Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosphamidon_E CONF125 octanol EM64L-G16RevC.01 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 79 79 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C10H19ClNO5P)] C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 280.53746099999984 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1534,-2.1562,1.1698;2.2148,-.3359,-.8732;.605,-.3904,-.9841;-.4332,.6832,1.8946;2.499,1.187,-1.1865;2.4004,-.5845,.6852;2.9723,-1.2263,-1.7689;-2.0244,1.1822,.3656;-2.1667,2.5434,.8677;-2.9155,.7908,-.7179;-1.1478,.3615,.9542;-3.1295,2.6326,2.0394;-2.4301,1.2402,-2.0838;-1.0667,-1.0418,.4224;-.1599,-1.4194,-.4718;.0886,-2.7764,-1.019;1.8481,2.2674,-.5037;3.6843,-.9405,1.2158;-1.1869,2.9329,1.1431;-2.524,3.1606,.0429;-3.06,-.2877,-.7116;-3.896,1.2231,-.5073;-3.2475,3.6717,2.3492;-4.1171,2.2534,1.7719;-2.769,2.0669,2.8984;-1.4917,.7566,-2.3541;-3.1702,.9814,-2.8419;-2.281,2.3201,-2.1265;.1687,-2.7367,-2.1059;1.02,-3.1967,-.6328;-.7125,-3.4644,-.7621;1.8453,2.1232,.5764;.8267,2.3888,-.8641;2.4147,3.1658,-.7358;4.0386,-1.879,.7908;3.5543,-1.0606,2.2881;4.4197,-.1566,1.0334; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5997612/Gau-1492946.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5997612/" chk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/octanol/CON #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 Phosphamidon_E CONF125 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 0 2 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 -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 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7267 1.6145 1.5806 1.589 1.4727 1.3807 1.2242 1.4343 1.4342 1.4578 1.4565 1.3373 1.5192 1.0898 1.0904 1.5176 1.0882 1.092 1.5029 1.0906 1.0912 1.0899 1.0897 1.0906 1.091 1.3283 1.4841 1.0905 1.0925 1.0868 1.0897 1.0899 1.0872 1.0895 1.0868 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.4313 100.2846 116.7875 108.9143 111.6834 116.2205 123.5073 123.3529 120.4149 116.5773 119.0405 124.303 112.4814 109.4542 107.4572 110.7275 110.0264 106.4653 113.2244 110.0739 107.4251 109.9493 110.0928 105.7818 124.025 119.0529 116.9169 110.0988 111.3556 111.5751 107.6284 107.8421 108.1877 111.5435 109.7755 111.838 107.8624 108.1692 107.4853 114.5511 122.5159 122.7188 114.588 116.8638 128.4942 110.2671 111.3564 111.6069 107.6817 108.2328 107.5416 111.9289 110.5904 106.515 109.8851 108.8012 109.0121 111.1389 106.5769 111.3149 109.183 109.5622 108.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 -163.0626 -51.1739 75.3126 52.0683 -53.1106 177.183 164.9159 -89.1161 38.0498 121.4046 -61.0383 46.8708 -76.0125 165.6697 -60.8024 -179.662 61.6235 92.1299 -144.3383 -29.1122 -84.7744 38.7574 153.9835 82.1903 -154.2988 -39.5786 -101.0862 22.4247 137.1449 -0.7703 178.3854 -177.4185 1.7372 -176.9989 -57.7022 63.2957 60.1817 179.4784 -59.5238 -57.2367 62.0601 -176.9421 64.5015 -176.0015 -56.7885 -59.0779 60.4192 179.6322 -175.2368 -55.7397 63.4732 90.1933 -84.6064 -89.0062 96.194 178.7623 1.547 -6.8483 175.9363 -44.7579 74.7164 -165.0883 132.4037 -108.1221 12.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 544 A 526 A 831 544 1862.0990310144 37 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= 526 RedAO= T EigKep= 1.58D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 20 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00227 0.00393 0.00421 0.00526 0.00759 0.00906 0.01207 0.01223 0.01430 0.01627 0.01964 0.02364 0.02717 0.02950 0.03682 0.03718 0.04452 0.05004 0.05474 0.05600 0.05647 0.05686 0.05764 0.05815 0.07312 0.07576 0.08692 0.09780 0.09914 0.10204 0.10343 0.10709 0.10813 0.12618 0.13062 0.13355 0.13822 0.14149 0.15619 0.15729 0.15955 0.15996 0.15999 0.16001 0.16003 0.16003 0.16028 0.16052 0.16110 0.16237 0.16468 0.16635 0.17065 0.19289 0.21111 0.21774 0.22348 0.23054 0.24348 0.24680 0.24926 0.25029 0.25067 0.25798 0.26719 0.27578 0.30366 0.30956 0.31626 0.32036 0.34040 0.34376 0.34549 0.34590 0.34643 0.34657 0.34719 0.34729 0.34744 0.34763 0.34779 0.34824 0.34828 0.34851 0.34871 0.35026 0.35168 0.35189 0.35204 0.35436 0.36373 0.36578 0.37422 0.40280 0.43571 0.44220 0.47618 0.51279 0.53729 0.56405 0.61720 0.68061 0.86557 0.93090 -4.46152919e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.31836 3.05300 3.00582 3.01349 2.80051 2.64936 2.33779 2.75765 2.75038 2.78259 2.78207 2.54068 2.88580 2.06049 2.06199 2.88565 2.05828 2.06629 2.85570 2.06722 2.06681 2.06458 2.06146 2.06750 2.06602 2.51838 2.80866 2.06682 2.06988 2.05716 2.06033 2.05850 2.05629 2.06159 2.05622 2.06335 1.77132 1.76057 2.03894 1.89857 1.94355 2.02604 2.20025 2.12449 2.11465 2.04320 2.06917 2.16929 1.95692 1.89054 1.87387 1.93022 1.93104 1.87846 1.97519 1.90205 1.86658 1.92335 1.92837 1.86419 2.16062 2.07301 2.04950 1.91922 1.93794 1.93220 1.88739 1.89095 1.89487 1.93586 1.91030 1.94597 1.89338 1.89580 1.88099 1.98985 2.13049 2.15990 1.99586 2.02088 2.26529 1.90950 1.92565 1.94761 1.87908 1.90789 1.89273 1.92619 1.90850 1.84259 1.93293 1.92472 1.92691 1.92126 1.84234 1.92378 1.92503 1.92899 1.92073 -2.73654 -0.78289 1.42993 0.91473 -0.93198 3.09677 2.93477 -1.49430 0.71344 2.05011 -1.13801 0.86920 -1.26119 2.94889 -1.06165 -3.13897 1.07067 1.59574 -2.55265 -0.52873 -1.48895 0.64584 2.66976 1.40784 -2.72890 -0.71968 -1.79425 0.35220 2.36142 0.00073 3.13114 -3.07953 0.05088 -3.12139 -1.03324 1.07286 1.04973 3.13788 -1.03920 -1.02999 1.05817 -3.11892 1.10217 -3.09250 -1.01304 -1.03245 1.05607 3.13553 -3.08850 -0.99997 1.07949 1.43956 -1.62089 -1.69143 1.53131 3.08411 -0.00295 -0.14497 3.05116 -0.85543 1.20875 -2.96901 2.23099 -1.98802 0.11740 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00008 0.00007 0.00006 -0.00006 -0.00006 -0.00004 -0.00014 -0.00014 0.00018 0.00018 0.00018 0.00034 0.00034 0.00033 0.00007 0.00007 0.00008 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00009 0.00008 0.00009 0.00001 0.00002 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00010 -0.00010 -0.00010 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00009 0.00007 0.00007 0.00006 -0.00001 -0.00000 0.00000 0.00001 0.00026 0.00026 0.00027 0.00026 0.00025 0.00026 3.31838 3.05306 3.00580 3.01346 2.80051 2.64938 2.33779 2.75766 2.75039 2.78260 2.78207 2.54067 2.88580 2.06049 2.06199 2.88564 2.05827 2.06629 2.85568 2.06722 2.06681 2.06458 2.06147 2.06749 2.06602 2.51838 2.80866 2.06682 2.06988 2.05716 2.06033 2.05850 2.05628 2.06159 2.05622 2.06335 1.77131 1.76057 2.03893 1.89859 1.94355 2.02603 2.20016 2.12450 2.11468 2.04321 2.06917 2.16928 1.95691 1.89053 1.87387 1.93023 1.93104 1.87848 1.97516 1.90207 1.86658 1.92335 1.92838 1.86419 2.16062 2.07303 2.04949 1.91922 1.93793 1.93220 1.88740 1.89095 1.89487 1.93585 1.91031 1.94596 1.89338 1.89580 1.88099 1.98984 2.13046 2.15993 1.99587 2.02087 2.26529 1.90949 1.92565 1.94761 1.87908 1.90789 1.89274 1.92618 1.90850 1.84258 1.93294 1.92473 1.92691 1.92127 1.84234 1.92376 1.92503 1.92899 1.92074 -2.73656 -0.78289 1.42991 0.91481 -0.93192 3.09683 2.93471 -1.49436 0.71340 2.04998 -1.13816 0.86938 -1.26101 2.94908 -1.06131 -3.13864 1.07101 1.59581 -2.55258 -0.52865 -1.48897 0.64583 2.66976 1.40784 -2.72890 -0.71968 -1.79416 0.35228 2.36151 0.00074 3.13116 -3.07961 0.05081 -3.12148 -1.03332 1.07277 1.04966 3.13782 -1.03927 -1.03009 1.05807 -3.11902 1.10217 -3.09248 -1.01302 -1.03244 1.05609 3.13555 -3.08849 -0.99996 1.07950 1.43965 -1.62082 -1.69136 1.53137 3.08410 -0.00295 -0.14496 3.05117 -0.85516 1.20901 -2.96874 2.23124 -1.98777 0.11766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000941 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.954091e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.756 1.6156 1.5906 1.5947 1.482 1.402 1.2371 1.4593 1.4554 1.4725 1.4722 1.3445 1.5271 1.0904 1.0912 1.527 1.0892 1.0934 1.5112 1.0939 1.0937 1.0925 1.0909 1.0941 1.0933 1.3327 1.4863 1.0937 1.0953 1.0886 1.0903 1.0893 1.0881 1.0909 1.0881 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.4889 100.873 116.8228 108.7802 111.3572 116.0834 126.065 121.7242 121.1603 117.0667 118.5545 124.291 112.1232 108.32 107.3649 110.5936 110.6407 107.6279 113.1701 108.9796 106.9471 110.2 110.4872 106.81 123.7945 118.7748 117.4277 109.9631 111.0358 110.7069 108.1396 108.3435 108.5679 110.9166 109.4521 111.4957 108.4824 108.6214 107.7728 114.0099 122.0678 123.7532 114.3541 115.7878 129.7918 109.4062 110.3315 111.5898 107.6635 109.3138 108.4457 110.3628 109.3489 105.5724 110.7489 110.2785 110.404 110.0802 105.5583 110.2246 110.2959 110.523 110.