1.47254 1.47884 1.48026 1.48977 1.49528 1.50362 1.51394 1.52776 1.53073 1.55146 1.55454 1.55826 1.56365 1.57117 1.57323 1.58546 1.59003 1.59326 1.60137 1.62007 1.62783 1.63036 1.63508 1.63895 1.64521 1.65856 1.66217 1.67329 1.67685 1.67919 1.69115 1.70172 1.71539 1.72064 1.72572 1.72938 1.75382 1.75994 1.77032 1.78157 1.78258 1.78553 1.79221 1.80084 1.80552 1.81468 1.83936 1.84474 1.85379 1.86717 1.88119 1.88830 1.89863 1.90544 1.92532 1.93435 1.93993 1.94778 1.95788 1.96141 1.96285 1.96452 1.97479 1.99216 2.00226 2.01873 2.02962 2.04874 2.06446 2.06762 2.08742 2.08975 2.09783 2.11241 2.11994 2.14627 2.17543 2.18882 2.19280 2.20203 2.23855 2.26510 2.28029 2.29567 2.31876 2.33194 2.35116 2.36116 2.36719 2.38485 2.38969 2.39491 2.42000 2.43304 2.45133 2.48048 2.48525 2.50130 2.51877 2.52073 2.52968 2.53290 2.53905 2.54829 2.55289 2.56833 2.57812 2.58953 2.60014 2.60347 2.61756 2.62169 2.64034 2.64395 2.67182 2.67281 2.68443 2.69268 2.70720 2.70967 2.71884 2.72555 2.74236 2.75948 2.77170 2.77565 2.78214 2.80480 2.80589 2.81548 2.82617 2.84861 2.84991 2.86012 2.86648 2.87624 2.88037 2.89195 2.89803 2.92080 2.92468 2.93334 2.94150 2.94802 2.95731 2.95940 2.96947 2.97236 2.99399 3.01917 3.02611 3.06722 3.08135 3.09442 3.11124 3.11716 3.16243 3.17383 3.18022 3.18396 3.25730 3.28093 3.36038 3.39441 3.41819 3.43015 3.47994 3.52128 3.55478 3.58784 3.63451 3.70044 3.77943 3.78484 3.79114 3.79999 3.81379 3.84479 3.85811 3.85893 3.86533 3.94530 3.95896 3.99537 4.03724 4.13704 4.15071 4.15884 4.17018 4.29305 4.30007 4.31133 4.84553 5.07776 5.09232 5.12078 5.14446 5.15241 5.19808 5.24537 5.48270 5.51428 7.32613 7.99690 13.98643 14.03479 14.10820 17.38743 17.48902 17.51701 23.64044 23.80430 23.81465 23.87237 23.96251 23.97038 23.97744 23.97992 23.98270 23.99862 24.07417 24.09827 24.19388 49.92422 49.93777 49.94797 163.44468 189.19434 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 0.096776 -0.070863 0.036733 -0.110153 -0.246073 0.112229 -0.055117 -1.026359 -0.625538 -0.469064 -0.501885 -0.519242 1.523683 -0.479582 -0.847621 -0.249602 -0.158494 -0.161167 0.208322 0.216884 0.267524 0.243319 0.187713 0.168090 0.162588 0.163850 0.167125 0.167139 0.167847 0.163708 0.167287 0.165458 0.167315 0.166943 0.171570 0.154868 0.159088 0.157836 0.156863 -0.00000 9.54327005e-02 4.42759435e-01 -1.85713229e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2426 1.1254 -4.7204 4.8587 -105.4880 -116.4480 -129.8869 -3.8025 -2.0501 2.9699 11.7863 0.8263 -12.6126 -3.8025 -2.0501 2.9699 78.0261 11.3584 -13.8074 6.7375 9.3098 -14.3744 -13.6466 10.8477 -11.9966 -6.5025 -5128.9999 -1624.6119 -883.3613 -232.7130 53.6172 8.7501 -4.2673 -11.0530 24.9516 -1210.2022 -1030.5499 -419.3859 41.6014 5.2623 6.4766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1473.6675592 6.811E-9 1.652E-6 -1.0594805,1.7542215,-0.6947409,-5.7042454,0.9851748,7.8669268 C01 [X(C13H21O3P1S1)] 1.0772967 1.0903366 -1.1422266 0.000000383 -0.000002957 -0.000000716 0.000005091 -0.000000096 -0.000000538 -0.000007679 0.000002054 -0.000001159 -0.000004749 -0.000001617 -0.000000370 0.000000160 -0.000002963 0.000002100 0.000005507 -0.000000824 -0.000000870 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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:-.4222,-.1362,-1.6647;.2732,-1.2031,.0241;.7904,-.1804,1.1309;1.6361,-1.8448,-.5168;-.7403,-2.1363,.5935;1.829,.848,.8893;1.6595,-2.9996,-1.446;-2.1663,.2644,-1.1155;1.2651,2.1592,1.3972;3.0924,.3967,1.5967;2.6553,-2.6526,-2.5338;2.0254,-4.2307,-.6397;-2.2461,1.3674,-.1001;-2.3759,1.0709,1.2606;-2.1771,2.7077,-.4996;-2.4336,2.095,2.2051;-2.2352,3.7315,.443;-2.3619,3.427,1.7998;2.0006,.9052,-.1888;.6581,-3.1101,-1.8709;-2.6115,-.6619,-.7549;-2.6543,.5438,-2.0505;.3582,2.4291,.8544;1.0283,2.0854,2.4619;2.0043,2.9536,1.2596;3.8836,1.1361,1.4419;3.4337,-.5639,1.2059;2.9137,.2993,2.6712;2.7187,-3.4749,-3.2517;2.3504,-1.7498,-3.0683;3.6477,-2.4893,-2.1041;2.0559,-5.1049,-1.2964;1.2885,-4.4126,.1455;3.0097,-4.1063,-.1796;-2.4232,.0358,1.5805;-2.0737,2.947,-1.5535;-2.5301,1.8507,3.2574;-2.1816,4.7658,.1205;-2.4041,4.2236,2.5347; Gaussian 16 GINC-DEPAZ02 APULGAR Optimization iprobenfos CONF18 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:-.4222,-.1362,-1.6647;.2732,-1.2031,.0241;.7904,-.1804,1.1309;1.6361,-1.8448,-.5168;-.7403,-2.1363,.5935;1.829,.848,.8893;1.6595,-2.9996,-1.446;-2.1663,.2644,-1.1155;1.2651,2.1592,1.3972;3.0924,.3967,1.5967;2.6553,-2.6526,-2.5338;2.0254,-4.2307,-.6397;-2.2461,1.3674,-.1001;-2.3759,1.0709,1.2606;-2.1771,2.7077,-.4996;-2.4336,2.095,2.2051;-2.2352,3.7315,.443;-2.3619,3.427,1.7998;2.0006,.9052,-.1888;.6581,-3.1101,-1.8709;-2.6115,-.6619,-.7549;-2.6543,.5438,-2.0505;.3582,2.4291,.8544;1.0283,2.0854,2.4619;2.0043,2.9536,1.2596;3.8836,1.1361,1.4419;3.4337,-.5639,1.2059;2.9137,.2993,2.6712;2.7187,-3.4749,-3.2517;2.3504,-1.7498,-3.0683;3.6477,-2.4893,-2.1041;2.0559,-5.1049,-1.2964;1.2885,-4.4126,.1455;3.0097,-4.1063,-.1796;-2.4232,.0358,1.5805;-2.0737,2.947,-1.5535;-2.5301,1.8507,3.2574;-2.1816,4.7658,.1205;-2.4041,4.2236,2.5347; Optimization iprobenfos CONF18 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/CONF18/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 2.1151 1.8719 1.5931 1.6006 1.4907 1.4815 1.4824 1.515 1.5167 1.0932 1.5151 1.5164 1.0934 1.5014 1.0892 1.0911 1.0908 1.0932 1.0938 1.0938 1.0918 1.0936 1.0934 1.0925 1.0937 1.0937 1.0921 1.0937 1.3987 1.4002 1.3943 1.0844 1.3929 1.0856 1.3942 1.0846 1.3963 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 39 100.3699 109.732 102.2583 113.4036 102.4555 110.9302 117.1938 124.0494 122.5197 106.5708 107.5399 107.8893 114.279 110.1107 110.1696 106.3785 107.6384 107.9315 114.15 110.2441 110.2163 113.9036 107.2127 102.7165 112.2848 111.574 108.5808 110.8979 110.4115 109.5619 108.7374 108.6338 108.5432 109.598 110.8081 110.4026 108.5401 108.5104 108.9267 109.7075 110.9274 110.3927 108.4476 108.5166 108.7887 109.653 110.7724 110.394 108.5066 108.5698 108.8911 120.4752 120.5063 119.0149 120.4748 119.5616 119.9616 120.5589 119.5155 119.9252 120.1769 119.7026 120.12 120.072 119.8417 120.0863 119.7023 120.1826 120.1151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -83.833 167.9622 40.8321 75.5183 -49.3395 -163.6625 -55.7494 52.3235 178.166 -74.769 171.5391 49.885 129.7635 -107.2826 11.5338 133.6953 -103.5585 15.3895 -61.177 59.4184 178.9128 -179.8075 -59.2121 60.2823 55.5829 176.1783 -64.3273 -179.8474 60.3919 -60.3763 -61.7678 178.4715 57.7034 62.8105 -56.9502 -177.7184 179.7742 -60.4344 60.2325 61.226 -178.9826 -58.3157 -63.4549 56.3365 177.0034 -179.7876 60.4804 -60.2138 -61.9586 178.3095 57.6152 62.7372 -56.9948 -177.6891 -98.832 80.4646 23.2714 -157.4321 145.4357 -35.2677 179.2106 -0.2678 -0.0963 -179.5748 -179.2374 0.5292 0.0693 179.8359 -0.0118 -179.7468 179.4646 -0.2705 0.0658 -179.9441 -179.6998 0.2903 0.1475 -179.836 179.8815 -0.1021 -0.1743 179.8093 179.8356 -0.1808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00249 0.00256 0.00299 0.00334 0.00344 0.00561 0.00636 0.01078 0.01632 0.01717 0.01738 0.01801 0.02090 0.02356 0.02467 0.02624 0.02861 0.02896 0.03624 0.03682 0.03779 0.04305 0.04339 0.04356 0.04392 0.04414 0.04436 0.04547 0.04556 0.05189 0.05882 0.05891 0.06595 0.06881 0.06946 0.08896 0.10794 0.10873 0.11440 0.11471 0.11808 0.11917 0.12158 0.12178 0.12239 0.12423 0.12509 0.12564 0.12596 0.12686 0.12756 0.12922 0.13396 0.13554 0.14319 0.14687 0.14723 0.14751 0.15150 0.15524 0.16359 0.18289 0.18729 0.18759 0.19069 0.19151 0.19309 0.19387 0.19464 0.20433 0.21331 0.24228 0.25567 0.26696 0.28688 0.29347 0.29379 0.31175 0.31747 0.31852 0.33320 0.33342 0.33450 0.33491 0.33504 0.33590 0.33669 0.33741 0.33826 0.33950 0.34011 0.34223 0.34317 0.34534 0.34586 0.34598 0.35247 0.35491 0.35532 0.35643 0.35743 0.36283 0.39078 0.40890 0.41318 0.46029 0.46132 0.50201 0.52090 0.58016 Angle between quadratic step and forces= 71.07 degrees. 1 2 0.00035029 0.00000007 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 3.99700 3.53741 3.01059 3.02467 2.81700 2.79967 2.80137 2.86285 2.86619 2.06577 2.86312 2.86567 2.06621 2.83715 2.05823 2.06181 2.06136 2.06581 2.06690 2.06703 2.06329 2.06669 2.06630 2.06453 2.06683 2.06689 2.06375 2.06678 2.64314 2.64606 2.63479 2.04927 2.63212 2.05156 2.63462 2.04961 2.63863 2.04979 2.04955 1.75179 1.91519 1.78474 1.97927 1.78819 1.93610 2.04542 2.16507 2.13837 1.86001 1.87693 1.88302 1.99455 1.92179 1.92282 1.85665 1.87865 1.88376 1.99229 1.92412 1.92364 1.98799 1.87121 1.79274 1.95974 1.94733 1.89509 1.93553 1.92704 1.91222 1.89783 1.89602 1.89444 1.91285 1.93397 1.92689 1.89438 1.89386 1.90113 1.91476 1.93605 1.92672 1.89277 1.89397 1.89872 1.91381 1.93334 1.92674 1.89380 1.89490 1.90051 2.10269 2.10323 2.07720 2.10268 2.08674 2.09372 2.10415 2.08594 2.09309 2.09748 2.08920 2.09649 2.09565 2.09163 2.09590 2.08920 2.09758 2.09640 -1.46316 2.93149 0.71265 1.31804 -0.86114 -2.85645 -0.97301 0.91322 3.10958 -1.30497 2.99392 0.87066 2.26480 -1.87244 0.20130 2.33342 -1.80744 0.26860 -1.06774 1.03705 3.12262 -3.13823 -1.03345 1.05213 0.97010 3.07489 -1.12272 -3.13893 1.05404 -1.05376 -1.07805 3.11492 1.00711 1.09625 -0.99397 -3.10177 3.13765 -1.05478 1.05125 1.06859 -3.12384 -1.01780 -1.10750 0.98326 3.08929 -3.13789 1.05558 -1.05093 -1.08138 3.11209 1.00558 1.09497 -0.99475 -3.10126 -1.72494 1.40437 0.40616 -2.74771 2.53833 -0.61554 3.12781 -0.00467 -0.00168 -3.13417 -3.12828 0.00924 0.00121 3.13873 -0.00021 -3.13717 3.13225 -0.00472 0.00115 -3.14062 -3.13635 0.00507 0.00257 -3.13873 3.13952 -0.00178 -0.00304 3.13826 3.13872 -0.00316 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 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0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00009 -0.00011 -0.00006 -0.00008 -0.00009 -0.00011 -0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -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 -0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00029 0.00028 0.00028 -0.00010 -0.00010 -0.00010 -0.00038 -0.00040 -0.00038 0.00033 0.00036 0.00035 0.00042 0.00041 0.00043 -0.00010 -0.00010 -0.00010 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00011 -0.00009 -0.00011 -0.00011 -0.00010 -0.00011 -0.00012 -0.00010 -0.00012 0.00006 0.00006 0.00006 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00009 -0.00011 -0.00006 -0.00008 -0.00009 -0.00011 -0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 3.99699 3.53739 3.01059 3.02465 2.81701 2.79969 2.80136 2.86285 2.86618 2.06577 2.86312 2.86567 2.06622 2.83715 2.05823 2.06182 2.06135 2.06581 2.06690 2.06703 2.06328 2.06669 2.06630 2.06454 2.06684 2.06689 2.06376 2.06678 2.64313 2.64606 2.63479 2.04927 2.63212 2.05156 2.63462 2.04961 2.63863 2.04979 2.04955 1.75179 1.91516 1.78472 1.97929 1.78821 1.93609 2.04542 2.16506 2.13843 1.86000 1.87695 1.88302 1.99454 1.92179 1.92283 1.85665 1.87863 1.88378 1.99231 1.92412 1.92363 1.98801 1.87124 1.79273 1.95971 1.94733 1.89509 1.93554 1.92704 1.91221 1.89783 1.89602 1.89443 1.91283 1.93396 1.92690 1.89438 1.89387 1.90114 1.91475 1.93604 1.92672 1.89277 1.89398 1.89872 1.91382 1.93333 1.92674 1.89380 1.89490 1.90051 2.10268 2.10324 2.07721 2.10268 2.08674 2.09373 2.10415 2.08594 2.09309 2.09748 2.08921 2.09649 2.09565 2.09163 2.09590 2.08920 2.09758 2.09641 -1.46287 2.93178 0.71293 1.31795 -0.86123 -2.85654 -0.97339 0.91282 3.10920 -1.30463 2.99429 0.87101 2.26522 -1.87202 0.20173 2.33332 -1.80754 0.26849 -1.06780 1.03700 3.12256 -3.13831 -1.03351 1.05205 0.97003 3.07483 -1.12279 -3.13904 1.05395 -1.05387 -1.07817 3.11482 1.00700 1.09613 -0.99407 -3.10189 3.13772 -1.05472 1.05131 1.06867 -3.12376 -1.01773 -1.10742 0.98333 3.08936 -3.13787 1.05559 -1.05090 -1.08137 3.11209 1.00559 1.09498 -0.99474 -3.10124 -1.72504 1.40426 0.40610 -2.74778 2.53824 -0.61565 3.12778 -0.00469 -0.00170 -3.13417 -3.12825 0.00927 0.00122 3.13874 -0.00020 -3.13717 3.13223 -0.00473 0.00115 -3.14063 -3.13635 0.00506 0.00259 -3.13871 3.13953 -0.00177 -0.00306 3.13824 3.13872 -0.00317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001217 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.719715e-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 2.1151 1.8719 1.5931 1.6006 1.4907 1.4815 1.4824 1.515 1.5167 1.0932 1.5151 1.5164 1.0934 1.5014 1.0892 1.0911 1.0908 1.0932 1.0938 1.0938 1.0918 1.0936 1.0934 1.0925 1.0937 1.0937 1.0921 1.0937 1.3987 1.4002 1.3943 1.0844 1.3929 1.0856 1.3942 1.0846 1.3963 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 39 100.3699 109.732 102.2583 113.4036 102.4555 110.9302 117.1938 124.0494 122.5197 106.5708 107.5399 107.8893 114.279 110.1107 110.1696 106.3785 107.6384 107.9315 114.15 110.2441 110.2163 113.9036 107.2127 102.7165 112.2848 111.574 108.5808 110.8979 110.4115 109.5619 108.7374 108.6338 108.5432 109.598 110.8081 110.4026 108.5401 108.5104 108.9267 109.7075 110.9274 110.3927 108.4476 108.5166 108.7887 109.653 110.7724 110.394 108.5066 108.5698 108.8911 120.4752 120.5063 119.0149 120.4748 119.5616 119.9616 120.5589 119.5155 119.9252 120.1769 119.7026 120.12 120.072 119.8417 120.0863 119.7023 120.1826 120.1151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -83.833 167.9622 40.8321 75.5183 -49.3395 -163.6625 -55.7494 52.3235 178.166 -74.769 171.5391 49.885 129.7635 -107.2826 11.5338 133.6953 -103.5585 15.3895 -61.177 59.4184 178.9128 -179.8075 -59.2121 60.2823 55.5829 176.1783 -64.3273 -179.8474 60.3919 -60.3763 -61.7678 178.4715 57.7034 62.8105 -56.9502 -177.7184 179.7742 -60.4344 60.2325 61.226 -178.9826 -58.3157 -63.4549 56.3365 177.0034 -179.7876 60.4804 -60.2138 -61.9586 178.3095 57.6152 62.7372 -56.9948 -177.6891 -98.832 80.4646 23.2714 -157.4321 145.4357 -35.2677 179.2106 -0.2678 -0.0963 -179.5748 -179.2374 0.5292 0.0693 179.8359 -0.0118 -179.7468 179.4646 -0.2705 0.0658 -179.9441 -179.6998 0.2903 0.1475 -179.836 179.8815 -0.1021 -0.1743 179.8093 179.8356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1746.2148567816 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 -0.0450796742 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.115120 0.000000 3.047486 1.593137 0.000000 2.910877 1.600588 2.489965 0.000000 3.033262 1.490693 2.541064 2.639100 0.000000 3.543860 2.715889 1.481522 3.043914 3.949042 0.000000 3.546858 2.703810 3.917019 1.482423 3.265515 4.504047 0.000000 1.871914 3.066460 3.739763 4.389198 3.273710 4.507985 5.039791 0.000000 4.182219 3.764848 2.402128 4.453396 4.808192 1.514953 5.903599 4.656026 0.000000 4.824195 3.602863 2.418624 3.407654 4.702414 1.516721 4.779776 5.918423 2.546589 0.000000 4.069155 3.783990 4.797831 2.399953 4.645051 4.965333 1.515100 5.810997 6.367003 5.152717 0.000000 4.879178 3.560589 4.589668 2.420645 3.681940 5.307572 1.516446 6.164653 6.749685 5.249149 2.544627 0.000000 2.834728 3.601353 3.623743 5.056026 3.876125 4.225548 6.011337 1.501355 3.898439 5.685226 6.790219 7.062337 0.000000 3.719089 3.703710 3.407042 5.268428 3.661457 4.227128 6.338695 2.518018 3.802619 5.519983 7.319480 7.147741 1.398688 0.000000 3.539060 4.644576 4.450345 5.938479 5.169426 4.629902 6.941778 2.519736 3.968342 6.123972 7.498147 8.113102 1.400235 2.411819 0.000000 4.898873 4.791653 4.089637 6.284267 4.834009 4.632017 7.485838 3.801153 3.786425 5.812997 8.419771 8.245578 2.424539 1.394269 2.785065 0.000000 4.763238 5.551317 4.993029 6.855843 6.057045 5.003094 8.002775 3.801891 3.954091 6.390244 8.575212 9.095160 2.425674 2.786913 1.392858 2.412999 0.000000 5.334946 5.615527 4.837147 7.010138 5.919013 5.004375 8.246690 4.305728 3.863259 6.242899 8.995196 9.156451 2.804443 2.417020 2.416362 1.394182 1.396304 0.000000 3.021959 2.733886 2.094010 2.793367 4.168346 1.093158 4.116371 4.316482 2.151492 2.153788 4.311093 5.155779 4.272704 4.613218 4.560526 5.177633 5.131142 5.417126 0.000000 3.170772 2.715912 4.196550 2.095508 2.996170 4.965532 1.093394 4.464901 6.230151 5.499832 2.153479 2.154312 5.623065 6.040926 6.615582 7.298289 7.780302 8.082611 4.555721 0.000000 2.428376 3.036568 3.919226 4.415566 2.737320 4.969993 4.917621 1.089168 5.255308 6.259813 5.904680 5.852343 2.163457 2.668478 3.407078 4.048935 4.569334 4.827870 4.903783 4.234265 0.000000 2.365091 3.990682 4.744605 5.144381 4.223313 5.369795 5.615118 1.091065 5.464286 6.807986 6.216221 6.832691 2.156187 3.364384 2.704753 4.534889 4.068786 4.819086 5.026357 4.935094 1.770319 0.000000 3.679052 3.726777 2.659436 4.666763 4.702868 2.159613 6.037837 3.865167 1.090826 3.486710 6.525302 7.026000 2.970001 3.079751 2.887728 3.119291 2.931115 3.047748 2.471385 6.180604 4.578557 4.590034 0.000000 4.905907 4.162554 2.638612 4.968705 4.943829 2.155294 6.444138 5.130234 1.093177 2.803705 7.074776 7.106861 4.219171 3.749777 4.408230 3.471407 4.175653 3.705669 3.060138 6.775211 5.580650 6.024964 1.775121 0.000000 4.897458 4.669086 3.363338 5.129796 5.820876 2.144993 6.548193 5.501437 1.093758 2.799120 6.800153 7.431125 4.736067 4.767599 4.543002 4.617958 4.386895 4.424873 2.508677 6.955573 6.199563 6.202080 1.774442 1.775341 0.000000 5.459771 4.529552 3.376106 4.215829 5.727883 2.147053 5.512742 6.625811 2.811634 1.093827 5.627524 6.048845 6.324961 6.262462 6.555285 6.434951 6.721144 6.662060 2.501693 6.277625 7.088341 7.435863 3.800694 3.177150 2.620783 0.000000 4.826052 3.434260 2.672100 2.799927 4.502220 2.160818 4.014052 6.118423 3.486391 1.091844 4.353576 4.339922 6.139760 6.035524 6.715180 6.518696 7.153274 7.061863 2.481445 4.863489 6.355980 6.992498 4.305834 3.792439 3.797236 1.774281 0.000000 5.487918 4.029430 2.666697 4.048752 4.858043 2.157087 5.422786 6.336124 2.792856 1.093643 5.989358 5.680849 5.953559 5.528546 6.463017 5.659932 6.576921 6.194674 3.062801 6.110822 6.571861 7.304571 3.790373 2.605499 3.140863 1.775410 1.778428 0.000000 4.850825 4.676832 5.811938 3.362900 5.342443 6.052024 2.146732 6.512194 7.447717 6.215793 1.093440 2.806120 7.617753 8.184146 8.352687 9.345883 9.493365 9.948188 5.392817 2.507100 6.523554 6.816255 7.568943 8.149808 7.885870 6.681922 5.371664 7.025883 0.000000 3.501610 3.765279 4.746587 2.651378 4.807374 4.762718 2.161378 5.317082 6.033218 5.188527 1.092504 3.486963 6.297309 7.002478 6.853208 8.091854 7.962558 8.526697 3.932343 2.479565 5.581708 5.598541 6.067961 6.858606 6.400962 5.569691 4.566038 6.120329 1.773472 0.000000 4.721639 4.191805 4.894917 2.642281 5.162961 4.837961 2.155596 6.508657 6.288450 4.725824 1.093721 2.794447 7.323092 7.764037 7.969412 8.750224 8.932775 9.292934 4.231334 3.062253 6.658552 6.994093 6.615427 6.974053 6.606044 5.076734 3.835192 5.578395 1.775229 1.777497 0.000000 5.564526 4.488423 5.634096 3.378201 4.494770 6.345525 2.147453 6.832901 7.787643 6.301748 2.811445 1.093749 7.863146 8.019940 8.921270 9.178946 9.975973 10.094361 6.111541 2.502549 6.466590 7.393329 8.016732 8.178043 8.454205 7.056059 5.364677 6.758869 2.630401 3.805622 3.166594 0.000000 4.948827 3.368513 4.373824 2.674564 3.081967 5.340401 2.160315 5.949810 6.689991 5.337615 3.484934 1.092092 6.779590 6.688829 7.945142 7.774578 8.878702 8.804643 5.375719 2.481878 5.485246 6.703259 6.940921 6.903433 7.484243 6.261237 4.531974 5.587687 3.803362 4.306630 3.784939 1.774045 0.000000 5.453904 3.994876 4.696281 2.667416 4.305989 5.204027 2.156774 6.838876 6.692241 4.841393 2.789539 1.093691 7.588946 7.608070 8.569482 8.589036 9.451328 9.461656 5.112117 3.063180 6.617579 7.563373 7.128130 7.017129 7.274838 5.556518 3.827186 5.248326 3.149791 3.785847 2.593345 1.776048 1.778273 0.000000 3.816409 3.350754 3.252062 4.940946 2.919645 4.383900 5.919594 2.717858 4.259795 5.527464 7.067247 6.551556 2.151498 1.084427 3.395024 2.151789 3.871321 3.398801 4.843148 5.594967 2.444712 3.673652 3.740446 4.109799 5.312104 6.403549 5.899469 5.453560 7.881258 6.898394 7.537135 7.400375 5.968628 7.054914 0.000000 3.499432 5.021903 5.018883 6.148012 5.676862 5.059960 7.022129 2.719697 4.524897 6.566269 7.394533 8.316092 2.153391 3.395602 1.085636 3.870697 2.151134 3.399683 4.757143 6.652245 3.735151 2.521883 3.461263 5.146629 4.954035 6.909476 7.090273 7.052083 8.190958 6.627799 7.911428 9.052732 8.267694 8.802135 4.291724 0.000000 5.711235 5.257177 4.435462 6.727413 5.118176 5.061157 7.949826 4.665953 4.237843 6.040308 8.983649 8.539544 3.403989 2.149182 3.869659 1.084609 3.397848 2.153542 5.770415 7.814982 4.734850 5.467875 3.801495 3.653825 5.076265 6.703930 6.753287 5.690834 9.913637 8.763484 9.259959 9.494644 7.968348 8.831098 2.473279 4.955288 0.000000 5.505606 6.454604 5.858171 7.660273 7.066740 5.658985 8.803900 4.667994 4.505989 7.005904 9.245118 9.960602 3.406101 3.871610 2.149474 3.397373 1.084704 2.155174 5.699980 8.605769 5.514623 4.770981 3.528381 4.792693 4.701353 7.190781 7.817632 7.239972 10.163328 8.553413 9.568985 10.834805 9.812475 10.283629 4.956019 2.474208 4.296431 0.000000 6.369459 6.551244 5.618767 7.903099 6.854476 5.658666 9.194142 5.390285 4.361023 6.762870 9.928134 10.058440 3.889016 3.400455 3.399424 2.154178 2.155374 1.084576 6.150596 9.086752 5.893430 5.884509 3.697814 4.044577 4.761558 7.089573 7.665912 6.610416 10.908312 9.469981 10.158986 11.026699 9.691590 10.298692 4.295101 4.295512 2.483731 2.484247 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:.2933,-1.3839,-1.0361;1.0384,-.1958,.5472;.234,1.1777,.6136;2.4638,.2658,-.016;1.0193,-.8885,1.8671;.1019,2.1175,-.524;3.629,-.6483,-.0811;-1.1662,-2.1956,-.1902;-1.3742,2.4325,-.655;.9726,3.3228,-.2248;4.2358,-.4695,-1.4578;4.5608,-.2869,1.0594;-2.3479,-1.287,-.0111;-2.5759,-.653,1.2146;-3.2299,-1.0503,-1.0726;-3.6641,.2036,1.376;-4.3176,-.1952,-.9123;-4.5366,.4361,.3138;.4588,1.6085,-1.4232;3.2618,-1.671,.0406;-.8073,-2.5979,.7561;-1.3975,-3.028,-.8566;-1.9477,1.5289,-.8661;-1.7518,2.8805,.2679;-1.526,3.142,-1.4735;.8978,4.0422,-1.0453;2.0183,3.0283,-.1156;.6436,3.8115,.6966;5.1081,-1.1204,-1.5636;3.5158,-.7269,-2.2381;4.5559,.5664,-1.6016;5.437,-.9412,1.04;4.0595,-.4072,2.0221;4.8976,.7492,.9626;-1.8945,-.8246,2.0406;-3.0591,-1.5361,-2.0283;-3.8266,.6919,2.3308;-4.994,-.0208,-1.7421;-5.3816,1.1045,.4384; 0.6202922 0.2268554 0.2004224 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= 1.85D-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 -1473.66755921293 -1473.66755921 1 1.469334913205e+03 -6.963183014794e+03 2.274012323883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 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= 1.96D+02 6.24D+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= 3.42D+01 9.14D-01. 117 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 2.42D-01 4.05D-02. 117 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 7.91D-04 3.63D-03. 117 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 1.77D-06 1.03D-04. 92 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 3.07D-09 3.69D-06. 24 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 4.24D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 5.06D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 704 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.941 -21.917 254.571 7.493 12.645 266.655 313.584 -25.946 279.144 7.795 18.216 314.505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64345.100S 2022-12-14T21:43:00.000 -88.85843 -77.19010 -19.15750 -19.15540 -19.09847 -10.24045 -10.23805 -10.21155 -10.18859 -10.17638 -10.17584 -10.17515 -10.17467 -10.17414 -10.16021 -10.15831 -10.15742 -10.15516 -7.94521 -6.67154 -5.90868 -5.90539 -5.89929 -4.83403 -4.83321 -4.83203 -1.08736 -1.03817 -0.98208 -0.86607 -0.80637 -0.79579 -0.78614 -0.74979 -0.74360 -0.69424 -0.69200 -0.67075 -0.63052 -0.61024 -0.60426 -0.58782 -0.55963 -0.53465 -0.51636 -0.48742 -0.47047 -0.46602 -0.46048 -0.45717 -0.45018 -0.43816 -0.42539 -0.42372 -0.41934 -0.41315 -0.40615 -0.39748 -0.39146 -0.38998 -0.38710 -0.38437 -0.37361 -0.36702 -0.36170 -0.35368 -0.35015 -0.34260 -0.34201 -0.33392 -0.32783 -0.31621 -0.30733 -0.30230 -0.26550 -0.25909 -0.24892 -0.03112 -0.01839 -0.00940 0.00817 0.01283 0.02045 0.02257 0.02640 0.03318 0.03611 0.03680 0.04625 0.04853 0.05015 0.05064 0.05726 0.06001 0.06414 0.06663 0.07083 0.07281 0.07690 0.07956 0.08115 0.08550 0.09046 0.09556 0.09667 0.09966 0.10491 0.10804 0.11132 0.11265 0.11622 0.11961 0.12319 0.12693 0.12947 0.13245 0.13938 0.14038 0.14143 0.14618 0.15115 0.15331 0.15681 0.16030 0.16707 0.17070 0.17169 0.17325 0.17747 0.18212 0.18348 0.18599 0.18866 0.18988 0.19309 0.19621 0.20169 0.20415 0.20580 0.20952 0.21362 0.21698 0.21912 0.22416 0.22702 0.22816 0.23083 0.23464 0.23780 0.24019 0.24402 0.24617 0.24972 0.25214 0.25396 0.25528 0.25752 0.26426 0.26575 0.26706 0.26849 0.27451 0.27906 0.28059 0.28829 0.29222 0.29639 0.30211 0.30411 0.30941 0.31483 0.31802 0.32503 0.32782 0.33273 0.33586 0.34187 0.34551 0.34876 0.35309 0.35599 0.36532 0.37119 0.37411 0.38616 0.39339 0.40039 0.40302 0.40673 0.41371 0.41808 0.42617 0.43926 0.44101 0.44746 0.45734 0.46425 0.48341 0.49203 0.50033 0.50801 0.51369 0.52169 0.52786 0.53578 0.53835 0.54447 0.55004 0.55587 0.55785 0.56794 0.57116 0.57586 0.58153 0.58492 0.59295 0.60374 0.61201 0.62442 0.62811 0.63150 0.63635 0.64778 0.65479 0.65525 0.66277 0.66932 0.67471 0.67728 0.68178 0.68633 0.69436 0.69838 0.70060 0.70612 0.70721 0.71120 0.71733 0.72153 0.72665 0.73351 0.73798 0.74505 0.75170 0.75512 0.75874 0.76119 0.76484 0.77451 0.78154 0.78810 0.78913 0.80061 0.81537 0.82312 0.83631 0.84597 0.85019 0.85917 0.86373 0.87352 0.87987 0.88880 0.90764 0.91545 0.92748 0.93106 0.93944 0.95857 0.97271 0.98125 0.98382 1.01036 1.01635 1.02532 1.02880 1.03415 1.04070 1.05418 1.07240 1.07627 1.09524 1.10200 1.10418 1.12149 1.12735 1.13851 1.14672 1.15850 1.17150 1.17660 1.19519 1.20093 1.21308 1.22329 1.22819 1.25084 1.25669 1.27295 1.29105 1.31179 1.32436 1.35120 1.39528 1.42039 1.42678 1.43813 1.45450 1.46119 1.46501 1.47254 1.47884 1.48026 1.48977 1.49528 1.50362 1.51394 1.52776 1.53073 1.55146 1.55454 1.55826 1.56365 1.57117 1.57323 1.58546 1.59003 1.59326 1.60137 1.62007 1.62783 1.63036 1.63508 1.63895 1.64521 1.65856 1.66217 1.67329 1.67685 1.67919 1.69115 1.70172 1.71539 1.72064 1.72572 1.72938 1.75382 1.75994 1.77032 1.78157 1.78258 1.78553 1.79221 1.80084 1.80552 1.81468 1.83936 1.84474 1.85379 1.86717 1.88119 1.88830 1.89863 1.90544 1.92532 1.93435 1.93993 1.94778 1.95788 1.96141 1.96285 1.96452 1.97479 1.99216 2.00226 2.01873 2.02962 2.04874 2.06446 2.06762 2.08742 2.08975 2.09783 2.11241 2.11994 2.14627 2.17543 2.18882 2.19280 2.20203 2.23855 2.26510 2.28029 2.29567 2.31876 2.33194 2.35116 2.36116 2.36719 2.38485 2.38969 2.39491 2.42000 2.43304 2.45133 2.48048 2.48525 2.50130 2.51877 2.52073 2.52968 2.53290 2.53905 2.54829 2.55289 2.56833 2.57812 2.58953 2.60014 2.60347 2.61756 2.62169 2.64034 2.64395 2.67182 2.67281 2.68443 2.69268 2.70720 2.70967 2.71884 2.72555 2.74236 2.75948 2.77170 2.77565 2.78214 2.80480 2.80589 2.81548 2.82617 2.84861 2.84991 2.86012 2.86648 2.87624 2.88037 2.89195 2.89803 2.92080 2.92468 2.93334 2.94150 2.94802 2.95731 2.95940 2.96947 2.97236 2.99399 3.01917 3.02611 3.06722 3.08135 3.09442 3.11124 3.11716 3.16243 3.17383 3.18022 3.18396 3.25730 3.28093 3.36038 3.39441 3.41819 3.43015 3.47994 3.52128 3.55478 3.58784 3.63451 3.70044 3.77943 3.78484 3.79114 3.79999 3.81379 3.84479 3.85811 3.85893 3.86533 3.94530 3.95896 3.99537 4.03724 4.13704 4.15071 4.15884 4.17018 4.29305 4.30007 4.31133 4.84553 5.07776 5.09232 5.12078 5.14446 5.15241 5.19808 5.24537 5.48270 5.51428 7.32613 7.99690 13.98643 14.03479 14.10820 17.38743 17.48902 17.51701 23.64044 23.80430 23.81465 23.87237 23.96251 23.97038 23.97744 23.97992 23.98270 23.99862 24.07417 24.09827 24.19388 49.92422 49.93777 49.94797 163.44468 189.19434 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 0.096776 -0.070863 0.036733 -0.110152 -0.246073 0.112229 -0.055117 -1.026359 -0.625538 -0.469064 -0.501885 -0.519242 1.523683 -0.479582 -0.847621 -0.249601 -0.158494 -0.161167 0.208322 0.216884 0.267524 0.243319 0.187713 0.168090 0.162588 0.163850 0.167125 0.167139 0.167847 0.163708 0.167287 0.165458 0.167315 0.166943 0.171570 0.154868 0.159088 0.157836 0.156863 -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 0.096776 -0.070863 0.036733 -0.110152 -0.246073 0.320552 0.161767 -0.515516 -0.107147 0.029050 -0.003044 -0.019526 1.523683 -0.308012 -0.692753 -0.090514 -0.000657 -0.004304 -0.00000 9.54333617e-02 4.42759613e-01 -1.85713354e+00 3.09940581e+02 -2.19165328e+01 2.54571054e+02 7.49304151e+00 1.26447788e+01 2.66655100e+02 -7.2123 0.0015 0.0018 0.0019 6.7445 12.4761 20.3960 31.4795 41.3583 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 18.9344 31.3504 41.1447 46.3829 49.4715 69.4261 78.4656 84.2872 129.3554 139.1051 155.0286 200.5101 229.0557 234.0381 238.5045 263.5932 267.0707 288.8267 308.1838 322.3121 357.9324 373.6190 388.9965 399.6539 414.0321 439.3227 452.4215 476.0407 481.1406 505.7050 532.8106 570.3598 632.9006 645.6811 710.3575 731.0943 761.6692 778.6980 820.3483 861.0473 890.3762 893.0019 902.4050 940.0703 943.4395 946.2885 948.4996 956.6816 957.9769 973.1031 994.9428 1010.1172 1015.2747 1049.0675 1101.6463 1113.6377 1119.3072 1161.2420 1161.9958 1179.5261 1181.6872 1196.0994 1199.1936 1203.7170 1208.8088 1227.3933 1281.6986 1338.9470 1359.5826 1361.2492 1363.3371 1385.0666 1390.1680 1406.6234 1408.9637 1416.8887 1417.1816 1469.5843 1470.0044 1470.5822 1473.0394 1474.3168 1479.0823 1479.3961 1480.2998 1493.4639 1494.3787 1522.9454 1620.3864 1639.6216 3028.2267 3029.9097 3032.6365 3036.1980 3057.3996 3059.5636 3079.6695 3096.4456 3096.9782 3104.6977 3104.8490 3105.2421 3110.8322 3111.9588 3125.5303 3138.6232 3157.6896 3164.5605 3172.9498 3180.5411 3189.0692 3.2378 3.1650 3.3704 4.1773 4.0019 3.6659 4.1669 4.3235 6.0540 5.3655 4.5952 4.2534 1.0800 1.0279 3.2777 1.2697 1.3925 3.9823 2.9304 2.9694 2.4732 3.7490 3.4946 3.4243 2.8664 