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 -156.7922 -44.8565 81.9289 52.41 -53.3987 177.4319 168.1499 -85.6173 40.8768 117.4627 -65.2034 49.8016 -72.2609 168.959 -60.8281 -179.85 61.345 91.4294 -146.2559 -30.2939 -85.3106 37.0041 152.9661 80.6632 -156.3543 -41.2345 -102.8029 20.1796 135.2994 0.0421 179.4013 -176.4439 2.9153 -178.8427 -59.2004 61.4702 60.1451 179.7874 -59.542 -59.0139 60.6284 -178.701 63.1495 -177.1871 -58.0428 -59.155 60.5085 179.6527 -176.9577 -57.2943 61.85 82.4806 -92.8701 -96.9118 87.7374 176.7064 -0.1689 -8.3061 174.8186 -49.0123 69.2565 -170.1118 127.8262 -113.905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0443391420 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1534,-2.1562,1.1698;2.2148,-.3359,-.8732;.605,-.3904,-.9842;-.4332,.6832,1.8946;2.499,1.1871,-1.1865;2.4004,-.5845,.6852;2.9723,-1.2263,-1.7689;-2.0244,1.1822,.3656;-2.1667,2.5434,.8677;-2.9155,.7908,-.7179;-1.1478,.3615,.9542;-3.1295,2.6326,2.0394;-2.4301,1.2402,-2.0838;-1.0667,-1.0418,.4224;-.1599,-1.4194,-.4718;.0886,-2.7764,-1.019;1.8481,2.2674,-.5037;3.6844,-.9405,1.2158;-1.1869,2.9329,1.1431;-2.524,3.1606,.0429;-3.06,-.2877,-.7116;-3.896,1.2231,-.5073;-3.2475,3.6717,2.3492;-4.1171,2.2534,1.7719;-2.769,2.0669,2.8984;-1.4917,.7566,-2.3541;-3.1702,.9814,-2.8419;-2.281,2.3201,-2.1265;.1687,-2.7366,-2.1059;1.02,-3.1967,-.6328;-.7125,-3.4644,-.7621;1.8453,2.1232,.5764;.8267,2.3888,-.8641;2.4147,3.1657,-.7358;4.0386,-1.879,.7908;3.5543,-1.0606,2.2881;4.4197,-.1566,1.0334; 0.000000 5.154475 0.000000 3.919976 1.614525 0.000000 3.398065 3.963752 3.243123 0.000000 6.194722 1.580627 2.473183 4.283121 0.000000 4.841700 1.588995 2.459200 3.331474 2.579066 0.000000 5.981148 1.472716 2.630360 5.353988 2.527335 2.600322 0.000000 3.436343 4.670115 3.347937 2.262518 4.782258 4.775129 5.943418 0.000000 4.709311 5.524368 4.440599 2.742297 5.275238 5.538520 6.897232 1.457777 0.000000 3.581790 5.254850 3.722920 3.605423 5.449141 5.667332 6.311882 1.456466 2.479167 0.000000 2.719715 3.890119 2.719366 1.224200 4.308520 3.681990 5.187696 1.337258 2.409561 2.470799 0.000000 4.964089 6.771812 5.676921 3.330443 6.646542 6.539406 8.162554 2.475200 1.519160 3.322761 3.203548 0.000000 4.711488 5.052220 3.616667 4.486264 5.010401 5.859246 5.947202 2.483507 3.237172 1.517645 3.412608 4.407838 0.000000 1.726708 3.597899 2.279715 2.354652 4.502264 3.506922 4.598856 2.422125 3.776492 2.842009 1.502921 4.513491 3.653455 0.000000 2.685476 2.640894 1.380721 3.177390 3.791350 2.931001 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3.736767 2.170530 3.373324 5.046133 1.090878 3.385127 3.118599 4.077775 3.628384 6.199664 4.124694 3.521949 2.504196 3.075413 5.806845 5.104762 5.540735 0.000000 5.402818 5.502823 4.150478 5.523679 5.393954 6.514172 6.222985 3.433546 4.183130 2.154415 4.376720 5.178124 1.094071 4.419399 4.434735 5.237675 5.179618 7.929521 4.906683 3.711236 2.492437 2.478480 5.896030 4.884885 5.852984 1.773053 0.000000 5.745130 5.023149 3.939925 4.779557 4.481674 5.933406 5.993649 2.773756 3.018332 2.179580 3.870036 4.257994 1.093292 4.452177 4.584820 5.728467 3.902749 7.283906 3.552906 2.333247 3.076767 2.537408 4.784393 4.270348 5.043203 1.773966 1.767061 0.000000 4.045052 3.513870 2.645574 5.378037 4.787346 4.243407 3.437787 5.073026 6.466829 4.756357 4.557027 7.506546 4.645146 3.272965 2.117890 1.093714 5.576203 5.329266 6.670483 6.773130 4.097064 5.744955 8.491444 7.573863 7.487342 3.817452 4.879059 5.564066 0.000000 3.908625 3.125858 2.804355 4.934407 4.678073 3.227942 3.097357 5.403015 6.716079 5.547322 4.486424 7.683015 5.691176 3.217597 2.130740 1.095332 5.495764 4.053976 6.699239 7.241732 4.952805 6.568631 8.645615 7.934040 7.444261 4.848786 6.174852 6.499177 1.767189 0.000000 2.769455 4.352262 3.371879 4.949008 5.729412 4.471148 4.597423 5.023181 6.463394 4.891178 4.247141 7.204683 5.316514 2.742375 2.141207 1.088603 6.259816 5.515069 6.713759 6.999458 4.034729 5.767089 8.256375 7.230537 6.961719 4.723590 5.623042 6.288010 1.780124 1.771825 0.000000 5.779104 2.871589 3.226281 2.966699 2.103680 2.739685 4.238282 3.689938 3.709779 4.789266 3.326579 4.957020 4.752831 4.184207 4.163798 5.428258 1.090282 3.558291 2.872223 4.106802 5.316088 5.579809 5.339381 5.807546 4.997214 4.287319 5.819960 4.571524 5.836975 5.466141 6.235422 0.000000 5.571970 3.016112 2.722237 3.368370 2.090323 3.643001 4.284641 2.846136 2.985174 3.529110 3.075361 4.486200 3.127710 3.887151 3.818602 5.129388 1.089310 4.795988 2.570550 2.992320 4.211648 4.316069 4.947489 5.105739 4.861837 2.731495 4.164071 2.841194 5.274943 5.470416 5.943025 1.793550 0.000000 7.129066 3.522741 3.983778 4.532728 2.041109 4.029298 4.571939 4.525710 4.336864 5.298310 4.605674 5.730038 4.773498 5.430995 5.219608 6.399170 1.088140 4.722358 3.603339 4.280249 5.998579 6.017489 5.938491 6.504512 6.066912 4.318871 5.737733 4.293191 6.530491 6.497693 7.314991 1.787491 1.788054 0.000000 6.435230 2.932350 4.192866 5.405120 3.944719 2.097324 2.884304 6.750844 7.512921 7.518146 5.710909 8.591533 7.505634 5.312884 4.540728 4.620915 4.840142 1.090947 6.936854 8.089183 7.398178 8.555172 9.259896 9.265525 8.270134 6.597378 8.324626 7.858801 5.136298 3.760635 5.397010 4.497376 5.533375 5.505522 0.000000 6.006717 3.526913 4.480638 4.424474 4.270352 2.037601 4.139811 6.223924 6.785000 7.269530 5.079107 7.657860 7.539027 5.008025 4.678015 5.143478 4.635090 1.088106 6.101294 7.518427 7.237378 8.203472 8.248909 8.434122 7.188779 6.809130 8.479228 7.811411 5.897010 4.470822 5.765252 3.921740 5.331009 5.321453 1.788198 0.000000 6.938728 2.938730 4.334306 5.007438 3.196973 2.099822 3.390593 6.389505 6.822775 7.345990 5.504774 7.940483 7.268796 5.585757 5.032513 5.578050 3.788388 1.091878 6.055269 7.340094 7.484544 8.316896 8.433743 8.753862 7.695854 6.452988 8.207469 7.376972 6.061785 4.962300 6.434978 3.340087 4.703630 4.227495 1.793761 1.786280 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6125,2.8574,-.5936;2.341,-.4235,.3566;.9274,.1791,.8553;-1.0758,-.1973,-1.8716;2.0881,-1.9871,.5026;2.3027,-.0394,-1.1906;3.5491,-.0002,1.1033;-2.1541,-.5746,.0989;-2.7662,-1.8087,-.4211;-2.5379,-.1575,1.4576;-1.3421,.1297,-.7086;-4.057,-1.5313,-1.1885;-1.7836,-.9088,2.5524;-.7387,1.3992,-.1536;.4057,1.4386,.5282;1.168,2.6072,1.0404;.9266,-2.6357,-.0972;3.4899,-.1544,-2.0247;-2.039,-2.3084,-1.0618;-2.9586,-2.4613,.4319;-2.3765,.915,1.5578;-3.6144,-.3253,1.5504;-4.4917,-2.4714,-1.5406;-4.7933,-1.0333,-.5513;-3.8618,-.8966,-2.0561;-.7135,-.7035,2.4992;-2.1499,-.5889,3.5324;-1.9361,-1.9886,2.4752;1.3753,2.4674,2.1052;2.1296,2.6908,.5227;.619,3.5366,.8995;.8317,-2.3503,-1.1452;.0319,-2.3611,.4601;1.1129,-3.7045,-.0129;4.2802,.4935,-1.6428;3.1822,.1702,-3.0166;3.8283,-1.1919,-2.0586; 0.4545964 0.2714867 0.2294355 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 1.57D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 1 -1.80446702e+00 -7.90450863e-01 3.76825882e-01 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 17 15 8 8 8 8 8 7 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 -0.008787508 -0.008861597 0.006139541 -0.005722128 0.003296557 0.001498938 0.005293755 0.008216840 -0.006583682 0.010785901 0.005667665 0.014544260 0.005563090 -0.001857693 -0.005465269 -0.004720510 0.001316973 -0.000205106 0.005839690 -0.005846836 -0.005663793 -0.000900190 0.001311397 -0.000358911 0.000609350 0.008475735 -0.000421069 -0.006363372 -0.003642003 -0.004075348 -0.004696488 -0.005486606 -0.007371426 -0.002456337 0.000581743 0.003441271 0.001610834 0.001129308 -0.004459930 0.003793633 0.003860765 -0.001876879 -0.006008969 -0.009409674 0.001064516 -0.000605722 -0.003975517 -0.001197115 -0.005763774 0.011488841 0.005908352 0.010446552 -0.003228829 0.006725775 0.001488543 -0.001532726 0.000945562 -0.000509579 0.000195841 -0.001039637 0.000976372 -0.000607941 0.000392120 -0.000742729 0.001014837 0.000846644 0.000091928 0.002389818 0.000426340 -0.001463046 -0.000978654 -0.001126014 0.001421435 -0.001565958 0.000820139 0.002235057 -0.001275257 0.000870861 -0.001881444 -0.000722036 -0.001459980 0.000289183 0.001762611 0.000580025 0.000728187 0.001562803 -0.001700043 0.002157677 0.000380978 0.000657016 -0.001541805 -0.000379002 0.001040903 0.000456547 -0.002686038 0.000952500 -0.001006761 -0.001998183 -0.001010436 0.001678351 0.000443313 -0.001319876 -0.000815050 -0.001411835 -0.001700928 -0.001616328 0.000235543 0.001351938 0.000135653 0.002134816 -0.001171258 0.014544260 0.004087787 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1625.35562927668 -1625.35563004174 -0.000000765052 -1625.35563003217 0.000000009566 -1625.35563005369 -0.000000021516 -1625.35563005393 -0.000000000248 -1625.35563005409 -0.000000000154 -1625.35563005419 -0.000000000105 -1625.35563005399 0.000000000205 -1625.35563005402 -0.000000000029 -1625.35563005 9 1.620393674894e+03 -7.557062504044e+03 2.448889319367e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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) PT53183.900S Fri Feb 2 18:28:02 2024 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 Cl P O O O O O N 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 0.343092 0.339328 -0.076500 -0.321842 -0.171758 -0.257582 -0.273446 0.236555 -0.227007 -0.236800 -1.088011 -0.442360 -0.460444 1.502058 -0.810614 -0.846844 -0.372254 -0.220620 0.185743 0.168636 0.174627 0.178378 0.156781 0.146905 0.159464 0.160682 0.159254 0.150753 0.207399 0.211893 0.179628 0.202149 0.192551 0.184905 0.187611 0.185940 0.191752 -0.00000 -101.56924 -77.21312 -19.18131 -19.16812 -19.16650 -19.10485 -19.10235 -14.35530 -10.29113 -10.26630 -10.24286 -10.22723 -10.22572 -10.20819 -10.20330 -10.17690 -10.15808 -10.15779 -9.48359 -7.24832 -7.23831 -7.23808 -6.69294 -4.85568 -4.85519 -4.85323 -1.12411 -1.06646 -1.05178 -1.05094 -0.98996 -0.94859 -0.89020 -0.79669 -0.77290 -0.75541 -0.73230 -0.71830 -0.71219 -0.65728 -0.64364 -0.62979 -0.57759 -0.55580 -0.53702 -0.52998 -0.50635 -0.49340 -0.49157 -0.48158 -0.46714 -0.46494 -0.45480 -0.44815 -0.44624 -0.44197 -0.43619 -0.42685 -0.42127 -0.40622 -0.40107 -0.39385 -0.38650 -0.38182 -0.37917 -0.37200 -0.36639 -0.36618 -0.36135 -0.34928 -0.34777 -0.34285 -0.33377 -0.33001 -0.31976 -0.31187 -0.28208 -0.25869 -0.25170 -0.02825 -0.01292 -0.00128 0.00899 0.01517 0.01756 0.02713 0.02961 0.03374 0.03558 0.04152 0.04406 0.05070 0.05406 0.05708 0.06336 0.06738 0.07345 0.07514 0.07582 0.08179 0.08525 0.08959 0.09299 0.09533 0.09957 0.10123 0.10520 0.10736 0.11116 0.11384 0.11545 0.12003 0.12285 0.12602 0.13025 0.13375 0.13505 0.13604 0.14405 0.14741 0.15249 0.15419 0.15929 0.16004 0.16384 0.16846 0.17278 0.17481 0.18068 0.18456 0.18598 0.18739 0.19289 0.19636 0.20010 0.20517 0.20783 0.21128 0.21572 0.21886 0.22066 0.22642 0.22768 0.23182 0.23784 0.24367 0.24658 0.25248 0.25619 0.26148 0.26533 0.26716 0.27175 0.27331 0.27621 0.28168 0.28505 0.28858 0.29482 0.29720 0.30146 0.30456 0.30759 0.31243 0.31722 0.32640 0.32957 0.33354 0.33718 0.33983 0.34704 0.35233 0.35629 0.35884 0.36181 0.36755 0.37518 0.38430 0.38995 0.39778 0.40196 0.41028 0.41729 0.42438 0.42624 0.42938 0.44198 0.44787 0.45518 0.46023 0.46862 0.47392 0.48486 0.48906 0.49573 0.49975 0.50286 0.51067 0.51145 0.52191 0.52323 0.53105 0.53819 0.54291 0.55076 0.55388 0.56988 0.57391 0.58524 0.58846 0.59475 0.60588 0.61011 0.62171 0.63121 0.64141 0.64561 0.64629 0.65553 0.65777 0.66312 0.66917 0.67596 0.67907 0.68825 0.69563 0.70338 0.70830 0.71421 0.71666 0.72331 0.73535 0.73668 0.74028 0.75024 0.75961 0.76478 0.77519 0.78027 0.78588 0.79089 0.80497 0.80903 0.82841 0.84988 0.86681 0.87292 0.89227 0.89463 0.90494 0.92108 0.92806 0.93057 0.93606 0.94020 0.95564 0.97387 0.98290 0.98385 1.00275 1.02259 1.03735 1.04287 1.04803 1.06528 1.07752 1.08131 1.08749 1.11293 1.12463 1.12780 1.13773 1.14762 1.16068 1.16871 1.17760 1.18999 1.21202 1.21816 1.22560 1.23856 1.25151 1.25989 1.26985 1.27453 1.28599 1.30548 1.31172 1.32985 1.34217 1.35238 1.36796 1.38272 1.38735 1.41268 1.42168 1.43250 1.44102 1.45503 1.45902 1.46299 1.47504 1.47974 1.49588 1.50766 1.51151 1.52425 1.53161 1.54310 1.54365 1.56044 1.56605 1.56827 1.57167 1.57566 1.58078 1.59834 1.60562 1.61111 1.62100 1.62748 1.63518 1.63692 1.64196 1.66803 1.67406 1.68217 1.68976 1.69269 1.69865 1.70302 1.71057 1.72570 1.73315 1.74754 1.76595 1.76886 1.78043 1.78750 1.79878 1.80688 1.81242 1.82815 1.82930 1.84153 1.85115 1.85402 1.85761 1.88426 1.89830 1.90428 1.92117 1.93106 1.94733 1.96502 1.97618 1.99522 2.01892 2.02769 2.05748 2.06915 2.08138 2.10004 2.11987 2.12840 2.13544 2.16789 2.17134 2.19118 2.20655 2.22840 2.23218 2.23801 2.25499 2.28109 2.28957 2.31459 2.32656 2.35661 2.36185 2.36663 2.39198 2.42318 2.44090 2.44675 2.46366 2.46980 2.47460 2.49076 2.49183 2.49431 2.50796 2.51705 2.52321 2.54620 2.55073 2.55371 2.56318 2.57370 2.57923 2.58669 2.59392 2.61643 2.62262 2.62933 2.64038 2.64217 2.65064 2.66698 2.67456 2.69407 2.69958 2.70818 2.71056 2.72179 2.74658 2.77069 2.78033 2.79275 2.79603 2.81048 2.81521 2.84894 2.85538 2.86452 2.87996 2.88994 2.91491 2.92064 2.92807 2.93748 2.93826 2.95169 2.96011 2.96793 2.97513 3.00159 3.01351 3.02876 3.04337 3.05561 3.06666 3.08669 3.09587 3.10404 3.11994 3.14471 3.17499 3.22108 3.23531 3.27015 3.29922 3.32535 3.35821 3.41803 3.46201 3.46740 3.50782 3.52524 3.60372 3.62705 3.70365 3.78264 3.78657 3.79898 3.80793 3.81057 3.81404 3.82322 3.83054 3.83246 3.83947 3.85424 3.86851 3.89412 3.99736 4.01643 4.04936 4.05903 4.19538 4.24837 4.25653 4.28207 4.87188 4.96236 4.99304 5.02687 5.05840 5.06409 5.08633 5.11910 5.17112 5.18491 5.21607 5.27565 5.32593 5.46060 5.50221 5.62722 5.80892 7.33871 9.80904 13.96978 14.00262 14.15145 23.58197 23.85823 23.89046 23.91236 23.91944 23.92675 23.97365 23.99760 24.01672 24.20861 25.92319 26.19867 26.71785 35.56720 49.88992 49.92335 49.93532 49.95268 50.05367 163.44245 215.80805 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 Cl P O O O O O N 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 0.452114 0.371235 -0.056399 -0.323219 -0.197425 -0.249613 -0.263566 0.247881 -0.201382 -0.252960 -1.077339 -0.477618 -0.449080 1.782795 -1.210573 -0.929599 -0.380518 -0.223145 0.187557 0.169046 0.196962 0.178716 0.158565 0.149172 0.160793 0.169364 0.159980 0.150944 0.206784 0.209209 0.183256 0.207085 0.188342 0.189239 0.190840 0.189154 0.193404 -0.00000 -1.72249565e+00 -8.66570730e-01 3.90379182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3781 -2.2026 0.9922 5.0004 -125.0309 -110.5239 -127.9292 8.6492 -24.8788 5.3824 -3.8696 10.6374 -6.7679 8.6492 -24.8788 5.3824 -63.2761 -21.1853 5.6284 6.8792 -12.3434 -61.1100 14.1176 1.6733 -0.5035 8.4750 -4004.1760 -1843.2091 -1171.2039 37.2313 -298.8521 9.6730 25.9720 -96.9928 2.9130 -949.8469 -816.4034 -523.4171 18.3254 -1.3609 -3.6764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.3556301 1.758E-9 6.131E-6 4.1462633,10.4572973,-14.6035606,-2.0886715,16.4402423,-1.7369432 C01 [X(C10H19Cl1N1O5P1)] -1.4553772 1.3225279 -0.0559372 0.000003520 -0.000003983 0.000005214 0.000016148 0.000002146 0.000019013 -0.000009394 0.000003831 -0.000013871 -0.000000048 0.000003194 -0.000007201 0.000005640 -0.000003894 -0.000011190 -0.000001129 0.000009805 -0.000017064 -0.000000369 0.000006583 0.000005305 -0.000000914 -0.000003815 0.000005659 -0.000002387 -0.000000112 -0.000003457 0.000002096 -0.000011805 0.000001870 -0.000002218 0.000001262 0.000003968 -0.000004708 -0.000001565 -0.000003400 -0.000006442 -0.000005734 0.000001882 0.000005591 0.000004442 0.000004835 0.000001120 -0.000008626 0.000010417 0.000006850 0.000001643 0.000005558 -0.000009296 0.000010967 0.000005476 0.000007039 0.000008623 0.000003219 -0.000003946 -0.000000241 -0.000004121 -0.000007810 -0.000005508 -0.000004581 -0.000000349 -0.000002510 -0.000001139 -0.000002525 -0.000009188 0.000000868 -0.000005650 -0.000002527 -0.000002759 -0.000003071 -0.000004460 -0.000002436 -0.000002581 -0.000000297 -0.000001934 0.000002044 -0.000008236 0.000000995 -0.000000810 -0.000008748 -0.000001992 -0.000004589 -0.000007552 -0.000002921 0.000006885 -0.000003881 0.000006338 0.000006108 0.000001428 0.000006522 0.000007694 -0.000002548 0.000005812 -0.000002294 0.000005175 -0.000005535 -0.000002505 -0.000000177 -0.000004326 -0.000006120 0.000003235 -0.000006226 0.000004874 0.000011238 0.000001561 0.000003786 0.000010557 0.000000253 -0.000000241 0.000011277 -0.000000612 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2034,-2.2434,1.3084;2.104,-.317,-.9349;.4995,-.4922,-1.0049;-.5253,.5606,2.0663;2.2636,1.2449,-1.19;2.3721,-.6151,.6086;2.9056,-1.1061,-1.8998;-1.9391,1.1672,.3865;-2.026,2.5455,.8973;-2.7686,.8325,-.7828;-1.1696,.2844,1.047;-3.0921,2.691,1.981;-2.154,1.2859,-2.1051;-1.1098,-1.1264,.5086;-.2439,-1.5279,-.4215;.002,-2.8878,-.9685;1.5285,2.2299,-.4033;3.7215,-.826,1.1115;-1.0465,2.8308,1.2821;-2.2493,3.1938,.0485;-2.9423,-.2426,-.7979;-3.7414,1.3079,-.63;-3.1407,3.73,2.3199;-4.0786,2.4101,1.6014;-2.8574,2.0595,2.841;-1.208,.7752,-2.2902;-2.8402,1.0529,-2.9247;-1.9762,2.3646,-2.1152;-.0497,-2.8551,-2.0605;1.0044,-3.2331,-.6935;-.7247,-3.6072,-.595;1.6394,2.0242,.6616;.4785,2.212,-.6926;1.9736,3.1918,-.65;4.1716,-1.6924,.6247;3.6102,-1.0082,2.1785;4.3298,.0654,.9454; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosphamidon_E CONF125 octanol EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2034,-2.2434,1.3084;2.104,-.317,-.9349;.4995,-.4922,-1.0049;-.5253,.5606,2.0663;2.2636,1.2449,-1.19;2.3721,-.6151,.6086;2.9056,-1.1061,-1.8998;-1.9391,1.1672,.3865;-2.026,2.5455,.8973;-2.7686,.8325,-.7828;-1.1696,.2844,1.047;-3.0921,2.691,1.981;-2.154,1.2859,-2.1051;-1.1098,-1.1264,.5086;-.2439,-1.5279,-.4215;.002,-2.8878,-.9685;1.5285,2.2299,-.4033;3.7215,-.826,1.1115;-1.0465,2.8308,1.2821;-2.2493,3.1938,.0485;-2.9423,-.2426,-.7979;-3.7414,1.3079,-.63;-3.1407,3.73,2.3199;-4.0786,2.4101,1.6014;-2.8574,2.0595,2.841;-1.208,.7752,-2.2902;-2.8402,1.0529,-2.9247;-1.9762,2.3646,-2.1152;-.0497,-2.8551,-2.0605;1.0044,-3.2331,-.6935;-.7247,-3.6072,-.595;1.6394,2.0242,.6616;.4785,2.212,-.6926;1.9736,3.1918,-.65;4.1716,-1.6924,.6247;3.6102,-1.0082,2.1785;4.3298,.0654,.9454; Optimization Phosphamidon_E CONF125 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 0 2 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 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/G1_new/Phosphamidon_E/gaussian/octanol/CONF125/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.756 1.6156 1.5906 1.5947 1.482 1.402 1.2371 1.4593 1.4554 1.4725 1.4722 1.3445 1.5271 1.0904 1.0912 1.527 1.0892 1.0934 1.5112 1.0939 1.0937 1.0925 1.0909 1.0941 1.0933 1.3327 1.4863 1.0937 1.0953 1.0886 1.0903 1.0893 1.0881 1.0909 1.0881 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.4889 100.873 116.8228 108.7802 111.3572 116.0834 126.065 121.7242 121.1603 117.0667 118.5545 124.291 112.1232 108.32 107.3649 