3.8453 3.2290 3.5651 3.9057 3.7493 10.3137 5.1814 6.2557 4.6221 1.7020 3.8923 3.7030 2.0694 4.4714 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1473.6675592 3.972E-9 1.658E-6 0.3232373 0.3439723 -1473.3235869 -1473.3226427 -1473.395782 -1.059479,1.7542163,-0.6947374,-5.7042448,0.9851758,7.866925 C01 [X(C13H21O3P1S1)] 1.0772977 1.0903368 -1.1422276 -0.5549414 0.3785485 0.0383309 0.2665121 -0.6358018 0.0417449 -0.2765959 0.0753073 -0.5665169 3.1071406 -0.5733264 -0.0782316 -0.1423446 3.245007 0.1376398 0.7363298 0.0059663 2.7209077 -1.461385 -0.5614419 -0.4396818 -0.7069742 -1.6551651 -0.5566527 -0.5002873 -0.346828 -1.2110101 -1.5445837 0.8660575 0.3977469 0.7207625 -1.8169506 -0.5652409 0.3696271 -0.6831271 -1.1333415 -1.2072882 -0.2026089 0.2230107 -0.1920888 -1.4227222 0.2461439 0.0573314 0.3432641 -1.1222999 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Gaussian 16 14-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 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:-.4222,-.1362,-1.6647;.2732,-1.2031,.0241;.7904,-.1804,1.1309;1.6361,-1.8448,-.5168;-.7403,-2.1363,.5935;1.829,.848,.8893;1.6595,-2.9996,-1.446;-2.1663,.2644,-1.1155;1.2651,2.1592,1.3972;3.0924,.3967,1.5967;2.6553,-2.6526,-2.5338;2.0254,-4.2307,-.6397;-2.2461,1.3674,-.1001;-2.3759,1.0709,1.2606;-2.1771,2.7077,-.4996;-2.4336,2.095,2.2051;-2.2352,3.7315,.443;-2.3619,3.427,1.7998;2.0006,.9052,-.1888;.6581,-3.1101,-1.8709;-2.6115,-.6619,-.7549;-2.6543,.5438,-2.0505;.3582,2.4291,.8544;1.0283,2.0854,2.4619;2.0043,2.9536,1.2596;3.8836,1.1361,1.4419;3.4337,-.5639,1.2059;2.9137,.2993,2.6712;2.7187,-3.4749,-3.2517;2.3504,-1.7498,-3.0683;3.6477,-2.4893,-2.1041;2.0559,-5.1049,-1.2964;1.2885,-4.4126,.1455;3.0097,-4.1063,-.1796;-2.4232,.0358,1.5805;-2.0737,2.947,-1.5535;-2.5301,1.8507,3.2574;-2.1816,4.7658,.1205;-2.4041,4.2236,2.5347; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF1 #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 CONF18 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 1746.2148567816 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 -0.0450796742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.115120 0.000000 3.047486 1.593137 0.000000 2.910877 1.600588 2.489965 0.000000 3.033262 1.490693 2.541064 2.639100 0.000000 3.543860 2.715889 1.481522 3.043914 3.949042 0.000000 3.546858 2.703810 3.917019 1.482423 3.265515 4.504047 0.000000 1.871914 3.066460 3.739763 4.389198 3.273710 4.507985 5.039791 0.000000 4.182219 3.764848 2.402128 4.453396 4.808192 1.514953 5.903599 4.656026 0.000000 4.824195 3.602863 2.418624 3.407654 4.702414 1.516721 4.779776 5.918423 2.546589 0.000000 4.069155 3.783990 4.797831 2.399953 4.645051 4.965333 1.515100 5.810997 6.367003 5.152717 0.000000 4.879178 3.560589 4.589668 2.420645 3.681940 5.307572 1.516446 6.164653 6.749685 5.249149 2.544627 0.000000 2.834728 3.601353 3.623743 5.056026 3.876125 4.225548 6.011337 1.501355 3.898439 5.685226 6.790219 7.062337 0.000000 3.719089 3.703710 3.407042 5.268428 3.661457 4.227128 6.338695 2.518018 3.802619 5.519983 7.319480 7.147741 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6.610416 10.908312 9.469981 10.158986 11.026699 9.691590 10.298692 4.295101 4.295512 2.483731 2.484247 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:.2933,-1.3839,-1.0361;1.0384,-.1958,.5472;.234,1.1777,.6136;2.4638,.2658,-.016;1.0193,-.8885,1.8671;.1019,2.1175,-.524;3.629,-.6483,-.0811;-1.1662,-2.1956,-.1902;-1.3742,2.4325,-.655;.9726,3.3228,-.2248;4.2358,-.4695,-1.4578;4.5608,-.2869,1.0594;-2.3479,-1.287,-.0111;-2.5759,-.653,1.2146;-3.2299,-1.0503,-1.0726;-3.6641,.2036,1.376;-4.3176,-.1952,-.9123;-4.5366,.4361,.3138;.4588,1.6085,-1.4232;3.2618,-1.671,.0406;-.8073,-2.5979,.7561;-1.3975,-3.028,-.8566;-1.9477,1.5289,-.8661;-1.7518,2.8805,.2679;-1.526,3.142,-1.4735;.8978,4.0422,-1.0453;2.0183,3.0283,-.1156;.6436,3.8115,.6966;5.1081,-1.1204,-1.5636;3.5158,-.7269,-2.2381;4.5559,.5664,-1.6016;5.437,-.9412,1.04;4.0595,-.4072,2.0221;4.8976,.7492,.9626;-1.8945,-.8246,2.0406;-3.0591,-1.5361,-2.0283;-3.8266,.6919,2.3308;-4.994,-.0208,-1.7421;-5.3816,1.1045,.4384; 0.6202922 0.2268554 0.2004224 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= 1.85D-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 -1473.66755921283 -1473.66755921 1 1.469334913702e+03 -6.963183012424e+03 2.274012321017e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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. PT701.900S 2022-12-14T21:43:32.000 -88.85843 -77.19010 -19.15750 -19.15540 -19.09847 -10.24045 -10.23805 -10.21155 -10.18859 -10.17638 -10.17584 -10.17515 -10.17467 -10.17414 -10.16021 -10.15831 -10.15742 -10.15516 -7.94521 -6.67154 -5.90868 -5.90539 -5.89929 -4.83403 -4.83321 -4.83203 -1.08736 -1.03817 -0.98208 -0.86607 -0.80637 -0.79579 -0.78614 -0.74979 -0.74360 -0.69424 -0.69200 -0.67075 -0.63052 -0.61024 -0.60426 -0.58782 -0.55963 -0.53465 -0.51636 -0.48742 -0.47047 -0.46602 -0.46048 -0.45717 -0.45018 -0.43816 -0.42539 -0.42372 -0.41934 -0.41315 -0.40615 -0.39748 -0.39146 -0.38998 -0.38710 -0.38437 -0.37361 -0.36702 -0.36170 -0.35368 -0.35015 -0.34260 -0.34201 -0.33392 -0.32783 -0.31621 -0.30733 -0.30230 -0.26551 -0.25909 -0.24892 -0.03112 -0.01839 -0.00940 0.00817 0.01283 0.02045 0.02257 0.02640 0.03318 0.03611 0.03680 0.04625 0.04853 0.05015 0.05064 0.05726 0.06001 0.06414 0.06663 0.07083 0.07281 0.07690 0.07956 0.08115 0.08550 0.09046 0.09556 0.09667 0.09966 0.10491 0.10804 0.11132 0.11265 0.11622 0.11961 0.12319 0.12693 0.12947 0.13245 0.13938 0.14038 0.14143 0.14618 0.15115 0.15331 0.15681 0.16030 0.16707 0.17070 0.17169 0.17325 0.17747 0.18212 0.18348 0.18599 0.18866 0.18988 0.19309 0.19621 0.20169 0.20415 0.20580 0.20952 0.21362 0.21698 0.21912 0.22416 0.22702 0.22816 0.23083 0.23464 0.23780 0.24019 0.24402 0.24617 0.24972 0.25214 0.25396 0.25528 0.25752 0.26426 0.26575 0.26706 0.26849 0.27451 0.27906 0.28059 0.28829 0.29222 0.29639 0.30211 0.30411 0.30941 0.31483 0.31802 0.32503 0.32782 0.33273 0.33586 0.34187 0.34551 0.34876 0.35309 0.35599 0.36532 0.37119 0.37411 0.38616 0.39339 0.40039 0.40302 0.40673 0.41371 0.41808 0.42617 0.43926 0.44101 0.44746 0.45734 0.46425 0.48341 0.49203 0.50033 0.50801 0.51369 0.52169 0.52786 0.53578 0.53835 0.54447 0.55004 0.55587 0.55785 0.56794 0.57116 0.57586 0.58153 0.58492 0.59295 0.60374 0.61201 0.62442 0.62811 0.63150 0.63635 0.64778 0.65479 0.65525 0.66277 0.66932 0.67471 0.67728 0.68178 0.68633 0.69436 0.69838 0.70060 0.70612 0.70721 0.71120 0.71733 0.72153 0.72665 0.73351 0.73798 0.74505 0.75170 0.75512 0.75874 0.76119 0.76484 0.77451 0.78154 0.78810 0.78913 0.80061 0.81537 0.82312 0.83631 0.84597 0.85019 0.85917 0.86373 0.87352 0.87987 0.88880 0.90764 0.91545 0.92748 0.93106 0.93944 0.95857 0.97271 0.98125 0.98382 1.01036 1.01635 1.02532 1.02880 1.03415 1.04070 1.05418 1.07240 1.07627 1.09524 1.10200 1.10418 1.12149 1.12735 1.13851 1.14672 1.15850 1.17150 1.17660 1.19519 1.20093 1.21308 1.22329 1.22819 1.25084 1.25669 1.27295 1.29105 1.31179 1.32436 1.35120 1.39528 1.42039 1.42678 1.43813 1.45450 1.46119 1.46501 1.47254 1.47884 1.48026 1.48977 1.49528 1.50362 1.51394 1.52776 1.53073 1.55146 1.55454 1.55826 1.56365 1.57117 1.57323 1.58546 1.59003 1.59326 1.60137 1.62007 1.62783 1.63036 1.63508 1.63895 1.64521 1.65856 1.66217 1.67329 1.67685 1.67919 1.69115 1.70172 1.71539 1.72064 1.72572 1.72938 1.75382 1.75994 1.77032 1.78157 1.78258 1.78553 1.79221 1.80084 1.80552 1.81468 1.83936 1.84474 1.85379 1.86717 1.88119 1.88830 1.89863 1.90544 1.92532 1.93435 1.93993 1.94778 1.95788 1.96141 1.96285 1.96452 1.97479 1.99216 2.00226 2.01873 2.02962 2.04874 2.06446 2.06762 2.08742 2.08975 2.09783 2.11241 2.11994 2.14627 2.17543 2.18882 2.19280 2.20203 2.23855 2.26510 2.28029 2.29567 2.31876 2.33194 2.35116 2.36116 2.36719 2.38485 2.38969 2.39491 2.42000 2.43304 2.45133 2.48048 2.48525 2.50130 2.51877 2.52073 2.52968 2.53290 2.53905 2.54829 2.55289 2.56833 2.57812 2.58953 2.60014 2.60347 2.61756 2.62169 2.64034 2.64395 2.67182 2.67281 2.68443 2.69268 2.70720 2.70967 2.71884 2.72555 2.74236 2.75948 2.77170 2.77565 2.78214 2.80480 2.80589 2.81548 2.82617 2.84861 2.84991 2.86012 2.86648 2.87624 2.88037 2.89195 2.89803 2.92080 2.92468 2.93334 2.94150 2.94802 2.95731 2.95940 2.96947 2.97236 2.99399 3.01917 3.02611 3.06722 3.08135 3.09442 3.11124 3.11716 3.16243 3.17383 3.18022 3.18396 3.25730 3.28093 3.36038 3.39441 3.41819 3.43015 3.47994 3.52128 3.55478 3.58784 3.63451 3.70044 3.77943 3.78484 3.79114 3.79999 3.81379 3.84479 3.85811 3.85893 3.86533 3.94530 3.95896 3.99537 4.03724 4.13704 4.15071 4.15884 4.17018 4.29305 4.30007 4.31133 4.84553 5.07776 5.09232 5.12078 5.14446 5.15241 5.19808 5.24537 5.48270 5.51428 7.32613 7.99690 13.98643 14.03479 14.10820 17.38743 17.48902 17.51701 23.64044 23.80430 23.81465 23.87237 23.96251 23.97038 23.97744 23.97992 23.98270 23.99862 24.07417 24.09827 24.19388 49.92422 49.93777 49.94797 163.44468 189.19434 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 0.096776 -0.070863 0.036733 -0.110153 -0.246073 0.112229 -0.055117 -1.026359 -0.625538 -0.469064 -0.501885 -0.519242 1.523683 -0.479582 -0.847621 -0.249602 -0.158494 -0.161167 0.208322 0.216884 0.267524 0.243319 0.187713 0.168090 0.162588 0.163850 0.167125 0.167139 0.167847 0.163708 0.167287 0.165458 0.167315 0.166943 0.171570 0.154868 0.159088 0.157836 0.156863 -0.00000 0.2426 1.1254 -4.7204 4.8587 -105.4880 -116.4480 -129.8869 -3.8025 -2.0501 2.9699 11.7863 0.8263 -12.6126 -3.8025 -2.0501 2.9699 78.0261 11.3584 -13.8074 6.7375 9.3098 -14.3744 -13.6466 10.8477 -11.9966 -6.5025 -5128.9997 -1624.6119 -883.3613 -232.7130 53.6172 8.7501 -4.2673 -11.0530 24.9516 -1210.2022 -1030.5499 -419.3860 41.6014 5.2623 6.4766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction iprobenfos CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6675592 RMSD=5.930e-09 Dipole=1.0772959,1.0903363,-1.1422259 Quadrupole=-1.0594822,1.7542247,-0.6947426,-5.7042453,0.9851747,7.8669268 PG=C01 [X(C13H21O3P1S1)] 0 -0.4221587538 -0.136180034 -1.664678169 0 0.27315791 -1.2030509998 0.0241242009 0 0.7903512032 -0.180439613 1.1308597607 0 1.6360620375 -1.8447646881 -0.5167809517 0 -0.7403352177 -2.1362517663 0.593452705 0 1.8289806567 0.8480479252 0.8892620435 0 1.6594600065 -2.9996092949 -1.4459547158 0 -2.1662902296 0.2644278667 -1.1155133094 0 1.2651112447 2.1591893143 1.3972419781 0 3.092439837 0.3967441976 1.5966781099 0 2.655250945 -2.6525553199 -2.5338337643 0 2.0253767809 -4.2307334654 -0.6397008698 0 -2.2461431479 1.367441534 -0.1001060352 0 -2.3758997787 1.0709405657 1.2606213554 0 -2.1771090406 2.7077031647 -0.4995943652 0 -2.4335719177 2.0949639872 2.2050986187 0 -2.2351899811 3.7315051051 0.4430133955 0 -2.3619175977 3.4270107259 1.7998071871 0 2.0005608149 0.9052336 -0.1888304526 0 0.6580984823 -3.1101193519 -1.8708927268 0 -2.611450731 -0.6619141917 -0.7549449286 0 -2.6542983323 0.5437707747 -2.0505209528 0 0.3582206592 2.4290545542 0.8544490671 0 1.0283096186 2.0853846572 2.4619083705 0 2.0042555047 2.9535542486 1.2595572863 0 3.8835988488 1.1360516922 1.4419233064 0 3.4337245318 -0.5639361042 1.2058556483 0 2.9136754079 0.29926716 2.6711999118 0 2.7186571858 -3.4749242958 -3.251677814 0 2.3504127792 -1.7498188737 -3.0683482893 0 3.6476791167 -2.48930515 -2.1041106251 0 2.0558706473 -5.1048525983 -1.2964144923 0 1.2884679321 -4.4126134021 0.1455059743 0 3.0097289755 -4.1062767079 -0.1795683729 0 -2.4232059453 0.0358456514 1.5805019566 0 -2.0736573749 2.9470341534 -1.5534562891 0 -2.5301332766 1.8506807567 3.257418678 0 -2.1815777784 4.765775194 0.1205331819 0 -2.4040992828 4.2235798741 2.5346560622 Gaussian 16 14-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:-.4222,-.1362,-1.6647;.2732,-1.2031,.0241;.7904,-.1804,1.1309;1.6361,-1.8448,-.5168;-.7403,-2.1363,.5935;1.829,.848,.8893;1.6595,-2.9996,-1.446;-2.1663,.2644,-1.1155;1.2651,2.1592,1.3972;3.0924,.3967,1.5967;2.6553,-2.6526,-2.5338;2.0254,-4.2307,-.6397;-2.2461,1.3674,-.1001;-2.3759,1.0709,1.2606;-2.1771,2.7077,-.4996;-2.4336,2.095,2.2051;-2.2352,3.7315,.443;-2.3619,3.427,1.7998;2.0006,.9052,-.1888;.6581,-3.1101,-1.8709;-2.6115,-.6619,-.7549;-2.6543,.5438,-2.0505;.3582,2.4291,.8544;1.0283,2.0854,2.4619;2.0043,2.9536,1.2596;3.8836,1.1361,1.4419;3.4337,-.5639,1.2059;2.9137,.2993,2.6712;2.7187,-3.4749,-3.2517;2.3504,-1.7498,-3.0683;3.6477,-2.4893,-2.1041;2.0559,-5.1049,-1.2964;1.2885,-4.4126,.1455;3.0097,-4.1063,-.1796;-2.4232,.0358,1.5805;-2.0737,2.947,-1.5535;-2.5301,1.8507,3.2574;-2.1816,4.7658,.1205;-2.4041,4.2236,2.5347; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF1 #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 CONF18 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 1746.2148567816 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 -0.0450796742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.115120 0.000000 3.047486 1.593137 0.000000 2.910877 1.600588 2.489965 0.000000 3.033262 1.490693 2.541064 2.639100 0.000000 3.543860 2.715889 1.481522 3.043914 3.949042 0.000000 3.546858 2.703810 3.917019 1.482423 3.265515 4.504047 0.000000 1.871914 3.066460 3.739763 4.389198 3.273710 4.507985 5.039791 0.000000 4.182219 3.764848 2.402128 4.453396 4.808192 1.514953 5.903599 4.656026 0.000000 4.824195 3.602863 2.418624 3.407654 4.702414 1.516721 4.779776 5.918423 2.546589 0.000000 4.069155 3.783990 4.797831 2.399953 4.645051 4.965333 1.515100 5.810997 6.367003 5.152717 0.000000 4.879178 3.560589 4.589668 2.420645 3.681940 5.307572 1.516446 6.164653 6.749685 5.249149 2.544627 0.000000 2.834728 3.601353 3.623743 5.056026 3.876125 4.225548 6.011337 1.501355 3.898439 5.685226 6.790219 7.062337 0.000000 3.719089 3.703710 3.407042 5.268428 3.661457 4.227128 6.338695 2.518018 3.802619 5.519983 7.319480 7.147741 1.398688 0.000000 3.539060 4.644576 4.450345 5.938479 5.169426 4.629902 6.941778 2.519736 3.968342 6.123972 7.498147 8.113102 1.400235 2.411819 0.000000 4.898873 4.791653 4.089637 6.284267 4.834009 4.632017 7.485838 3.801153 3.786425 5.812997 8.419771 8.245578 2.424539 1.394269 2.785065 0.000000 4.763238 5.551317 4.993029 6.855843 6.057045 5.003094 8.002775 3.801891 3.954091 6.390244 8.575212 9.095160 2.425674 2.786913 1.392858 2.412999 0.000000 5.334946 5.615527 4.837147 7.010138 5.919013 5.004375 8.246690 4.305728 3.863259 6.242899 8.995196 9.156451 2.804443 2.417020 2.416362 1.394182 1.396304 0.000000 3.021959 2.733886 2.094010 2.793367 4.168346 1.093158 4.116371 4.316482 2.151492 2.153788 4.311093 5.155779 4.272704 4.613218 4.560526 5.177633 5.131142 5.417126 0.000000 3.170772 2.715912 4.196550 2.095508 2.996170 4.965532 1.093394 4.464901 6.230151 5.499832 2.153479 2.154312 5.623065 6.040926 6.615582 7.298289 7.780302 8.082611 4.555721 0.000000 2.428376 3.036568 3.919226 4.415566 2.737320 4.969993 4.917621 1.089168 5.255308 6.259813 5.904680 5.852343 2.163457 2.668478 3.407078 4.048935 4.569334 4.827870 4.903783 4.234265 0.000000 2.365091 3.990682 4.744605 5.144381 4.223313 5.369795 5.615118 1.091065 5.464286 6.807986 6.216221 6.832691 2.156187 3.364384 2.704753 4.534889 4.068786 4.819086 5.026357 4.935094 1.770319 0.000000 3.679052 3.726777 2.659436 4.666763 4.702868 2.159613 6.037837 3.865167 1.090826 3.486710 6.525302 7.026000 2.970001 3.079751 2.887728 3.119291 2.931115 3.047748 2.471385 6.180604 4.578557 4.590034 0.000000 4.905907 4.162554 2.638612 4.968705 4.943829 2.155294 6.444138 5.130234 1.093177 2.803705 7.074776 7.106861 4.219171 3.749777 4.408230 3.471407 4.175653 3.705669 3.060138 6.775211 5.580650 6.024964 1.775121 0.000000 4.897458 4.669086 3.363338 5.129796 5.820876 2.144993 6.548193 5.501437 1.093758 2.799120 6.800153 7.431125 4.736067 4.767599 4.543002 4.617958 4.386895 4.424873 2.508677 6.955573 6.199563 6.202080 1.774442 1.775341 0.000000 5.459771 4.529552 3.376106 4.215829 5.727883 2.147053 5.512742 6.625811 2.811634 1.093827 5.627524 6.048845 6.324961 6.262462 6.555285 6.434951 6.721144 6.662060 2.501693 6.277625 7.088341 7.435863 3.800694 3.177150 2.620783 0.000000 4.826052 3.434260 2.672100 2.799927 4.502220 2.160818 4.014052 6.118423 3.486391 1.091844 4.353576 4.339922 6.139760 6.035524 6.715180 6.518696 7.153274 7.061863 2.481445 4.863489 6.355980 6.992498 4.305834 3.792439 3.797236 1.774281 0.000000 5.487918 4.029430 2.666697 4.048752 4.858043 2.157087 5.422786 6.336124 2.792856 1.093643 5.989358 5.680849 5.953559 5.528546 6.463017 5.659932 6.576921 6.194674 3.062801 6.110822 6.571861 7.304571 3.790373 2.605499 3.140863 1.775410 1.778428 0.000000 4.850825 4.676832 5.811938 3.362900 5.342443 6.052024 2.146732 6.512194 7.447717 6.215793 1.093440 2.806120 7.617753 8.184146 8.352687 9.345883 9.493365 9.948188 5.392817 2.507100 6.523554 6.816255 7.568943 8.149808 7.885870 6.681922 5.371664 7.025883 0.000000 3.501610 3.765279 4.746587 2.651378 4.807374 4.762718 2.161378 5.317082 6.033218 5.188527 1.092504 3.486963 6.297309 7.002478 6.853208 8.091854 7.962558 8.526697 3.932343 2.479565 5.581708 5.598541 6.067961 6.858606 6.400962 5.569691 4.566038 6.120329 1.773472 0.000000 4.721639 4.191805 4.894917 2.642281 5.162961 4.837961 2.155596 6.508657 6.288450 4.725824 1.093721 2.794447 7.323092 7.764037 7.969412 8.750224 8.932775 9.292934 4.231334 3.062253 6.658552 6.994093 6.615427 6.974053 6.606044 5.076734 3.835192 5.578395 1.775229 1.777497 0.000000 5.564526 4.488423 5.634096 3.378201 4.494770 6.345525 2.147453 6.832901 7.787643 6.301748 2.811445 1.093749 7.863146 8.019940 8.921270 9.178946 9.975973 10.094361 6.111541 2.502549 6.466590 7.393329 8.016732 8.178043 8.454205 7.056059 5.364677 6.758869 2.630401 3.805622 3.166594 0.000000 4.948827 3.368513 4.373824 2.674564 3.081967 5.340401 2.160315 5.949810 6.689991 5.337615 3.484934 1.092092 6.779590 6.688829 7.945142 7.774578 8.878702 8.804643 5.375719 2.481878 5.485246 6.703259 6.940921 6.903433 7.484243 6.261237 4.531974 5.587687 3.803362 4.306630 3.784939 1.774045 0.000000 5.453904 3.994876 4.696281 2.667416 4.305989 5.204027 2.156774 6.838876 6.692241 4.841393 2.789539 1.093691 7.588946 7.608070 8.569482 8.589036 9.451328 9.461656 5.112117 3.063180 6.617579 7.563373 7.128130 7.017129 7.274838 5.556518 3.827186 5.248326 3.149791 3.785847 2.593345 1.776048 1.778273 0.000000 3.816409 3.350754 3.252062 4.940946 2.919645 4.383900 5.919594 2.717858 4.259795 5.527464 7.067247 6.551556 2.151498 1.084427 3.395024 2.151789 3.871321 3.398801 4.843148 5.594967 2.444712 3.673652 3.740446 4.109799 5.312104 6.403549 5.899469 5.453560 7.881258 6.898394 7.537135 7.400375 5.968628 7.054914 0.000000 3.499432 5.021903 5.018883 6.148012 5.676862 5.059960 7.022129 2.719697 4.524897 6.566269 7.394533 8.316092 2.153391 3.395602 1.085636 3.870697 2.151134 3.399683 4.757143 6.652245 3.735151 2.521883 3.461263 5.146629 4.954035 6.909476 7.090273 7.052083 8.190958 6.627799 7.911428 9.052732 8.267694 8.802135 4.291724 0.000000 5.711235 5.257177 4.435462 6.727413 5.118176 5.061157 7.949826 4.665953 4.237843 6.040308 8.983649 8.539544 3.403989 2.149182 3.869659 1.084609 3.397848 2.153542 5.770415 7.814982 4.734850 5.467875 3.801495 3.653825 5.076265 6.703930 6.753287 5.690834 9.913637 8.763484 9.259959 9.494644 7.968348 8.831098 2.473279 4.955288 0.000000 5.505606 6.454604 5.858171 7.660273 7.066740 5.658985 8.803900 4.667994 4.505989 7.005904 9.245118 9.960602 3.406101 3.871610 2.149474 3.397373 1.084704 2.155174 5.699980 8.605769 5.514623 4.770981 3.528381 4.792693 4.701353 7.190781 7.817632 7.239972 10.163328 8.553413 9.568985 10.834805 9.812475 10.283629 4.956019 2.474208 4.296431 0.000000 6.369459 6.551244 5.618767 7.903099 6.854476 5.658666 9.194142 5.390285 4.361023 6.762870 9.928134 10.058440 3.889016 3.400455 3.399424 2.154178 2.155374 1.084576 6.150596 9.086752 5.893430 5.884509 3.697814 4.044577 4.761558 7.089573 7.665912 6.610416 10.908312 9.469981 10.158986 