110.5936 110.6407 107.6279 113.1701 108.9796 106.9471 110.2 110.4872 106.81 123.7945 118.7748 117.4277 109.9631 111.0358 110.7069 108.1396 108.3435 108.5679 110.9166 109.4521 111.4957 108.4824 108.6214 107.7728 114.0099 122.0678 123.7532 114.3541 115.7878 129.7918 109.4062 110.3315 111.5898 107.6635 109.3138 108.4457 110.3628 109.3489 105.5724 110.7489 110.2785 110.404 110.0802 105.5583 110.2246 110.2959 110.523 110.0496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 -156.7922 -44.8565 81.9289 52.41 -53.3987 177.4319 168.1499 -85.6173 40.8768 117.4627 -65.2034 49.8016 -72.2609 168.959 -60.8281 -179.85 61.345 91.4294 -146.2559 -30.2939 -85.3106 37.0041 152.9661 80.6632 -156.3543 -41.2345 -102.8029 20.1796 135.2994 0.0421 179.4013 -176.4439 2.9153 -178.8427 -59.2004 61.4702 60.1451 179.7874 -59.542 -59.0139 60.6284 -178.701 63.1495 -177.1871 -58.0428 -59.155 60.5085 179.6527 -176.9577 -57.2943 61.85 82.4806 -92.8701 -96.9118 87.7374 176.7064 -0.1689 -8.3061 174.8186 -49.0123 69.2565 -170.1118 127.8262 -113.905 6.7267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00186 0.00205 0.00233 0.00245 0.00263 0.00327 0.00365 0.00660 0.00728 0.00921 0.01287 0.01660 0.01819 0.02437 0.03205 0.04136 0.04264 0.04374 0.04409 0.04452 0.04557 0.04595 0.04856 0.05331 0.05375 0.05645 0.06806 0.08127 0.08361 0.08368 0.08382 0.08420 0.08439 0.10750 0.11301 0.11943 0.12101 0.12155 0.12214 0.12272 0.12529 0.12727 0.13122 0.13357 0.13900 0.14142 0.14302 0.14506 0.14664 0.15516 0.15996 0.16452 0.16536 0.16878 0.18299 0.18764 0.18791 0.19065 0.19108 0.19432 0.21174 0.22089 0.22633 0.22975 0.24021 0.24485 0.26500 0.27600 0.28739 0.29572 0.30588 0.31471 0.31822 0.32728 0.33124 0.33253 0.33293 0.33309 0.33371 0.33442 0.33525 0.33727 0.33799 0.34016 0.34128 0.34197 0.34236 0.34339 0.34507 0.34532 0.35095 0.35214 0.35414 0.35547 0.36576 0.38575 0.39943 0.40709 0.43106 0.50696 0.56064 0.61110 0.66982 0.73663 Angle between quadratic step and forces= 77.58 degrees. 1 2 0.00045794 0.00000020 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.31836 3.05300 3.00582 3.01349 2.80051 2.64936 2.33779 2.75765 2.75038 2.78259 2.78207 2.54068 2.88580 2.06049 2.06199 2.88565 2.05828 2.06629 2.85570 2.06722 2.06681 2.06458 2.06146 2.06750 2.06602 2.51838 2.80866 2.06682 2.06988 2.05716 2.06033 2.05850 2.05629 2.06159 2.05622 2.06335 1.77132 1.76057 2.03894 1.89857 1.94355 2.02604 2.20025 2.12449 2.11465 2.04320 2.06917 2.16929 1.95692 1.89054 1.87387 1.93022 1.93104 1.87846 1.97519 1.90205 1.86658 1.92335 1.92837 1.86419 2.16062 2.07301 2.04950 1.91922 1.93794 1.93220 1.88739 1.89095 1.89487 1.93586 1.91030 1.94597 1.89338 1.89580 1.88099 1.98985 2.13049 2.15990 1.99586 2.02088 2.26529 1.90950 1.92565 1.94761 1.87908 1.90789 1.89273 1.92619 1.90850 1.84259 1.93293 1.92472 1.92691 1.92126 1.84234 1.92378 1.92503 1.92899 1.92073 -2.73654 -0.78289 1.42993 0.91473 -0.93198 3.09677 2.93477 -1.49430 0.71344 2.05011 -1.13801 0.86920 -1.26119 2.94889 -1.06165 -3.13897 1.07067 1.59574 -2.55265 -0.52873 -1.48895 0.64584 2.66976 1.40784 -2.72890 -0.71968 -1.79425 0.35220 2.36142 0.00073 3.13114 -3.07953 0.05088 -3.12139 -1.03324 1.07286 1.04973 3.13788 -1.03920 -1.02999 1.05817 -3.11892 1.10217 -3.09250 -1.01304 -1.03245 1.05607 3.13553 -3.08850 -0.99997 1.07949 1.43956 -1.62089 -1.69143 1.53131 3.08411 -0.00295 -0.14497 3.05116 -0.85543 1.20875 -2.96901 2.23099 -1.98802 0.11740 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00007 0.00000 -0.00007 -0.00001 0.00004 -0.00001 0.00005 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00004 0.00004 -0.00002 0.00000 -0.00008 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00004 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00003 0.00005 0.00003 -0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00003 -0.00000 -0.00006 -0.00000 0.00001 0.00002 0.00009 0.00014 0.00012 0.00019 0.00017 0.00015 0.00023 0.00026 0.00027 -0.00021 -0.00018 0.00039 0.00038 0.00039 0.00108 0.00106 0.00107 0.00033 0.00034 0.00036 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00034 0.00033 0.00034 -0.00004 -0.00009 -0.00038 -0.00043 -0.00019 -0.00018 -0.00018 -0.00019 -0.00018 -0.00019 -0.00022 -0.00021 -0.00022 0.00003 0.00004 0.00007 0.00002 0.00002 0.00005 0.00001 0.00002 0.00005 0.00028 0.00027 0.00032 0.00031 -0.00006 -0.00009 -0.00005 -0.00008 0.00048 0.00049 0.00047 0.00051 0.00052 0.00050 0.00003 0.00007 0.00000 -0.00007 -0.00001 0.00004 -0.00001 0.00005 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00004 0.00004 -0.00002 0.00000 -0.00008 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00004 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00003 0.00005 0.00003 -0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00003 -0.00000 -0.00006 -0.00000 0.00001 0.00002 0.00009 0.00014 0.00012 0.00019 0.00017 0.00015 0.00023 0.00026 0.00027 -0.00021 -0.00018 0.00039 0.00038 0.00039 0.00108 0.00106 0.00107 0.00033 0.00034 0.00036 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00034 0.00033 0.00034 -0.00004 -0.00009 -0.00038 -0.00043 -0.00019 -0.00018 -0.00018 -0.00019 -0.00018 -0.00019 -0.00022 -0.00021 -0.00022 0.00003 0.00004 0.00007 0.00002 0.00002 0.00005 0.00001 0.00002 0.00005 0.00028 0.00027 0.00032 0.00031 -0.00006 -0.00009 -0.00005 -0.00008 0.00048 0.00049 0.00047 0.00051 0.00052 0.00050 3.31838 3.05307 3.00582 3.01342 2.80051 2.64940 2.33778 2.75769 2.75039 2.78260 2.78207 2.54066 2.88580 2.06049 2.06199 2.88565 2.05827 2.06629 2.85569 2.06722 2.06681 2.06459 2.06147 2.06750 2.06602 2.51838 2.80866 2.06681 2.06988 2.05716 2.06033 2.05850 2.05628 2.06159 2.05622 2.06335 1.77133 1.76057 2.03890 1.89861 1.94353 2.02604 2.20017 2.12448 2.11469 2.04320 2.06918 2.16929 1.95690 1.89055 1.87386 1.93024 1.93103 1.87848 1.97514 1.90210 1.86658 1.92335 1.92840 1.86418 2.16062 2.07301 2.04950 1.91923 1.93793 1.93220 1.88740 1.89094 1.89487 1.93582 1.91035 1.94596 1.89338 1.89579 1.88099 1.98983 2.13046 2.15995 1.99588 2.02086 2.26529 1.90951 1.92563 1.94762 1.87909 1.90788 1.89272 1.92617 1.90850 1.84257 1.93295 1.92474 1.92691 1.92129 1.84234 1.92372 1.92503 1.92900 1.92075 -2.73645 -0.78276 1.43005 0.91492 -0.93182 3.09692 2.93500 -1.49404 0.71371 2.04990 -1.13820 0.86959 -1.26081 2.94928 -1.06057 -3.13791 1.07174 1.59607 -2.55231 -0.52837 -1.48894 0.64586 2.66980 1.40785 -2.72890 -0.71968 -1.79390 0.35253 2.36176 0.00069 3.13105 -3.07991 0.05045 -3.12158 -1.03342 1.07267 1.04954 3.13770 -1.03939 -1.03021 1.05795 -3.11914 1.10219 -3.09246 -1.01297 -1.03243 1.05610 3.13558 -3.08848 -0.99995 1.07954 1.43984 -1.62062 -1.69111 1.53162 3.08405 -0.00304 -0.14502 3.05108 -0.85494 1.20924 -2.96854 2.23150 -1.98750 0.11791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002441 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.265874e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1862.4653151723 37 37 37 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 -0.0460880515 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.224708 0.000000 3.965331 1.615578 0.000000 3.354495 4.085428 3.404502 0.000000 6.193914 1.590609 2.482702 4.341633 0.000000 4.906813 1.594669 2.474878 3.450020 2.589633 0.000000 6.139056 1.481968 2.639515 5.502617 2.538343 2.611004 0.000000 3.542835 4.505038 3.261281 2.277777 4.489302 4.670370 5.819411 0.000000 4.809743 5.348628 4.384499 2.749235 4.944606 5.423695 6.743770 1.472485 0.000000 3.762163 5.008700 3.533368 3.636423 5.065481 5.518952 6.099383 1.472209 2.511660 0.000000 2.743474 3.873773 2.756632 1.237104 4.208756 3.680399 5.217668 1.344468 2.422476 2.491044 0.000000 5.058678 6.674561 5.652205 3.336773 6.389804 6.532352 8.090140 2.488757 1.527099 3.346219 3.218712 0.000000 4.910252 4.697790 3.378322 4.536398 4.511551 5.609231 5.600283 2.503650 3.258397 1.527019 3.450722 4.421570 0.000000 1.755999 3.614858 2.298369 2.369360 4.459571 3.520660 4.682280 2.441918 3.804347 2.873449 1.511169 4.546413 3.706865 0.000000 2.710062 2.691185 1.401980 3.260365 3.816580 2.955969 3.504626 3.284752 4.637583 3.475060 2.509490 5.628753 3.794752 1.332669 0.000000 3.234753 3.320915 2.446953 4.623774 4.716222 3.642745 3.531620 4.695336 6.092132 4.642323 3.936655 7.028189 4.833175 2.553497 1.486277 0.000000 6.071909 2.664699 2.971651 3.619936 1.459285 3.135273 3.907038 3.711801 3.798142 4.534551 3.628844 5.219898 4.165084 4.365430 4.154850 5.370336 0.000000 6.095317 2.657658 3.869366 4.568383 3.422135 1.455439 3.132417 6.044894 6.666857 6.961399 5.016022 7.716896 7.023406 4.878037 4.308992 4.734168 4.054961 0.000000 5.204464 4.974887 4.320024 2.457724 4.425292 4.900535 6.422050 2.089599 1.090363 3.350010 2.560223 2.166165 3.884079 4.032560 4.748086 6.234302 3.135676 6.011286 0.000000 5.581479 5.678431 4.717250 3.738627 5.069391 6.014944 6.989889 2.077957 1.091158 2.556707 3.260001 2.167354 2.878787 4.491604 5.151414 6.564198 3.924950 7.275979 1.760714 0.000000 2.997585 5.048737 3.457042 3.832809 5.428447 5.510002 6.013123 2.096850 3.389217 1.089195 2.612206 4.043616 2.160265 2.417862 3.012448 3.961652 5.124216 6.956497 4.167293 3.606404 0.000000 4.328323 6.074694 4.622316 4.262804 6.031371 6.527413 7.184835 2.073993 2.608995 1.093432 3.236328 3.025236 2.167062 3.761303 4.507463 5.633009 5.354761 7.954965 3.638377 2.498735 1.752366 0.000000 6.130462 7.380984 6.490910 4.116983 6.906642 7.224973 8.817668 3.427826 2.160877 4.261509 4.168667 1.093925 5.150481 5.566841 6.599367 8.030237 5.609621 8.325124 2.504247 2.498210 5.053861 3.863850 0.000000 5.025620 7.217672 6.014572 4.032658 7.026622 7.193726 8.567448 2.756550 2.174229 3.144760 3.645306 1.093708 4.325091 4.744978 5.857018 7.164016 5.957462 8.458976 3.077744 2.524315 3.752990 2.511595 1.771398 0.000000 4.614195 6.672380 5.707055 2.878414 6.567897 6.283729 8.106045 2.768433 2.169219 3.826934 3.036137 1.092531 5.055412 4.317857 5.508467 6.867572 5.458123 7.389133 2.510888 3.074836 4.306793 3.659851 1.772725 1.775052 0.000000 4.801376 3.741558 2.484742 4.414904 3.671934 4.811782 4.540187 2.802325 3.736767 2.170530 3.373324 5.046133 1.090878 3.385127 3.118599 4.077775 3.628384 6.199664 4.124694 3.521949 2.504196 3.075413 5.806845 5.104762 5.540735 0.000000 5.402818 5.502823 4.150478 5.523679 5.393954 6.514172 6.222985 3.433546 4.183130 2.154415 4.376720 5.178124 1.094071 4.419399 4.434735 5.237675 5.179618 7.929521 4.906683 3.711236 2.492437 2.478480 5.896030 4.884885 5.852984 1.773053 0.000000 5.745130 5.023149 3.939925 4.779557 4.481674 5.933406 5.993649 2.773756 3.018332 2.179580 3.870036 4.257994 1.093292 4.452177 4.584820 5.728467 3.902749 7.283906 3.552906 2.333247 3.076767 2.537408 4.784393 4.270348 5.043203 1.773966 1.767061 0.000000 4.045052 3.513870 2.645574 5.378037 4.787346 4.243407 3.437787 5.073026 6.466829 4.756357 4.557027 7.506546 4.645146 3.272965 2.117890 1.093714 5.576203 5.329266 6.670483 6.773130 4.097064 5.744955 8.491444 7.573863 7.487342 3.817452 4.879059 5.564066 0.000000 3.908625 3.125858 2.804355 4.934407 4.678073 3.227942 3.097357 5.403015 6.716079 5.547322 4.486424 7.683015 5.691176 3.217597 2.130740 1.095332 5.495764 4.053976 6.699239 7.241732 4.952805 6.568631 8.645615 7.934040 7.444261 4.848786 6.174852 6.499177 1.767189 0.000000 2.769455 4.352262 3.371879 4.949008 5.729412 4.471148 4.597423 5.023181 6.463394 4.891178 4.247141 7.204683 5.316514 2.742375 2.141207 1.088603 6.259816 5.515069 6.713759 6.999458 4.034729 5.767089 8.256375 7.230537 6.961719 4.723590 5.623042 6.288010 1.780124 1.771825 0.000000 5.779104 2.871589 3.226281 2.966699 2.103680 2.739685 4.238282 3.689938 3.709779 4.789266 3.326579 4.957020 4.752831 4.184207 4.163798 5.428258 1.090282 3.558291 2.872223 4.106802 5.316088 5.579809 5.339381 5.807546 4.997214 4.287319 5.819960 4.571524 5.836975 5.466141 6.235422 0.000000 5.571970 3.016112 2.722237 3.368370 2.090323 3.643001 4.284641 2.846136 2.985174 3.529110 3.075361 4.486200 3.127710 3.887151 3.818602 5.129388 1.089310 4.795988 2.570550 2.992320 4.211648 4.316069 4.947489 5.105739 4.861837 2.731495 4.164071 2.841194 5.274943 5.470416 5.943025 1.793550 0.000000 7.129066 3.522741 3.983778 4.532728 2.041109 4.029298 4.571939 4.525710 4.336864 5.298310 4.605674 5.730038 4.773498 5.430995 5.219608 6.399170 1.088140 4.722358 3.603339 4.280249 5.998579 6.017489 5.938491 6.504512 6.066912 4.318871 5.737733 4.293191 6.530491 6.497693 7.314991 1.787491 1.788054 0.000000 6.435230 2.932350 4.192866 5.405120 3.944719 2.097324 2.884304 6.750844 7.512921 7.518146 5.710909 8.591533 7.505634 5.312884 4.540728 4.620915 4.840142 1.090947 6.936854 8.089183 7.398178 8.555172 9.259896 9.265525 8.270134 6.597378 8.324626 7.858801 5.136298 3.760635 5.397010 4.497376 5.533375 5.505522 0.000000 6.006717 3.526913 4.480638 4.424474 4.270352 2.037601 4.139811 6.223924 6.785000 7.269530 5.079107 7.657860 7.539027 5.008025 4.678015 5.143478 4.635090 1.088106 6.101294 7.518427 7.237378 8.203472 8.248909 8.434122 7.188779 6.809130 8.479228 7.811411 5.897010 4.470822 5.765252 3.921740 5.331009 5.321453 1.788198 0.000000 6.938728 2.938730 4.334306 5.007438 3.196973 2.099822 3.390593 6.389505 6.822775 7.345990 5.504774 7.940483 7.268796 5.585757 5.032513 5.578050 3.788388 1.091878 6.055269 7.340094 7.484544 8.316896 8.433743 8.753862 7.695854 6.452988 8.207469 7.376972 6.061785 4.962300 6.434978 3.340087 4.703630 4.227495 1.793761 1.786280 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6125,2.8574,-.5936;2.341,-.4235,.3566;.9274,.1791,.8553;-1.0758,-.1973,-1.8716;2.0881,-1.9871,.5026;2.3027,-.0394,-1.1906;3.5491,-.0002,1.1033;-2.1541,-.5746,.0989;-2.7662,-1.8087,-.4211;-2.5379,-.1575,1.4576;-1.3421,.1297,-.7086;-4.057,-1.5313,-1.1885;-1.7836,-.9088,2.5524;-.7387,1.3992,-.1536;.4057,1.4386,.5282;1.168,2.6072,1.0404;.9266,-2.6357,-.0972;3.4899,-.1544,-2.0247;-2.039,-2.3084,-1.0618;-2.9586,-2.4613,.4319;-2.3765,.915,1.5578;-3.6144,-.3253,1.5504;-4.4917,-2.4714,-1.5406;-4.7933,-1.0333,-.5513;-3.8618,-.8966,-2.0561;-.7135,-.7035,2.4992;-2.1499,-.5889,3.5324;-1.9361,-1.9886,2.4752;1.3753,2.4674,2.1052;2.1296,2.6908,.5227;.619,3.5366,.8995;.8317,-2.3503,-1.1452;.0319,-2.3611,.4601;1.1129,-3.7045,-.0129;4.2802,.4935,-1.6428;3.1822,.1702,-3.0166;3.8283,-1.1919,-2.0586; 0.4545964 0.2714867 0.2294355 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= 526 RedAO= T EigKep= 1.57D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35563005413 -1625.35563005407 0.000000000065 -1625.35563005 2 1.620393675010e+03 -7.557062503714e+03 2.448889318921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11454 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686147129. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.53D-14 1.00D-09 XBig12= 1.41D+02 5.11D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.53D-14 1.00D-09 XBig12= 2.92D+01 1.23D+00. 111 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 2.21D-01 6.21D-02. 111 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 1.05D-03 2.95D-03. 111 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 3.27D-06 1.19D-04. 90 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 5.92D-09 5.05D-06. 27 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 7.11D-12 1.90D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.00D-09 XBig12= 8.71D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.50D-15 Solved reduced A of dimension 675 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.415 7.363 228.318 8.039 -0.895 220.781 255.889 1.063 237.821 9.830 -4.303 244.037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23155.600S Fri Feb 2 19:24:45 2024 -101.56924 -77.21312 -19.18131 -19.16812 -19.16650 -19.10485 -19.10235 -14.35530 -10.29113 -10.26630 -10.24286 -10.22723 -10.22572 -10.20819 -10.20330 -10.17690 -10.15808 -10.15779 -9.48359 -7.24832 -7.23831 -7.23808 -6.69294 -4.85568 -4.85519 -4.85323 -1.12411 -1.06646 -1.05178 -1.05094 -0.98996 -0.94859 -0.89020 -0.79669 -0.77290 -0.75541 -0.73230 -0.71830 -0.71219 -0.65728 -0.64364 -0.62979 -0.57759 -0.55580 -0.53702 -0.52998 -0.50635 -0.49340 -0.49157 -0.48158 -0.46714 -0.46494 -0.45480 -0.44815 -0.44624 -0.44197 -0.43619 -0.42685 -0.42127 -0.40622 -0.40107 -0.39385 -0.38650 -0.38182 -0.37917 -0.37200 -0.36639 -0.36618 -0.36135 -0.34928 -0.34777 -0.34285 -0.33377 -0.33001 -0.31976 -0.31187 -0.28208 -0.25869 -0.25170 -0.02825 -0.01292 -0.00128 0.00899 0.01517 0.01756 0.02713 0.02961 0.03374 0.03558 0.04152 0.04406 0.05070 0.05406 0.05708 0.06336 0.06738 0.07345 0.07514 0.07582 0.08179 0.08525 0.08959 0.09299 0.09533 0.09957 0.10123 0.10520 0.10736 0.11116 0.11384 0.11545 0.12003 0.12285 0.12602 0.13025 0.13375 0.13505 0.13604 0.14405 0.14741 0.15249 0.15419 0.15929 0.16004 0.16384 0.16846 0.17278 0.17481 0.18068 0.18456 0.18598 0.18739 0.19289 0.19636 0.20010 0.20517 0.20783 0.21128 0.21572 0.21886 0.22066 0.22642 0.22768 0.23182 0.23784 0.24367 0.24658 0.25248 0.25619 0.26148 0.26533 0.26716 0.27175 0.27331 0.27621 0.28168 0.28505 0.28858 0.29482 0.29720 0.30146 0.30456 0.30759 0.31243 0.31722 0.32640 0.32957 0.33354 0.33718 0.33983 0.34704 0.35233 0.35629 0.35884 0.36181 0.36755 0.37518 0.38430 0.38995 0.39778 0.40196 0.41028 0.41729 0.42438 0.42624 0.42938 0.44198 0.44787 0.45518 0.46023 0.46862 0.47392 0.48486 0.48906 0.49573 0.49975 0.50286 0.51067 0.51145 0.52191 0.52323 0.53105 0.53819 0.54291 0.55076 0.55388 0.56988 0.57391 0.58524 0.58846 0.59475 0.60588 0.61011 0.62171 0.63121 0.64141 0.64561 0.64629 0.65553 0.65777 0.66312 0.66917 0.67596 0.67907 0.68825 0.69563 0.70338 0.70830 0.71421 0.71666 0.72331 0.73535 0.73668 0.74028 0.75024 0.75961 0.76478 0.77519 0.78027 0.78588 0.79089 0.80497 0.80903 0.82841 0.84988 0.86681 0.87292 0.89227 0.89463 0.90494 0.92108 0.92806 0.93057 0.93606 0.94020 0.95564 0.97387 0.98290 0.98385 1.00275 1.02259 1.03735 1.04287 1.04803 1.06528 1.07752 1.08131 1.08749 1.11293 1.12463 1.12780 1.13773 1.14762 1.16068 1.16871 1.17760 1.18999 1.21202 1.21816 1.22560 1.23856 1.25151 1.25989 1.26985 1.27453 1.28599 1.30548 1.31172 1.32985 1.34217 1.35238 1.36796 1.38272 1.38735 1.41268 1.42168 1.43250 1.44102 1.45503 1.45902 1.46299 1.47504 1.47974 1.49588 1.50766 1.51151 1.52425 1.53161 1.54310 1.54365 1.56044 1.56605 1.56827 1.57167 1.57566 1.58078 1.59834 1.60562 1.61111 1.62100 1.62748 1.63518 1.63692 1.64196 1.66803 