11.026699 9.691590 10.298692 4.295101 4.295512 2.483731 2.484247 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:.2933,-1.3839,-1.0361;1.0384,-.1958,.5472;.234,1.1777,.6136;2.4638,.2658,-.016;1.0193,-.8885,1.8671;.1019,2.1175,-.524;3.629,-.6483,-.0811;-1.1662,-2.1956,-.1902;-1.3742,2.4325,-.655;.9726,3.3228,-.2248;4.2358,-.4695,-1.4578;4.5608,-.2869,1.0594;-2.3479,-1.287,-.0111;-2.5759,-.653,1.2146;-3.2299,-1.0503,-1.0726;-3.6641,.2036,1.376;-4.3176,-.1952,-.9123;-4.5366,.4361,.3138;.4588,1.6085,-1.4232;3.2618,-1.671,.0406;-.8073,-2.5979,.7561;-1.3975,-3.028,-.8566;-1.9477,1.5289,-.8661;-1.7518,2.8805,.2679;-1.526,3.142,-1.4735;.8978,4.0422,-1.0453;2.0183,3.0283,-.1156;.6436,3.8115,.6966;5.1081,-1.1204,-1.5636;3.5158,-.7269,-2.2381;4.5559,.5664,-1.6016;5.437,-.9412,1.04;4.0595,-.4072,2.0221;4.8976,.7492,.9626;-1.8945,-.8246,2.0406;-3.0591,-1.5361,-2.0283;-3.8266,.6919,2.3308;-4.994,-.0208,-1.7421;-5.3816,1.1045,.4384; 0.6202922 0.2268554 0.2004224 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= 1.85D-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 -1473.66755921283 -1473.66755921 1 1.469334913702e+03 -6.963183012424e+03 2.274012321017e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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 5.1237 241.98 0.0162 0.000 76 78 0.46693 77 78 -0.32605 77 79 0.36235 -1473.47926516 2 Singlet-A 5.1682 239.90 0.0453 0.000 75 78 0.34292 76 78 0.19850 77 78 0.45840 77 79 0.28677 77 80 0.12690 3 Singlet-A 5.6034 221.27 0.2010 0.000 75 78 0.42147 75 80 0.17801 76 78 -0.15794 76 79 0.22999 77 78 -0.37432 77 80 0.21711 4 Singlet-A 5.6649 218.87 0.0029 0.000 75 78 -0.33845 75 80 0.19357 77 80 0.55970 5 Singlet-A 5.8339 212.52 0.0721 0.000 75 79 0.45787 76 78 -0.24439 76 79 -0.20510 77 79 0.41858 6 Singlet-A 6.0384 205.33 0.0044 0.000 75 78 0.10434 75 79 0.15740 75 80 -0.38129 76 79 0.13574 76 80 0.45100 77 80 0.26274 7 Singlet-A 6.1352 202.09 0.0453 0.000 75 79 0.20349 75 80 0.41146 76 78 0.21090 76 79 -0.16457 76 80 0.37833 77 79 -0.12788 77 80 -0.11333 8 Singlet-A 6.2526 198.29 0.2577 0.000 75 79 -0.27991 76 79 -0.34172 76 80 0.11459 77 80 0.12425 77 81 0.46387 77 85 -0.12258 9 Singlet-A 6.3195 196.19 0.2242 0.000 75 78 -0.19436 75 79 -0.25227 75 80 0.19464 76 78 -0.26727 76 79 0.24112 76 80 0.30730 76 82 0.14470 77 79 0.25152 10 Singlet-A 6.3945 193.89 0.0139 0.000 75 80 0.13125 75 82 -0.12112 76 79 -0.10065 77 81 -0.13357 77 82 0.62599 77 84 -0.15193 PT27264.600S 2022-12-14T22:02:34.000 -88.85843 -77.19010 -19.15750 -19.15540 -19.09847 -10.24045 -10.23805 -10.21155 -10.18859 -10.17638 -10.17584 -10.17515 -10.17467 -10.17414 -10.16021 -10.15831 -10.15742 -10.15516 -7.94521 -6.67154 -5.90868 -5.90539 -5.89929 -4.83403 -4.83321 -4.83203 -1.08736 -1.03817 -0.98208 -0.86607 -0.80637 -0.79579 -0.78614 -0.74979 -0.74360 -0.69424 -0.69200 -0.67075 -0.63052 -0.61024 -0.60426 -0.58782 -0.55963 -0.53465 -0.51636 -0.48742 -0.47047 -0.46602 -0.46048 -0.45717 -0.45018 -0.43816 -0.42539 -0.42372 -0.41934 -0.41315 -0.40615 -0.39748 -0.39146 -0.38998 -0.38710 -0.38437 -0.37361 -0.36702 -0.36170 -0.35368 -0.35015 -0.34260 -0.34201 -0.33392 -0.32783 -0.31621 -0.30733 -0.30230 -0.26551 -0.25909 -0.24892 -0.03112 -0.01839 -0.00940 0.00817 0.01283 0.02045 0.02257 0.02640 0.03318 0.03611 0.03680 0.04625 0.04853 0.05015 0.05064 0.05726 0.06001 0.06414 0.06663 0.07083 0.07281 0.07690 0.07956 0.08115 0.08550 0.09046 0.09556 0.09667 0.09966 0.10491 0.10804 0.11132 0.11265 0.11622 0.11961 0.12319 0.12693 0.12947 0.13245 0.13938 0.14038 0.14143 0.14618 0.15115 0.15331 0.15681 0.16030 0.16707 0.17070 0.17169 0.17325 0.17747 0.18212 0.18348 0.18599 0.18866 0.18988 0.19309 0.19621 0.20169 0.20415 0.20580 0.20952 0.21362 0.21698 0.21912 0.22416 0.22702 0.22816 0.23083 0.23464 0.23780 0.24019 0.24402 0.24617 0.24972 0.25214 0.25396 0.25528 0.25752 0.26426 0.26575 0.26706 0.26849 0.27451 0.27906 0.28059 0.28829 0.29222 0.29639 0.30211 0.30411 0.30941 0.31483 0.31802 0.32503 0.32782 0.33273 0.33586 0.34187 0.34551 0.34876 0.35309 0.35599 0.36532 0.37119 0.37411 0.38616 0.39339 0.40039 0.40302 0.40673 0.41371 0.41808 0.42617 0.43926 0.44101 0.44746 0.45734 0.46425 0.48341 0.49203 0.50033 0.50801 0.51369 0.52169 0.52786 0.53578 0.53835 0.54447 0.55004 0.55587 0.55785 0.56794 0.57116 0.57586 0.58153 0.58492 0.59295 0.60374 0.61201 0.62442 0.62811 0.63150 0.63635 0.64778 0.65479 0.65525 0.66277 0.66932 0.67471 0.67728 0.68178 0.68633 0.69436 0.69838 0.70060 0.70612 0.70721 0.71120 0.71733 0.72153 0.72665 0.73351 0.73798 0.74505 0.75170 0.75512 0.75874 0.76119 0.76484 0.77451 0.78154 0.78810 0.78913 0.80061 0.81537 0.82312 0.83631 0.84597 0.85019 0.85917 0.86373 0.87352 0.87987 0.88880 0.90764 0.91545 0.92748 0.93106 0.93944 0.95857 0.97271 0.98125 0.98382 1.01036 1.01635 1.02532 1.02880 1.03415 1.04070 1.05418 1.07240 1.07627 1.09524 1.10200 1.10418 1.12149 1.12735 1.13851 1.14672 1.15850 1.17150 1.17660 1.19519 1.20093 1.21308 1.22329 1.22819 1.25084 1.25669 1.27295 1.29105 1.31179 1.32436 1.35120 1.39528 1.42039 1.42678 1.43813 1.45450 1.46119 1.46501 1.47254 1.47884 1.48026 1.48977 1.49528 1.50362 1.51394 1.52776 1.53073 1.55146 1.55454 1.55826 1.56365 1.57117 1.57323 1.58546 1.59003 1.59326 1.60137 1.62007 1.62783 1.63036 1.63508 1.63895 1.64521 1.65856 1.66217 1.67329 1.67685 1.67919 1.69115 1.70172 1.71539 1.72064 1.72572 1.72938 1.75382 1.75994 1.77032 1.78157 1.78258 1.78553 1.79221 1.80084 1.80552 1.81468 1.83936 1.84474 1.85379 1.86717 1.88119 1.88830 1.89863 1.90544 1.92532 1.93435 1.93993 1.94778 1.95788 1.96141 1.96285 1.96452 1.97479 1.99216 2.00226 2.01873 2.02962 2.04874 2.06446 2.06762 2.08742 2.08975 2.09783 2.11241 2.11994 2.14627 2.17543 2.18882 2.19280 2.20203 2.23855 2.26510 2.28029 2.29567 2.31876 2.33194 2.35116 2.36116 2.36719 2.38485 2.38969 2.39491 2.42000 2.43304 2.45133 2.48048 2.48525 2.50130 2.51877 2.52073 2.52968 2.53290 2.53905 2.54829 2.55289 2.56833 2.57812 2.58953 2.60014 2.60347 2.61756 2.62169 2.64034 2.64395 2.67182 2.67281 2.68443 2.69268 2.70720 2.70967 2.71884 2.72555 2.74236 2.75948 2.77170 2.77565 2.78214 2.80480 2.80589 2.81548 2.82617 2.84861 2.84991 2.86012 2.86648 2.87624 2.88037 2.89195 2.89803 2.92080 2.92468 2.93334 2.94150 2.94802 2.95731 2.95940 2.96947 2.97236 2.99399 3.01917 3.02611 3.06722 3.08135 3.09442 3.11124 3.11716 3.16243 3.17383 3.18022 3.18396 3.25730 3.28093 3.36038 3.39441 3.41819 3.43015 3.47994 3.52128 3.55478 3.58784 3.63451 3.70044 3.77943 3.78484 3.79114 3.79999 3.81379 3.84479 3.85811 3.85893 3.86533 3.94530 3.95896 3.99537 4.03724 4.13704 4.15071 4.15884 4.17018 4.29305 4.30007 4.31133 4.84553 5.07776 5.09232 5.12078 5.14446 5.15241 5.19808 5.24537 5.48270 5.51428 7.32613 7.99690 13.98643 14.03479 14.10820 17.38743 17.48902 17.51701 23.64044 23.80430 23.81465 23.87237 23.96251 23.97038 23.97744 23.97992 23.98270 23.99862 24.07417 24.09827 24.19388 49.92422 49.93777 49.94797 163.44468 189.19434 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 0.096776 -0.070863 0.036733 -0.110153 -0.246073 0.112229 -0.055117 -1.026359 -0.625538 -0.469064 -0.501885 -0.519242 1.523683 -0.479582 -0.847621 -0.249602 -0.158494 -0.161167 0.208322 0.216884 0.267524 0.243319 0.187713 0.168090 0.162588 0.163850 0.167125 0.167139 0.167847 0.163708 0.167287 0.165458 0.167315 0.166943 0.171570 0.154868 0.159088 0.157836 0.156863 -0.00000 0.2426 1.1254 -4.7204 4.8587 -105.4880 -116.4480 -129.8869 -3.8025 -2.0501 2.9699 11.7863 0.8263 -12.6126 -3.8025 -2.0501 2.9699 78.0261 11.3584 -13.8074 6.7375 9.3098 -14.3744 -13.6466 10.8477 -11.9966 -6.5025 -5128.9997 -1624.6119 -883.3613 -232.7130 53.6172 8.7501 -4.2673 -11.0530 24.9516 -1210.2022 -1030.5499 -419.3860 41.6014 5.2623 6.4766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum iprobenfos CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6675592 RMSD=6.049e-09 PG=C01 [X(C13H21O3P1S1)] 0 -0.4221587538 -0.136180034 -1.664678169 0 0.27315791 -1.2030509998 0.0241242009 0 0.7903512032 -0.180439613 1.1308597607 0 1.6360620375 -1.8447646881 -0.5167809517 0 -0.7403352177 -2.1362517663 0.593452705 0 1.8289806567 0.8480479252 0.8892620435 0 1.6594600065 -2.9996092949 -1.4459547158 0 -2.1662902296 0.2644278667 -1.1155133094 0 1.2651112447 2.1591893143 1.3972419781 0 3.092439837 0.3967441976 1.5966781099 0 2.655250945 -2.6525553199 -2.5338337643 0 2.0253767809 -4.2307334654 -0.6397008698 0 -2.2461431479 1.367441534 -0.1001060352 0 -2.3758997787 1.0709405657 1.2606213554 0 -2.1771090406 2.7077031647 -0.4995943652 0 -2.4335719177 2.0949639872 2.2050986187 0 -2.2351899811 3.7315051051 0.4430133955 0 -2.3619175977 3.4270107259 1.7998071871 0 2.0005608149 0.9052336 -0.1888304526 0 0.6580984823 -3.1101193519 -1.8708927268 0 -2.611450731 -0.6619141917 -0.7549449286 0 -2.6542983323 0.5437707747 -2.0505209528 0 0.3582206592 2.4290545542 0.8544490671 0 1.0283096186 2.0853846572 2.4619083705 0 2.0042555047 2.9535542486 1.2595572863 0 3.8835988488 1.1360516922 1.4419233064 0 3.4337245318 -0.5639361042 1.2058556483 0 2.9136754079 0.29926716 2.6711999118 0 2.7186571858 -3.4749242958 -3.251677814 0 2.3504127792 -1.7498188737 -3.0683482893 0 3.6476791167 -2.48930515 -2.1041106251 0 2.0558706473 -5.1048525983 -1.2964144923 0 1.2884679321 -4.4126134021 0.1455059743 0 3.0097289755 -4.1062767079 -0.1795683729 0 -2.4232059453 0.0358456514 1.5805019566 0 -2.0736573749 2.9470341534 -1.5534562891 0 -2.5301332766 1.8506807567 3.257418678 0 -2.1815777784 4.765775194 0.1205331819 0 -2.4040992828 4.2235798741 2.5346560622 Gaussian 16 