1.67406 1.68217 1.68976 1.69269 1.69865 1.70302 1.71057 1.72570 1.73315 1.74754 1.76595 1.76886 1.78043 1.78750 1.79878 1.80688 1.81242 1.82815 1.82930 1.84153 1.85115 1.85402 1.85761 1.88426 1.89830 1.90428 1.92117 1.93106 1.94733 1.96502 1.97618 1.99522 2.01892 2.02769 2.05748 2.06915 2.08138 2.10004 2.11987 2.12840 2.13544 2.16789 2.17134 2.19118 2.20655 2.22840 2.23218 2.23801 2.25499 2.28109 2.28957 2.31459 2.32656 2.35661 2.36185 2.36663 2.39198 2.42318 2.44090 2.44675 2.46366 2.46980 2.47460 2.49076 2.49183 2.49431 2.50796 2.51705 2.52321 2.54620 2.55073 2.55371 2.56318 2.57370 2.57923 2.58669 2.59392 2.61643 2.62262 2.62933 2.64038 2.64217 2.65064 2.66698 2.67456 2.69407 2.69958 2.70818 2.71056 2.72179 2.74658 2.77069 2.78033 2.79275 2.79603 2.81048 2.81521 2.84894 2.85538 2.86452 2.87996 2.88994 2.91491 2.92064 2.92807 2.93748 2.93826 2.95169 2.96011 2.96793 2.97513 3.00159 3.01351 3.02876 3.04337 3.05561 3.06666 3.08669 3.09587 3.10404 3.11994 3.14471 3.17499 3.22108 3.23531 3.27015 3.29922 3.32535 3.35821 3.41803 3.46201 3.46740 3.50782 3.52524 3.60372 3.62705 3.70365 3.78264 3.78657 3.79898 3.80793 3.81057 3.81404 3.82322 3.83054 3.83246 3.83947 3.85424 3.86851 3.89412 3.99736 4.01643 4.04936 4.05903 4.19538 4.24837 4.25653 4.28207 4.87188 4.96236 4.99304 5.02687 5.05840 5.06409 5.08633 5.11910 5.17112 5.18491 5.21607 5.27565 5.32593 5.46060 5.50221 5.62722 5.80892 7.33871 9.80904 13.96978 14.00262 14.15145 23.58197 23.85823 23.89046 23.91236 23.91944 23.92675 23.97365 23.99760 24.01672 24.20861 25.92319 26.19867 26.71785 35.56720 49.88992 49.92335 49.93532 49.95268 50.05367 163.44245 215.80805 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 Cl P O O O O O N 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 0.452114 0.371235 -0.056399 -0.323219 -0.197425 -0.249613 -0.263566 0.247881 -0.201382 -0.252960 -1.077339 -0.477618 -0.449080 1.782795 -1.210573 -0.929599 -0.380518 -0.223145 0.187557 0.169046 0.196962 0.178716 0.158565 0.149172 0.160793 0.169364 0.159980 0.150944 0.206784 0.209209 0.183256 0.207085 0.188342 0.189239 0.190840 0.189153 0.193404 -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 Cl P O O O O O N C C C C C C C C C C 0.452114 0.371235 -0.056399 -0.323219 -0.197425 -0.249613 -0.263566 0.247881 0.155221 0.122717 -1.077339 -0.009088 0.031209 1.782795 -1.210573 -0.330351 0.204148 0.350254 -0.00000 -1.72249565e+00 -8.66570732e-01 3.90379171e-01 2.47414680e+02 7.36319783e+00 2.28318123e+02 8.03911425e+00 -8.94508586e-01 2.20780550e+02 -9.2991 -0.0002 0.0010 0.0018 3.4477 12.1470 28.0592 36.9784 46.0420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3734 36.6732 45.9679 49.4366 58.3783 65.9988 84.9324 99.9367 108.7167 117.9212 125.2896 141.6784 148.2436 159.3135 163.3620 173.3507 200.7583 209.6704 221.4095 232.2976 243.4381 289.1077 300.5175 333.0196 343.3213 364.0395 397.5817 408.3468 441.1192 462.0846 490.4501 510.4254 522.7454 567.3937 631.8209 679.1131 703.2424 740.1283 786.7867 799.1299 803.3879 824.1205 837.4266 951.0311 977.9853 1001.0904 1024.2205 1033.5678 1041.0076 1060.5175 1076.5784 1092.9003 1099.4080 1117.2175 1170.9635 1176.6192 1183.2190 1194.1156 1198.8969 1214.0909 1234.3051 1240.5129 1313.3039 1341.0711 1380.9023 1396.0126 1404.6261 1416.5143 1418.5056 1461.2161 1468.6154 1471.9185 1475.1835 1476.4955 1479.3355 1480.3388 1482.2770 1484.0271 1484.5029 1485.2562 1489.4419 1490.6236 1503.4909 1512.0333 1637.1360 1729.3557 3027.7014 3032.1334 3032.9230 3047.2367 3054.0403 3060.2514 3068.0716 3086.9588 3089.1264 3090.6946 3099.8306 3114.3196 3119.9172 3129.2663 3130.1060 3146.1063 3152.0257 3158.3253 3162.6821 4.1779 4.3966 4.3783 3.2008 4.1448 3.5045 3.4957 3.0596 1.9922 1.6897 2.1335 3.0573 1.9421 1.5870 2.1044 1.5446 3.8561 3.3298 1.3204 3.1130 1.4510 6.4678 5.2207 3.1512 4.4349 3.1884 6.0576 6.1745 2.9198 6.2961 8.0491 5.8048 4.5307 4.5131 3.9369 5.8142 7.7623 8.8556 1.8129 3.0331 1.2561 8.1506 2.3530 2.1920 2.6976 6.7284 10.1835 2.9016 5.9801 1.5898 2.0154 2.0574 1.7994 1.7557 1.2541 2.5817 1.2534 1.3588 1.3794 3.6383 3.0049 8.8892 1.4133 1.2911 1.2510 1.2689 1.2837 1.2520 1.2470 1.0746 1.1024 1.3042 1.1204 1.0912 1.0710 1.1105 1.0501 1.0485 1.0713 1.0595 1.1320 1.0641 1.1084 1.4421 7.6402 9.5909 1.0351 1.0406 1.0375 1.0294 1.0678 1.0282 1.0621 1.0990 1.1023 1.1016 1.1007 1.0955 1.1065 1.1022 1.1092 1.0994 1.1089 1.1073 1.1087 0.0018 0.0035 0.0055 0.0046 0.0083 0.0090 0.0149 0.0180 0.0139 0.0138 0.0197 0.0362 0.0251 0.0237 0.0331 0.0273 0.0916 0.0862 0.0381 0.0990 0.0507 0.3185 0.2778 0.2059 0.3080 0.2490 0.5642 0.6066 0.3347 0.7921 1.1407 0.8911 0.7295 0.8560 0.9260 1.5799 2.2618 2.8581 0.6612 1.1412 0.4776 3.2615 0.9722 1.1681 1.5202 3.9729 6.2941 1.8263 3.8183 1.0535 1.3763 1.4479 1.2814 1.2911 1.0131 2.1059 1.0339 1.1415 1.1682 3.1597 2.6973 8.0596 1.4362 1.3680 1.4055 1.4570 1.4922 1.4802 1.4784 1.3519 1.4009 1.6648 1.4365 1.4015 1.3810 1.4339 1.3593 1.3605 1.3910 1.3771 1.4795 1.3930 1.4762 1.9426 12.0650 16.8997 5.5905 5.6370 5.6228 5.6319 5.8683 5.6733 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Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] 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 0 280.53746099999984 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/octanol/ #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 Phosphamidon_E CONF125 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 0 2 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 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 544 A 526 A 526 831 544 79 79 1862.4653151723 37 37 37 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 -0.0460880515 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.224708 0.000000 3.965331 1.615578 0.000000 3.354495 4.085428 3.404502 0.000000 6.193914 1.590609 2.482702 4.341633 0.000000 4.906813 1.594669 2.474878 3.450020 2.589633 0.000000 6.139056 1.481968 2.639515 5.502617 2.538343 2.611004 0.000000 3.542835 4.505038 3.261281 2.277777 4.489302 4.670370 5.819411 0.000000 4.809743 5.348628 4.384499 2.749235 4.944606 5.423695 6.743770 1.472485 0.000000 3.762163 5.008700 3.533368 3.636423 5.065481 5.518952 6.099383 1.472209 2.511660 0.000000 2.743474 3.873773 2.756632 1.237104 4.208756 3.680399 5.217668 1.344468 2.422476 2.491044 0.000000 5.058678 6.674561 5.652205 3.336773 6.389804 6.532352 8.090140 2.488757 1.527099 3.346219 3.218712 0.000000 4.910252 4.697790 3.378322 4.536398 4.511551 5.609231 5.600283 2.503650 3.258397 1.527019 3.450722 4.421570 0.000000 1.755999 3.614858 2.298369 2.369360 4.459571 3.520660 4.682280 2.441918 3.804347 2.873449 1.511169 4.546413 3.706865 0.000000 2.710062 2.691185 1.401980 3.260365 3.816580 2.955969 3.504626 3.284752 4.637583 3.475060 2.509490 5.628753 3.794752 1.332669 0.000000 3.234753 3.320915 2.446953 4.623774 4.716222 3.642745 3.531620 4.695336 6.092132 4.642323 3.936655 7.028189 4.833175 2.553497 1.486277 0.000000 6.071909 2.664699 2.971651 3.619936 1.459285 3.135273 3.907038 3.711801 3.798142 4.534551 3.628844 5.219898 4.165084 4.365430 4.154850 5.370336 0.000000 6.095317 2.657658 3.869366 4.568383 3.422135 1.455439 3.132417 6.044894 6.666857 6.961399 5.016022 7.716896 7.023406 4.878037 4.308992 4.734168 4.054961 0.000000 5.204464 4.974887 4.320024 2.457724 4.425292 4.900535 6.422050 2.089599 1.090363 3.350010 2.560223 2.166165 3.884079 4.032560 4.748086 6.234302 3.135676 6.011286 0.000000 5.581479 5.678431 4.717250 3.738627 5.069391 6.014944 6.989889 2.077957 1.091158 2.556707 3.260001 2.167354 2.878787 4.491604 5.151414 6.564198 3.924950 7.275979 1.760714 0.000000 2.997585 5.048737 3.457042 3.832809 5.428447 5.510002 6.013123 2.096850 3.389217 1.089195 2.612206 4.043616 2.160265 2.417862 3.012448 3.961652 5.124216 6.956497 4.167293 3.606404 0.000000 4.328323 6.074694 4.622316 4.262804 6.031371 6.527413 7.184835 2.073993 2.608995 1.093432 3.236328 3.025236 2.167062 3.761303 4.507463 5.633009 5.354761 7.954965 3.638377 2.498735 1.752366 0.000000 6.130462 7.380984 6.490910 4.116983 6.906642 7.224973 8.817668 3.427826 2.160877 4.261509 4.168667 1.093925 5.150481 5.566841 6.599367 8.030237 5.609621 8.325124 2.504247 2.498210 5.053861 3.863850 0.000000 5.025620 7.217672 6.014572 4.032658 7.026622 7.193726 8.567448 2.756550 2.174229 3.144760 3.645306 1.093708 4.325091 4.744978 5.857018 7.164016 5.957462 8.458976 3.077744 2.524315 3.752990 2.511595 1.771398 0.000000 4.614195 6.672380 5.707055 2.878414 6.567897 6.283729 8.106045 2.768433 2.169219 3.826934 3.036137 1.092531 5.055412 4.317857 5.508467 6.867572 5.458123 7.389133 2.510888 3.074836 4.306793 3.659851 1.772725 1.775052 0.000000 4.801376 3.741558 2.484742 4.414904 3.671934 4.811782 4.540187 2.802325 3.736767 2.170530 3.373324 5.046133 1.090878 3.385127 3.118599 4.077775 3.628384 6.199664 4.124694 3.521949 2.504196 3.075413 5.806845 5.104762 5.540735 0.000000 5.402818 5.502823 4.150478 5.523679 5.393954 6.514172 6.222985 3.433546 4.183130 2.154415 4.376720 5.178124 1.094071 4.419399 4.434735 5.237675 5.179618 7.929521 4.906683 3.711236 2.492437 2.478480 5.896030 4.884885 5.852984 1.773053 0.000000 5.745130 5.023149 3.939925 4.779557 