14-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:-.4222,-.1362,-1.6647;.2732,-1.2031,.0241;.7904,-.1804,1.1309;1.6361,-1.8448,-.5168;-.7403,-2.1363,.5935;1.829,.848,.8893;1.6595,-2.9996,-1.446;-2.1663,.2644,-1.1155;1.2651,2.1592,1.3972;3.0924,.3967,1.5967;2.6553,-2.6526,-2.5338;2.0254,-4.2307,-.6397;-2.2461,1.3674,-.1001;-2.3759,1.0709,1.2606;-2.1771,2.7077,-.4996;-2.4336,2.095,2.2051;-2.2352,3.7315,.443;-2.3619,3.427,1.7998;2.0006,.9052,-.1888;.6581,-3.1101,-1.8709;-2.6115,-.6619,-.7549;-2.6543,.5438,-2.0505;.3582,2.4291,.8544;1.0283,2.0854,2.4619;2.0043,2.9536,1.2596;3.8836,1.1361,1.4419;3.4337,-.5639,1.2059;2.9137,.2993,2.6712;2.7187,-3.4749,-3.2517;2.3504,-1.7498,-3.0683;3.6477,-2.4893,-2.1041;2.0559,-5.1049,-1.2964;1.2885,-4.4126,.1455;3.0097,-4.1063,-.1796;-2.4232,.0358,1.5805;-2.0737,2.947,-1.5535;-2.5301,1.8507,3.2574;-2.1816,4.7658,.1205;-2.4041,4.2236,2.5347; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF1 #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 CONF18 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 1746.2148567816 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 -0.0450796742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.115120 0.000000 3.047486 1.593137 0.000000 2.910877 1.600588 2.489965 0.000000 3.033262 1.490693 2.541064 2.639100 0.000000 3.543860 2.715889 1.481522 3.043914 3.949042 0.000000 3.546858 2.703810 3.917019 1.482423 3.265515 4.504047 0.000000 1.871914 3.066460 3.739763 4.389198 3.273710 4.507985 5.039791 0.000000 4.182219 3.764848 2.402128 4.453396 4.808192 1.514953 5.903599 4.656026 0.000000 4.824195 3.602863 2.418624 3.407654 4.702414 1.516721 4.779776 5.918423 2.546589 0.000000 4.069155 3.783990 4.797831 2.399953 4.645051 4.965333 1.515100 5.810997 6.367003 5.152717 0.000000 4.879178 3.560589 4.589668 2.420645 3.681940 5.307572 1.516446 6.164653 6.749685 5.249149 2.544627 0.000000 2.834728 3.601353 3.623743 5.056026 3.876125 4.225548 6.011337 1.501355 3.898439 5.685226 6.790219 7.062337 0.000000 3.719089 3.703710 3.407042 5.268428 3.661457 4.227128 6.338695 2.518018 3.802619 5.519983 7.319480 7.147741 1.398688 0.000000 3.539060 4.644576 4.450345 5.938479 5.169426 4.629902 6.941778 2.519736 3.968342 6.123972 7.498147 8.113102 1.400235 2.411819 0.000000 4.898873 4.791653 4.089637 6.284267 4.834009 4.632017 7.485838 3.801153 3.786425 5.812997 8.419771 8.245578 2.424539 1.394269 2.785065 0.000000 4.763238 5.551317 4.993029 6.855843 6.057045 5.003094 8.002775 3.801891 3.954091 6.390244 8.575212 9.095160 2.425674 2.786913 1.392858 2.412999 0.000000 5.334946 5.615527 4.837147 7.010138 5.919013 5.004375 8.246690 4.305728 3.863259 6.242899 8.995196 9.156451 2.804443 2.417020 2.416362 1.394182 1.396304 0.000000 3.021959 2.733886 2.094010 2.793367 4.168346 1.093158 4.116371 4.316482 2.151492 2.153788 4.311093 5.155779 4.272704 4.613218 4.560526 5.177633 5.131142 5.417126 0.000000 3.170772 2.715912 4.196550 2.095508 2.996170 4.965532 1.093394 4.464901 6.230151 5.499832 2.153479 2.154312 5.623065 6.040926 6.615582 7.298289 7.780302 8.082611 4.555721 0.000000 2.428376 3.036568 3.919226 4.415566 2.737320 4.969993 4.917621 1.089168 5.255308 6.259813 5.904680 5.852343 2.163457 2.668478 3.407078 4.048935 4.569334 4.827870 4.903783 4.234265 0.000000 2.365091 3.990682 4.744605 5.144381 4.223313 5.369795 5.615118 1.091065 5.464286 6.807986 6.216221 6.832691 2.156187 3.364384 2.704753 4.534889 4.068786 4.819086 5.026357 4.935094 1.770319 0.000000 3.679052 3.726777 2.659436 4.666763 4.702868 2.159613 6.037837 3.865167 1.090826 3.486710 6.525302 7.026000 2.970001 3.079751 2.887728 3.119291 2.931115 3.047748 2.471385 6.180604 4.578557 4.590034 0.000000 4.905907 4.162554 2.638612 4.968705 4.943829 2.155294 6.444138 5.130234 1.093177 2.803705 7.074776 7.106861 4.219171 3.749777 4.408230 3.471407 4.175653 3.705669 3.060138 6.775211 5.580650 6.024964 1.775121 0.000000 4.897458 4.669086 3.363338 5.129796 5.820876 2.144993 6.548193 5.501437 1.093758 2.799120 6.800153 7.431125 4.736067 4.767599 4.543002 4.617958 4.386895 4.424873 2.508677 6.955573 6.199563 6.202080 1.774442 1.775341 0.000000 5.459771 4.529552 3.376106 4.215829 5.727883 2.147053 5.512742 6.625811 2.811634 1.093827 5.627524 6.048845 6.324961 6.262462 6.555285 6.434951 6.721144 6.662060 2.501693 6.277625 7.088341 7.435863 3.800694 3.177150 2.620783 0.000000 4.826052 3.434260 2.672100 2.799927 4.502220 2.160818 4.014052 6.118423 3.486391 1.091844 4.353576 4.339922 6.139760 6.035524 6.715180 6.518696 7.153274 7.061863 2.481445 4.863489 6.355980 6.992498 4.305834 3.792439 3.797236 1.774281 0.000000 5.487918 4.029430 2.666697 4.048752 4.858043 2.157087 5.422786 6.336124 2.792856 1.093643 5.989358 5.680849 5.953559 5.528546 6.463017 5.659932 6.576921 6.194674 3.062801 6.110822 6.571861 7.304571 3.790373 2.605499 3.140863 1.775410 1.778428 0.000000 4.850825 4.676832 5.811938 3.362900 5.342443 6.052024 2.146732 6.512194 7.447717 6.215793 1.093440 2.806120 7.617753 8.184146 8.352687 9.345883 9.493365 9.948188 5.392817 2.507100 6.523554 6.816255 7.568943 8.149808 7.885870 6.681922 5.371664 7.025883 0.000000 3.501610 3.765279 4.746587 2.651378 4.807374 4.762718 2.161378 5.317082 6.033218 5.188527 1.092504 3.486963 6.297309 7.002478 6.853208 8.091854 7.962558 8.526697 3.932343 2.479565 5.581708 5.598541 6.067961 6.858606 6.400962 5.569691 4.566038 6.120329 1.773472 0.000000 4.721639 4.191805 4.894917 2.642281 5.162961 4.837961 2.155596 6.508657 6.288450 4.725824 1.093721 2.794447 7.323092 7.764037 7.969412 8.750224 8.932775 9.292934 4.231334 3.062253 6.658552 6.994093 6.615427 6.974053 6.606044 5.076734 3.835192 5.578395 1.775229 1.777497 0.000000 5.564526 4.488423 5.634096 3.378201 4.494770 6.345525 2.147453 6.832901 7.787643 6.301748 2.811445 1.093749 7.863146 8.019940 8.921270 9.178946 9.975973 10.094361 6.111541 2.502549 6.466590 7.393329 8.016732 8.178043 8.454205 7.056059 5.364677 6.758869 2.630401 3.805622 3.166594 0.000000 4.948827 3.368513 4.373824 2.674564 3.081967 5.340401 2.160315 5.949810 6.689991 5.337615 3.484934 1.092092 6.779590 6.688829 7.945142 7.774578 8.878702 8.804643 5.375719 2.481878 5.485246 6.703259 6.940921 6.903433 7.484243 6.261237 4.531974 5.587687 3.803362 4.306630 3.784939 1.774045 0.000000 5.453904 3.994876 4.696281 2.667416 4.305989 5.204027 2.156774 6.838876 6.692241 4.841393 2.789539 1.093691 7.588946 7.608070 8.569482 8.589036 9.451328 9.461656 5.112117 3.063180 6.617579 7.563373 7.128130 7.017129 7.274838 5.556518 3.827186 5.248326 3.149791 3.785847 2.593345 1.776048 1.778273 0.000000 3.816409 3.350754 3.252062 4.940946 2.919645 4.383900 5.919594 2.717858 4.259795 5.527464 7.067247 6.551556 2.151498 1.084427 3.395024 2.151789 3.871321 3.398801 4.843148 5.594967 2.444712 3.673652 3.740446 4.109799 5.312104 6.403549 5.899469 5.453560 7.881258 6.898394 7.537135 7.400375 5.968628 7.054914 0.000000 3.499432 5.021903 5.018883 6.148012 5.676862 5.059960 7.022129 2.719697 4.524897 6.566269 7.394533 8.316092 2.153391 3.395602 1.085636 3.870697 2.151134 3.399683 4.757143 6.652245 3.735151 2.521883 3.461263 5.146629 4.954035 6.909476 7.090273 7.052083 8.190958 6.627799 7.911428 9.052732 8.267694 8.802135 4.291724 0.000000 5.711235 5.257177 4.435462 6.727413 5.118176 5.061157 7.949826 4.665953 4.237843 6.040308 8.983649 8.539544 3.403989 2.149182 3.869659 1.084609 3.397848 2.153542 5.770415 7.814982 4.734850 5.467875 3.801495 3.653825 5.076265 6.703930 6.753287 5.690834 9.913637 8.763484 9.259959 9.494644 7.968348 8.831098 2.473279 4.955288 0.000000 5.505606 6.454604 5.858171 7.660273 7.066740 5.658985 8.803900 4.667994 4.505989 7.005904 9.245118 9.960602 3.406101 3.871610 2.149474 3.397373 1.084704 2.155174 5.699980 8.605769 5.514623 4.770981 3.528381 4.792693 4.701353 7.190781 7.817632 7.239972 10.163328 8.553413 9.568985 10.834805 9.812475 10.283629 4.956019 2.474208 4.296431 0.000000 6.369459 6.551244 5.618767 7.903099 6.854476 5.658666 9.194142 5.390285 4.361023 6.762870 9.928134 10.058440 3.889016 3.400455 3.399424 2.154178 2.155374 1.084576 6.150596 9.086752 5.893430 5.884509 3.697814 4.044577 4.761558 7.089573 7.665912 6.610416 10.908312 9.469981 10.158986 11.026699 9.691590 10.298692 4.295101 4.295512 2.483731 2.484247 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:.2933,-1.3839,-1.0361;1.0384,-.1958,.5472;.234,1.1777,.6136;2.4638,.2658,-.016;1.0193,-.8885,1.8671;.1019,2.1175,-.524;3.629,-.6483,-.0811;-1.1662,-2.1956,-.1902;-1.3742,2.4325,-.655;.9726,3.3228,-.2248;4.2358,-.4695,-1.4578;4.5608,-.2869,1.0594;-2.3479,-1.287,-.0111;-2.5759,-.653,1.2146;-3.2299,-1.0503,-1.0726;-3.6641,.2036,1.376;-4.3176,-.1952,-.9123;-4.5366,.4361,.3138;.4588,1.6085,-1.4232;3.2618,-1.671,.0406;-.8073,-2.5979,.7561;-1.3975,-3.028,-.8566;-1.9477,1.5289,-.8661;-1.7518,2.8805,.2679;-1.526,3.142,-1.4735;.8978,4.0422,-1.0453;2.0183,3.0283,-.1156;.6436,3.8115,.6966;5.1081,-1.1204,-1.5636;3.5158,-.7269,-2.2381;4.5559,.5664,-1.6016;5.437,-.9412,1.04;4.0595,-.4072,2.0221;4.8976,.7492,.9626;-1.8945,-.8246,2.0406;-3.0591,-1.5361,-2.0283;-3.8266,.6919,2.3308;-4.994,-.0208,-1.7421;-5.3816,1.1045,.4384; 0.6202922 0.2268554 0.2004224 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= 1.18D-06 NBF= 907 NBsUse= 907 1.00D-06 EigRej= -1.00D+00 NBFU= 907 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= 1001 1001 1001 1001 1001 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.67318294677 -1473.75460502301 -0.081422076239 -1473.75349305542 0.001111967586 -1473.75627599261 -0.002782937187 -1473.75631383206 -0.000037839447 -1473.75632471303 -0.000010880968 -1473.75632546506 -0.000000752036 -1473.75632554284 -0.000000077778 -1473.75632555158 -0.000000008742 -1473.75632555195 -0.000000000369 -1473.75632555212 -0.000000000168 -1473.75632555212 -0.000000000005 -1473.75632555 12 1.469038691003e+03 -6.963529265102e+03 2.274566030054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244638440 LenY= 4243607200 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. PT24750.600S 2022-12-14T22:19:49.000 -88.85607 -77.17301 -19.15591 -19.15357 -19.09493 -10.23807 -10.23603 -10.20890 -10.18711 -10.17483 -10.17432 -10.17364 -10.17318 -10.17258 -10.15868 -10.15672 -10.15608 -10.15374 -7.94193 -6.65051 -5.90496 -5.90207 -5.89690 -4.81344 -4.81284 -4.81098 -1.07934 -1.03252 -0.97336 -0.86405 -0.80293 -0.79325 -0.78421 -0.74824 -0.74026 -0.69342 -0.69138 -0.66695 -0.62630 -0.60881 -0.60150 -0.58602 -0.55733 -0.53127 -0.51473 -0.48387 -0.46816 -0.46386 -0.45922 -0.45536 -0.44850 -0.43696 -0.42389 -0.42227 -0.41667 -0.41145 -0.40488 -0.39601 -0.39094 -0.38950 -0.38615 -0.38334 -0.37229 -0.36640 -0.36083 -0.35235 -0.34914 -0.34127 -0.34068 -0.33288 -0.32608 -0.31545 -0.30619 -0.30072 -0.26477 -0.25870 -0.24823 -0.03132 -0.01868 -0.00892 0.00692 0.01153 0.01916 0.02204 0.02567 0.03155 0.03441 0.03514 0.04434 0.04725 0.04935 0.04939 0.05513 0.05810 0.06264 0.06380 0.06874 0.07156 0.07522 0.07835 0.07960 0.08353 0.08926 0.09282 0.09461 0.09775 0.10283 0.10527 0.10880 0.11031 0.11285 0.11678 0.12097 0.12504 0.12657 0.12965 0.13713 0.13732 0.13880 0.14362 0.14612 0.14987 0.15382 0.15603 0.16207 0.16677 0.16746 0.16806 0.17508 0.17583 0.17927 0.18172 0.18338 0.18570 0.18758 0.19206 0.19350 0.19745 0.19851 0.20326 0.20422 0.20914 0.21266 0.21823 0.21902 0.21988 0.22297 0.22606 0.22998 0.23377 0.23614 0.23903 0.23990 0.24203 0.24559 0.24665 0.24935 0.25493 0.25603 0.25879 0.26124 0.26533 0.26893 0.27379 0.27553 0.27875 0.28230 0.28528 0.29062 0.29312 0.29853 0.30048 0.30503 0.30554 0.30969 0.31466 0.32033 0.32133 0.32601 0.33021 0.33307 0.33549 0.33666 0.33980 0.34580 0.34705 0.35093 0.35545 0.36112 0.36453 0.36874 0.37565 0.38489 0.38836 0.39178 0.39368 0.39737 0.40332 0.40728 0.40980 0.41260 0.42143 0.42339 0.42781 0.42922 0.43814 0.44148 0.44434 0.45179 0.45363 0.45831 0.46423 0.46468 0.47209 0.47774 0.48672 0.48814 0.49276 0.49359 0.49876 0.50219 0.50399 0.51022 0.51370 0.52086 0.52227 0.52801 0.53077 0.53812 0.54419 0.55024 0.55134 0.55450 0.55762 0.56181 0.56857 0.57037 0.57568 0.57848 0.58485 0.58903 0.59208 0.59830 0.60193 0.60626 0.60757 0.60818 0.61266 0.61333 0.62085 0.62245 0.62398 0.62942 0.63298 0.63412 0.64197 0.64360 0.65550 0.65627 0.65920 0.66179 0.67026 0.67772 0.67865 0.68492 0.69146 0.69278 0.69760 0.70494 0.70667 0.70947 0.71437 0.72059 0.72713 0.72986 0.73531 0.74169 0.74441 0.74795 0.75167 0.75736 0.76347 0.76875 0.77319 0.78282 0.78544 0.79573 0.80437 0.80780 0.81557 0.82167 0.82639 0.83038 0.83706 0.84747 0.84908 0.85133 0.86595 0.86957 0.87295 0.87720 0.88192 0.88944 0.89781 0.91026 0.91619 0.91807 0.92734 0.93382 0.94008 0.94577 0.95271 0.96226 0.96443 0.96987 0.97383 0.98148 0.98791 0.99693 1.00003 1.00970 1.01498 1.01844 1.02913 1.03785 1.04137 1.04983 1.05313 1.05920 1.06289 1.07124 1.07425 1.08138 1.08447 1.09343 1.09667 1.10389 1.10694 1.11614 1.12087 1.12311 1.12933 1.13480 1.14125 1.14650 1.15043 1.15153 1.15912 1.16282 1.16937 1.17308 1.17347 1.17680 1.18310 1.18807 1.19232 1.19607 1.19755 1.20725 1.20909 1.21800 1.22088 1.22900 1.23299 1.23567 1.23967 1.24423 1.25073 1.25665 1.25721 1.26206 1.26605 1.27302 1.27438 1.28104 1.28229 1.28905 1.29759 1.30161 1.30708 1.30864 1.31274 1.31853 1.32469 1.32978 1.33053 1.33889 1.34353 1.34852 1.35573 1.36262 1.36558 1.37072 1.37517 1.38239 1.38705 1.39051 1.39362 1.39922 1.40439 1.40943 1.41497 1.42154 1.42340 1.42619 1.43392 1.43898 1.44098 1.44758 1.45157 1.45305 1.45953 1.47348 1.47729 1.48195 1.49216 1.50067 1.50355 1.50889 1.51325 1.51857 1.52749 1.52995 1.53313 1.53664 1.54193 1.54761 1.55939 1.56841 1.57885 1.58528 1.59319 1.59519 1.60389 1.60761 1.61851 1.63094 1.64119 1.64455 1.64861 1.66928 1.67657 1.67998 1.69123 1.70604 1.71642 1.72326 1.73165 1.74429 1.76064 1.76527 1.76860 1.78041 1.79051 1.79668 1.80176 1.81534 1.83616 1.83892 1.85715 1.86829 1.87809 1.88269 1.89513 1.90567 1.92160 1.93160 1.94069 1.94753 1.95946 1.96532 1.97468 1.98841 1.98929 1.99487 2.00273 2.00848 2.01217 2.03288 2.03686 2.05112 2.05391 2.05741 2.06774 2.07236 2.08083 2.08852 2.09896 2.10345 2.11141 2.11970 2.12891 2.14380 2.15460 2.16459 2.16828 2.17462 2.18144 2.19960 2.22236 2.22633 2.24066 2.25314 2.26847 2.27834 2.29458 2.29753 2.31033 2.32283 2.32955 2.34672 2.35809 2.36429 2.38352 2.38771 2.40140 2.41352 2.42886 2.43467 2.46160 2.48168 2.48408 2.50676 2.51382 2.53910 2.55213 2.56181 2.57723 2.58714 2.63437 2.68095 2.68933 2.71570 2.72956 2.76723 2.77997 2.78744 2.78975 2.79302 2.80349 2.80886 2.81318 2.81627 2.82279 2.83144 2.84382 2.85322 2.86606 2.87624 2.88145 2.89111 2.89568 2.90405 2.91532 2.93567 2.94551 2.94847 2.95466 2.95754 2.96035 2.96489 2.98867 2.99413 3.00996 3.01659 3.02835 3.04148 3.04445 3.05556 3.06219 3.08060 3.08807 3.09327 3.10496 3.10658 3.11611 3.12600 3.13550 3.13925 3.14975 3.16000 3.16391 3.17214 3.18895 3.19153 3.20443 3.22008 3.22406 3.23526 3.23705 3.23911 3.26030 3.26480 3.27110 3.28371 3.28566 3.29105 3.29799 3.30316 3.31381 3.33005 3.33591 3.34930 3.35806 3.36422 3.37316 3.38869 3.39298 3.39924 3.40398 3.41131 3.41347 3.42861 3.44128 3.45334 3.46470 3.47065 3.49377 3.51085 3.54307 3.54631 3.55621 3.56638 3.57543 3.58316 3.58993 3.59613 3.60658 3.60984 3.63814 3.64260 3.65068 3.66244 3.66705 3.68090 3.68756 3.69317 3.70167 3.71300 3.72048 3.72959 3.73051 3.74083 3.75334 3.77001 3.78968 3.80162 3.80543 3.81579 3.82696 3.83864 3.85885 3.87889 3.88888 3.89066 3.90124 3.91513 3.92215 3.92848 3.94430 3.97869 3.98346 3.98958 4.01807 4.05698 4.10960 4.12800 4.14154 4.17307 4.18141 4.18920 4.19170 4.20824 4.21800 4.23098 4.24798 4.27865 4.28757 4.29456 4.30528 4.30585 4.30699 4.31714 4.32873 4.33423 4.33991 4.34069 4.34457 4.34599 4.35008 4.35601 4.36829 4.38439 4.38506 4.39274 4.40218 4.40465 4.41322 4.42915 4.43871 4.45459 4.46859 4.48090 4.49533 4.50547 4.51502 4.53188 4.53392 4.54196 4.54898 4.55297 4.55570 4.56418 4.56630 4.57306 4.58178 4.59111 4.59989 4.60662 4.61667 4.62122 4.62408 4.64648 4.68536 4.69342 4.71802 4.71964 4.73168 4.74602 4.76125 4.77993 4.78569 4.79404 4.81558 4.82819 4.83677 4.86317 4.87968 4.88882 4.89846 4.91198 4.94999 4.99525 5.00706 5.07763 5.08262 5.09964 5.12090 5.17373 5.19131 5.21313 5.21962 5.23283 5.25704 5.26544 5.27567 5.30806 5.32008 5.33041 5.37243 5.41916 5.42306 5.42759 5.45657 5.48386 5.50249 5.51157 5.52337 5.56848 5.57229 5.61428 5.63733 5.68161 5.69313 5.71622 5.76438 5.76919 5.77970 5.78222 5.78842 5.79267 5.79980 5.80898 5.81677 5.82461 5.83334 5.83565 5.89193 5.90578 5.91033 5.95291 5.96242 6.00451 6.01113 6.03144 6.23461 6.27920 6.29942 6.39368 6.53296 6.63992 7.11942 7.12091 7.15586 7.16706 7.17031 7.18651 7.20010 7.20866 7.25159 7.26118 7.28733 7.29593 7.30049 7.30954 7.31694 7.32466 7.33249 7.35014 7.36821 7.38001 7.45039 7.45542 7.47433 7.50171 7.51031 7.51853 7.52217 7.52751 7.56733 7.64168 7.64535 7.69458 7.70684 7.73746 7.77390 7.78916 7.81087 7.87088 7.90661 7.90876 7.91634 7.93500 7.96261 7.97292 7.97484 7.99353 8.01019 8.10458 8.12374 8.13936 8.16631 8.17616 8.24027 8.29656 8.32657 8.33280 8.33931 8.35420 8.42322 8.45826 8.48346 8.50054 8.50406 8.52981 8.54134 8.64349 9.38940 14.18903 14.25755 14.28749 14.40641 14.40648 14.43492 14.45504 14.46064 14.48128 14.51603 14.53422 14.56882 14.59314 14.73952 14.84603 14.91776 14.92582 15.12639 17.57656 17.79503 17.95258 23.95883 24.22021 24.22913 24.38048 24.42740 24.44306 24.55466 24.56349 24.95146 24.98975 25.37020 25.40784 25.79497 50.15554 50.21219 50.23140 164.48024 189.46551 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 -0.559549 0.943702 -0.422826 -0.332064 -0.566610 0.288144 0.194628 -0.595273 -0.658511 -0.509613 -0.545939 -0.468041 1.804615 -0.535391 -0.885960 -0.292205 -0.198425 -0.279900 0.187580 0.190450 0.182310 0.180291 0.265415 0.175757 0.167890 0.168811 0.169236 0.170482 0.169061 0.159561 0.170688 0.168392 0.156833 0.170161 0.164466 0.149197 0.152257 0.150365 0.150016 -0.00000 0.2491 1.2204 -4.6450 4.8092 -105.5089 -116.0612 -129.2752 -3.4949 -2.2063 2.9418 11.4395 0.8872 -12.3268 -3.4949 -2.2063 2.9418 78.4541 10.7917 -12.7943 7.0358 9.3309 -14.2258 -12.8496 10.5036 -11.1597 -6.3917 -5137.0538 -1624.5279 -881.6795 -224.2081 51.4473 8.6269 -4.1360 -10.5086 24.0039 -1208.8100 -1031.4488 -418.9393 40.2773 5.3102 6.1738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-12-14T00:00:00.000 0 Single Point iprobenfos CONF18octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7563256 RMSD=2.585e-09 Dipole=1.0948729,1.0839773,-1.098255 Quadrupole=-0.837372,1.4660052,-0.6286332,-5.6092334,0.950794,7.6561141 PG=C01 [X(C13H21O3P1S1)] 0 -0.4221587538 -0.136180034 -1.664678169 0 0.27315791 -1.2030509998 0.0241242009 0 0.7903512032 -0.180439613 1.1308597607 0 1.6360620375 -1.8447646881 -0.5167809517 0 -0.7403352177 -2.1362517663 0.593452705 0 1.8289806567 0.8480479252 0.8892620435 0 1.6594600065 -2.9996092949 -1.4459547158 0 -2.1662902296 0.2644278667 -1.1155133094 0 1.2651112447 2.1591893143 1.3972419781 0 3.092439837 0.3967441976 1.5966781099 0 2.655250945 -2.6525553199 -2.5338337643 0 2.0253767809 -4.2307334654 -0.6397008698 0 -2.2461431479 1.367441534 -0.1001060352 0 -2.3758997787 1.0709405657 1.2606213554 0 -2.1771090406 2.7077031647 -0.4995943652 0 -2.4335719177 2.0949639872 2.2050986187 0 -2.2351899811 3.7315051051 0.4430133955 0 -2.3619175977 3.4270107259 1.7998071871 0 2.0005608149 0.9052336 -0.1888304526 0 0.6580984823 -3.1101193519 -1.8708927268 0 -2.611450731 -0.6619141917 -0.7549449286 0 -2.6542983323 0.5437707747 -2.0505209528 0 0.3582206592 2.4290545542 0.8544490671 0 1.0283096186 2.0853846572 2.4619083705 0 2.0042555047 2.9535542486 1.2595572863 0 3.8835988488 1.1360516922 1.4419233064 0 3.4337245318 -0.5639361042 1.2058556483 0 2.9136754079 0.29926716 2.6711999118 0 2.7186571858 -3.4749242958 -3.251677814 0 2.3504127792 -1.7498188737 -3.0683482893 0 3.6476791167 -2.48930515 -2.1041106251 0 2.0558706473 -5.1048525983 -1.2964144923 0 1.2884679321 -4.4126134021 0.1455059743 0 3.0097289755 -4.1062767079 -0.1795683729 0 -2.4232059453 0.0358456514 1.5805019566 0 -2.0736573749 2.9470341534 -1.5534562891 0 -2.5301332766 1.8506807567 3.257418678 0 -2.1815777784 4.765775194 0.1205331819 0 -2.4040992828 4.2235798741 2.5346560622