4.481674 5.933406 5.993649 2.773756 3.018332 2.179580 3.870036 4.257994 1.093292 4.452177 4.584820 5.728467 3.902749 7.283906 3.552906 2.333247 3.076767 2.537408 4.784393 4.270348 5.043203 1.773966 1.767061 0.000000 4.045052 3.513870 2.645574 5.378037 4.787346 4.243407 3.437787 5.073026 6.466829 4.756357 4.557027 7.506546 4.645146 3.272965 2.117890 1.093714 5.576203 5.329266 6.670483 6.773130 4.097064 5.744955 8.491444 7.573863 7.487342 3.817452 4.879059 5.564066 0.000000 3.908625 3.125858 2.804355 4.934407 4.678073 3.227942 3.097357 5.403015 6.716079 5.547322 4.486424 7.683015 5.691176 3.217597 2.130740 1.095332 5.495764 4.053976 6.699239 7.241732 4.952805 6.568631 8.645615 7.934040 7.444261 4.848786 6.174852 6.499177 1.767189 0.000000 2.769455 4.352262 3.371879 4.949008 5.729412 4.471148 4.597423 5.023181 6.463394 4.891178 4.247141 7.204683 5.316514 2.742375 2.141207 1.088603 6.259816 5.515069 6.713759 6.999458 4.034729 5.767089 8.256375 7.230537 6.961719 4.723590 5.623042 6.288010 1.780124 1.771825 0.000000 5.779104 2.871589 3.226281 2.966699 2.103680 2.739685 4.238282 3.689938 3.709779 4.789266 3.326579 4.957020 4.752831 4.184207 4.163798 5.428258 1.090282 3.558291 2.872223 4.106802 5.316088 5.579809 5.339381 5.807546 4.997214 4.287319 5.819960 4.571524 5.836975 5.466141 6.235422 0.000000 5.571970 3.016112 2.722237 3.368370 2.090323 3.643001 4.284641 2.846136 2.985174 3.529110 3.075361 4.486200 3.127710 3.887151 3.818602 5.129388 1.089310 4.795988 2.570550 2.992320 4.211648 4.316069 4.947489 5.105739 4.861837 2.731495 4.164071 2.841194 5.274943 5.470416 5.943025 1.793550 0.000000 7.129066 3.522741 3.983778 4.532728 2.041109 4.029298 4.571939 4.525710 4.336864 5.298310 4.605674 5.730038 4.773498 5.430995 5.219608 6.399170 1.088140 4.722358 3.603339 4.280249 5.998579 6.017489 5.938491 6.504512 6.066912 4.318871 5.737733 4.293191 6.530491 6.497693 7.314991 1.787491 1.788054 0.000000 6.435230 2.932350 4.192866 5.405120 3.944719 2.097324 2.884304 6.750844 7.512921 7.518146 5.710909 8.591533 7.505634 5.312884 4.540728 4.620915 4.840142 1.090947 6.936854 8.089183 7.398178 8.555172 9.259896 9.265525 8.270134 6.597378 8.324626 7.858801 5.136298 3.760635 5.397010 4.497376 5.533375 5.505522 0.000000 6.006717 3.526913 4.480638 4.424474 4.270352 2.037601 4.139811 6.223924 6.785000 7.269530 5.079107 7.657860 7.539027 5.008025 4.678015 5.143478 4.635090 1.088106 6.101294 7.518427 7.237378 8.203472 8.248909 8.434122 7.188779 6.809130 8.479228 7.811411 5.897010 4.470822 5.765252 3.921740 5.331009 5.321453 1.788198 0.000000 6.938728 2.938730 4.334306 5.007438 3.196973 2.099822 3.390593 6.389505 6.822775 7.345990 5.504774 7.940483 7.268796 5.585757 5.032513 5.578050 3.788388 1.091878 6.055269 7.340094 7.484544 8.316896 8.433743 8.753862 7.695854 6.452988 8.207469 7.376972 6.061785 4.962300 6.434978 3.340087 4.703630 4.227495 1.793761 1.786280 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6125,2.8574,-.5936;2.341,-.4235,.3566;.9274,.1791,.8553;-1.0758,-.1973,-1.8716;2.0881,-1.9871,.5026;2.3027,-.0394,-1.1906;3.5491,-.0002,1.1033;-2.1541,-.5746,.0989;-2.7662,-1.8087,-.4211;-2.5379,-.1575,1.4576;-1.3421,.1297,-.7086;-4.057,-1.5313,-1.1885;-1.7836,-.9088,2.5524;-.7387,1.3992,-.1536;.4057,1.4386,.5282;1.168,2.6072,1.0404;.9266,-2.6357,-.0972;3.4899,-.1544,-2.0247;-2.039,-2.3084,-1.0618;-2.9586,-2.4613,.4319;-2.3765,.915,1.5578;-3.6144,-.3253,1.5504;-4.4917,-2.4714,-1.5406;-4.7933,-1.0333,-.5513;-3.8618,-.8966,-2.0561;-.7135,-.7035,2.4992;-2.1499,-.5889,3.5324;-1.9361,-1.9886,2.4752;1.3753,2.4674,2.1052;2.1296,2.6908,.5227;.619,3.5366,.8995;.8317,-2.3503,-1.1452;.0319,-2.3611,.4601;1.1129,-3.7045,-.0129;4.2802,.4935,-1.6428;3.1822,.1702,-3.0166;3.8283,-1.1919,-2.0586; 0.4545964 0.2714867 0.2294355 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= 526 RedAO= T EigKep= 1.57D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35563005398 -1625.35563005 1 1.620393674955e+03 -7.557062503366e+03 2.448889318629e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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. PT285.700S Fri Feb 2 19:25:24 2024 -101.56924 -77.21312 -19.18131 -19.16812 -19.16650 -19.10485 -19.10235 -14.35530 -10.29113 -10.26630 -10.24286 -10.22723 -10.22572 -10.20819 -10.20330 -10.17690 -10.15808 -10.15779 -9.48359 -7.24832 -7.23831 -7.23808 -6.69294 -4.85568 -4.85519 -4.85323 -1.12411 -1.06646 -1.05178 -1.05094 -0.98996 -0.94859 -0.89020 -0.79669 -0.77290 -0.75541 -0.73230 -0.71830 -0.71219 -0.65728 -0.64364 -0.62979 -0.57759 -0.55580 -0.53702 -0.52998 -0.50635 -0.49340 -0.49157 -0.48158 -0.46714 -0.46494 -0.45480 -0.44815 -0.44624 -0.44197 -0.43619 -0.42685 -0.42127 -0.40622 -0.40107 -0.39385 -0.38650 -0.38182 -0.37917 -0.37200 -0.36639 -0.36618 -0.36135 -0.34928 -0.34777 -0.34285 -0.33377 -0.33001 -0.31976 -0.31187 -0.28208 -0.25869 -0.25170 -0.02825 -0.01292 -0.00128 0.00899 0.01517 0.01756 0.02713 0.02961 0.03374 0.03558 0.04152 0.04406 0.05070 0.05406 0.05708 0.06336 0.06738 0.07345 0.07514 0.07582 0.08179 0.08525 0.08959 0.09299 0.09533 0.09957 0.10123 0.10520 0.10736 0.11116 0.11384 0.11545 0.12003 0.12285 0.12602 0.13025 0.13375 0.13505 0.13604 0.14405 0.14741 0.15249 0.15419 0.15929 0.16004 0.16384 0.16846 0.17278 0.17481 0.18068 0.18456 0.18598 0.18739 0.19289 0.19636 0.20010 0.20517 0.20783 0.21128 0.21572 0.21886 0.22066 0.22642 0.22768 0.23182 0.23784 0.24367 0.24658 0.25248 0.25619 0.26148 0.26533 0.26716 0.27175 0.27331 0.27621 0.28168 0.28505 0.28858 0.29482 0.29720 0.30146 0.30456 0.30759 0.31243 0.31722 0.32640 0.32957 0.33354 0.33718 0.33983 0.34704 0.35233 0.35629 0.35884 0.36181 0.36755 0.37518 0.38430 0.38995 0.39778 0.40196 0.41028 0.41729 0.42438 0.42624 0.42938 0.44198 0.44787 0.45518 0.46023 0.46862 0.47392 0.48486 0.48906 0.49573 0.49975 0.50286 0.51067 0.51145 0.52191 0.52323 0.53105 0.53819 0.54291 0.55076 0.55388 0.56988 0.57391 0.58524 0.58846 0.59475 0.60588 0.61011 0.62171 0.63121 0.64141 0.64561 0.64629 0.65553 0.65777 0.66312 0.66917 0.67596 0.67907 0.68825 0.69563 0.70338 0.70830 0.71421 0.71666 0.72331 0.73535 0.73668 0.74028 0.75024 0.75961 0.76478 0.77519 0.78027 0.78588 0.79089 0.80497 0.80903 0.82841 0.84988 0.86681 0.87292 0.89227 0.89463 0.90494 0.92108 0.92806 0.93057 0.93606 0.94020 0.95564 0.97387 0.98290 0.98385 1.00275 1.02259 1.03735 1.04287 1.04803 1.06528 1.07752 1.08131 1.08749 1.11293 1.12463 1.12780 1.13773 1.14762 1.16068 1.16871 1.17760 1.18999 1.21202 1.21816 1.22560 1.23856 1.25151 1.25989 1.26985 1.27453 1.28599 1.30548 1.31172 1.32985 1.34217 1.35238 1.36796 1.38272 1.38735 1.41268 1.42168 1.43250 1.44102 1.45503 1.45902 1.46299 1.47504 1.47974 1.49588 1.50766 1.51151 1.52425 1.53161 1.54310 1.54365 1.56044 1.56605 1.56827 1.57167 1.57566 1.58078 1.59834 1.60562 1.61111 1.62100 1.62748 1.63518 1.63692 1.64196 1.66803 1.67406 1.68217 1.68976 1.69269 1.69865 1.70302 1.71057 1.72570 1.73315 1.74754 1.76595 1.76886 1.78043 1.78750 1.79878 1.80688 1.81242 1.82815 1.82930 1.84153 1.85115 1.85402 1.85761 1.88426 1.89830 1.90428 1.92117 1.93106 1.94733 1.96502 1.97618 1.99522 2.01892 2.02769 2.05748 2.06915 2.08138 2.10004 2.11987 2.12840 2.13544 2.16789 2.17134 2.19118 2.20655 2.22840 2.23218 2.23801 2.25499 2.28109 2.28957 2.31459 2.32656 2.35661 2.36185 2.36663 2.39198 2.42318 2.44090 2.44675 2.46366 2.46980 2.47460 2.49076 2.49183 2.49431 2.50796 2.51705 2.52321 2.54620 2.55073 2.55371 2.56318 2.57370 2.57923 2.58669 2.59392 2.61643 2.62262 2.62933 2.64038 2.64217 2.65064 2.66698 2.67456 2.69407 2.69958 2.70818 2.71056 2.72179 2.74658 2.77069 2.78033 2.79275 2.79603 2.81048 2.81521 2.84894 2.85538 2.86452 2.87996 2.88994 2.91491 2.92064 2.92807 2.93748 2.93826 2.95169 2.96011 2.96793 2.97513 3.00159 3.01351 3.02876 3.04337 3.05561 3.06666 3.08669 3.09587 3.10404 3.11994 3.14471 3.17499 3.22108 3.23531 3.27015 3.29922 3.32535 3.35821 3.41803 3.46201 3.46740 3.50782 3.52524 3.60372 3.62705 3.70365 3.78264 3.78657 3.79898 3.80793 3.81057 3.81404 3.82322 3.83054 3.83246 3.83947 3.85424 3.86851 3.89412 3.99736 4.01643 4.04936 4.05903 4.19538 4.24837 4.25653 4.28207 4.87188 4.96236 4.99304 5.02687 5.05840 5.06409 5.08633 5.11910 5.17112 5.18491 5.21607 5.27565 5.32593 5.46060 5.50221 5.62722 5.80892 7.33871 9.80904 13.96978 14.00262 14.15145 23.58197 23.85823 23.89046 23.91236 23.91944 23.92675 23.97365 23.99760 24.01672 24.20861 25.92319 26.19867 26.71785 35.56720 49.88992 49.92335 49.93532 49.95268 50.05367 163.44245 215.80805 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 Cl P O O O O O N 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 0.452114 0.371235 -0.056399 -0.323219 -0.197425 -0.249613 -0.263566 0.247881 -0.201382 -0.252960 -1.077339 -0.477618 -0.449080 1.782795 -1.210573 -0.929599 -0.380518 -0.223145 0.187557 0.169046 0.196962 0.178716 0.158565 0.149172 0.160793 0.169364 0.159980 0.150944 0.206784 0.209209 0.183256 0.207085 0.188342 0.189239 0.190840 0.189153 0.193404 -0.00000 -4.3781 -2.2026 0.9922 5.0004 -125.0309 -110.5239 -127.9292 8.6492 -24.8788 5.3824 -3.8696 10.6374 -6.7679 8.6492 -24.8788 5.3824 -63.2761 -21.1853 5.6284 6.8792 -12.3434 -61.1100 14.1176 1.6733 -0.5035 8.4750 -4004.1760 -1843.2090 -1171.2039 37.2313 -298.8521 9.6730 25.9720 -96.9928 2.9130 -949.8469 -816.4034 -523.4171 18.3254 -1.3609 -3.6764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2024-02-02T00:00:00.000 0 Wavefunction Phosphamidon_E CONF125 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3556301 RMSD=4.291e-09 Dipole=-1.4553772,1.3225279,-0.0559371 Quadrupole=4.1462634,10.4572971,-14.6035605,-2.0886714,16.440242,-1.7369432 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.2034413074 -2.2433788957 1.3084404466 0 2.1040150784 -0.3170147264 -0.9348850596 0 0.499488947 -0.4922048533 -1.0048696455 0 -0.5253427601 0.5606007123 2.0662793478 0 2.263604652 1.2448715434 -1.1899946687 0 2.3721247629 -0.6151387882 0.6085555948 0 2.9055806382 -1.1061444613 -1.8997670304 0 -1.9390747818 1.1671615367 0.3864831114 0 -2.026016489 2.5454722836 0.8972803041 0 -2.7686174354 0.8325081349 -0.7828184289 0 -1.1696301971 0.2843688755 1.0469581115 0 -3.0920715942 2.6910174964 1.9809656699 0 -2.1539734837 1.285910148 -2.105098827 0 -1.1097838666 -1.1263795045 0.5085905616 0 -0.2439122597 -1.5278647991 -0.4215082249 0 0.0019788104 -2.8877715168 -0.9685103312 0 1.5285190242 2.2299190121 -0.4033291418 0 3.7215212246 -0.8260104343 1.111512636 0 -1.046519586 2.830799042 1.2820731575 0 -2.2492974389 3.1938470806 0.0485271057 0 -2.9423149849 -0.2426414874 -0.7978914847 0 -3.741386222 1.3078740685 -0.6300412151 0 -3.1407292678 3.7299852084 2.319860962 0 -4.0786004809 2.4100911754 1.6014413066 0 -2.8574016862 2.0594526082 2.8410122795 0 -1.2079855551 0.7751846668 -2.2902476526 0 -2.8401717924 1.0528603762 -2.9247402893 0 -1.9761573596 2.3645971447 -2.11521517 0 -0.0497310936 -2.855050645 -2.060510807 0 1.0043981584 -3.233097586 -0.6934520946 0 -0.724691338 -3.6071681172 -0.5950447925 0 1.6393901384 2.0242096263 0.6616151512 0 0.4784643494 2.2119772303 -0.6925689488 0 1.9735715016 3.1917624005 -0.6499747662 0 4.1715905885 -1.6923724825 0.6246666097 0 3.6101581117 -1.0081613225 2.1784681714 0 4.3298482704 0.0653660843 0.945430468 Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2034,-2.2434,1.3084;2.104,-.317,-.9349;.4995,-.4922,-1.0049;-.5253,.5606,2.0663;2.2636,1.2449,-1.19;2.3721,-.6151,.6086;2.9056,-1.1061,-1.8998;-1.9391,1.1672,.3865;-2.026,2.5455,.8973;-2.7686,.8325,-.7828;-1.1696,.2844,1.047;-3.0921,2.691,1.981;-2.154,1.2859,-2.1051;-1.1098,-1.1264,.5086;-.2439,-1.5279,-.4215;.002,-2.8878,-.9685;1.5285,2.2299,-.4033;3.7215,-.826,1.1115;-1.0465,2.8308,1.2821;-2.2493,3.1938,.0485;-2.9423,-.2426,-.7979;-3.7414,1.3079,-.63;-3.1407,3.73,2.3199;-4.0786,2.4101,1.6014;-2.8574,2.0595,2.841;-1.208,.7752,-2.2902;-2.8402,1.0529,-2.9247;-1.9762,2.3646,-2.1152;-.0497,-2.8551,-2.0605;1.0044,-3.2331,-.6935;-.7247,-3.6072,-.595;1.6394,2.0242,.6616;.4785,2.212,-.6926;1.9736,3.1918,-.65;4.1716,-1.6924,.6247;3.6102,-1.0082,2.1785;4.3298,.0654,.9454; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/octanol/ #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 Phosphamidon_E CONF125 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 0 2 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 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 544 A 526 A 526 831 544 79 79 1862.4653151723 37 37 37 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 -0.0460880515 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.224708 0.000000 3.965331 1.615578 0.000000 3.354495 4.085428 3.404502 0.000000 6.193914 1.590609 2.482702 4.341633 0.000000 4.906813 1.594669 2.474878 3.450020 2.589633 0.000000 6.139056 1.481968 2.639515 5.502617 2.538343 2.611004 0.000000 3.542835 4.505038 3.261281 2.277777 4.489302 4.670370 5.819411 0.000000 4.809743 5.348628 4.384499 2.749235 4.944606 5.423695 6.743770 1.472485 0.000000 3.762163 5.008700 3.533368 3.636423 5.065481 5.518952 6.099383 1.472209 2.511660 0.000000 2.743474 3.873773 2.756632 1.237104 4.208756 3.680399 5.217668 1.344468 2.422476 2.491044 0.000000 5.058678 6.674561 5.652205 3.336773 6.389804 6.532352 8.090140 2.488757 1.527099 3.346219 3.218712 0.000000 4.910252 4.697790 3.378322 4.536398 4.511551 5.609231 5.600283 2.503650 3.258397 1.527019 3.450722 4.421570 0.000000 1.755999 3.614858 2.298369 2.369360 4.459571 3.520660 4.682280 2.441918 3.804347 2.873449 1.511169 4.546413 3.706865 0.000000 2.710062 2.691185 1.401980 3.260365 3.816580 2.955969 3.504626 3.284752 4.637583 3.475060 2.509490 5.628753 3.794752 1.332669 0.000000 3.234753 3.320915 2.446953 4.623774 4.716222 3.642745 3.531620 4.695336 6.092132 4.642323 3.936655 7.028189 4.833175 2.553497 1.486277 0.000000 6.071909 2.664699 2.971651 3.619936 1.459285 3.135273 3.907038 3.711801 3.798142 4.534551 3.628844 5.219898 4.165084 4.365430 4.154850 5.370336 0.000000 6.095317 2.657658 3.869366 4.568383 3.422135 1.455439 3.132417 6.044894 6.666857 6.961399 5.016022 7.716896 7.023406 4.878037 4.308992 4.734168 4.054961 0.000000 5.204464 4.974887 4.320024 2.457724 4.425292 4.900535 6.422050 2.089599 1.090363 3.350010 2.560223 2.166165 3.884079 4.032560 4.748086 6.234302 3.135676 6.011286 0.000000 5.581479 5.678431 4.717250 3.738627 5.069391 6.014944 6.989889 2.077957 1.091158 2.556707 3.260001 2.167354 2.878787 4.491604 5.151414 6.564198 3.924950 7.275979 1.760714 0.000000 2.997585 5.048737 3.457042 3.832809 5.428447 5.510002 6.013123 2.096850 3.389217 1.089195 2.612206 4.043616 2.160265 2.417862 3.012448 3.961652 5.124216 6.956497 4.167293 3.606404 0.000000 4.328323 6.074694 4.622316 4.262804 6.031371 6.527413 7.184835 2.073993 2.608995 1.093432 3.236328 3.025236 2.167062 3.761303 4.507463 5.633009 5.354761 7.954965 3.638377 2.498735 1.752366 0.000000 6.130462 7.380984 6.490910 4.116983 6.906642 7.224973 8.817668 3.427826 2.160877 4.261509 4.168667 1.093925 5.150481 5.566841 6.599367 8.030237 5.609621 8.325124 2.504247 2.498210 5.053861 3.863850 0.000000 5.025620 7.217672 6.014572 4.032658 7.026622 7.193726 8.567448 2.756550 2.174229 3.144760 3.645306 1.093708 4.325091 4.744978 5.857018 7.164016 5.957462 8.458976 3.077744 2.524315 3.752990 2.511595 1.771398 0.000000 4.614195 6.672380 5.707055 2.878414 6.567897 6.283729 8.106045 2.768433 2.169219 3.826934 3.036137 1.092531 5.055412 4.317857 5.508467 6.867572 5.458123 7.389133 2.510888 3.074836 4.306793 3.659851 1.772725 1.775052 0.000000 4.801376 3.741558 2.484742 4.414904 3.671934 4.811782 4.540187 2.802325 3.736767 2.170530 3.373324 5.046133 1.090878 3.385127 3.118599 4.077775 3.628384 6.199664 4.124694 3.521949 2.504196 3.075413 5.806845 5.104762 5.540735 0.000000 5.402818 5.502823 4.150478 5.523679 5.393954 6.514172 6.222985 3.433546 4.183130 2.154415 4.376720 5.178124 1.094071 4.419399 4.434735 5.237675 5.179618 7.929521 4.906683 3.711236 2.492437 2.478480 5.896030 4.884885 5.852984 1.773053 0.000000 5.745130 5.023149 3.939925 4.779557 4.481674 5.933406 5.993649 2.773756 3.018332 2.179580 3.870036 4.257994 1.093292 4.452177 4.584820 5.728467 3.902749 7.283906 3.552906 2.333247 3.076767 2.537408 4.784393 4.270348 5.043203 1.773966 1.767061 0.000000 4.045052 3.513870 2.645574 5.378037 4.787346 4.243407 3.437787 5.073026 6.466829 4.756357 4.557027 7.506546 4.645146 3.272965 2.117890 1.093714 5.576203 5.329266 6.670483 6.773130 4.097064 5.744955 8.491444 7.573863 7.487342 3.817452 4.879059 5.564066 0.000000 3.908625 3.125858 2.804355 4.934407 4.678073 3.227942 3.097357 5.403015 6.716079 5.547322 4.486424 7.683015 5.691176 3.217597 2.130740 1.095332 5.495764 4.053976 6.699239 7.241732 4.952805 6.568631 8.645615 7.934040 7.444261 4.848786 6.174852 6.499177 1.767189 0.000000 2.769455 4.352262 3.371879 4.949008 5.729412 4.471148 4.597423 5.023181 6.463394 4.891178 4.247141 7.204683 5.316514 2.742375 2.141207 1.088603 6.259816 5.515069 6.713759 6.999458 4.034729 5.767089 8.256375 7.230537 6.961719 4.723590 5.623042 6.288010 1.780124 1.771825 0.000000 5.779104 2.871589 3.226281 2.966699 2.103680 2.739685 4.238282 3.689938 3.709779 4.789266 3.326579 4.957020 4.752831 4.184207 4.163798 5.428258 1.090282 3.558291 2.872223 4.106802 5.316088 5.579809 5.339381 5.807546 4.997214 4.287319 5.819960 4.571524 5.836975 5.466141 6.235422 0.000000 5.571970 3.016112 2.722237 3.368370 2.090323 3.643001 4.284641 2.846136 2.985174 3.529110 3.075361 4.486200 3.127710 3.887151 3.818602 5.129388 1.089310 4.795988 2.570550 2.992320 4.211648 4.316069 4.947489 5.105739 4.861837 2.731495 4.164071 2.841194 5.274943 5.470416 5.943025 1.793550 0.000000 7.129066 3.522741 3.983778 4.532728 2.041109 4.029298 4.571939 4.525710 4.336864 5.298310 4.605674 5.730038 4.773498 5.430995 5.219608 6.399170 1.088140 4.722358 3.603339 4.280249 5.998579 6.017489 5.938491 6.504512 6.066912 4.318871 5.737733 4.293191 6.530491 6.497693 7.314991 1.787491 1.788054 0.000000 6.435230 2.932350 4.192866 5.405120 3.944719 2.097324 2.884304 6.750844 7.512921 7.518146 5.710909 8.591533 7.505634 5.312884 4.540728 4.620915 4.840142 1.090947 6.936854 8.089183 7.398178 8.555172 9.259896 9.265525 8.270134 6.597378 8.324626 7.858801 5.136298 3.760635 5.397010 4.497376 5.533375 5.505522 0.000000 6.006717 3.526913 4.480638 4.424474 4.270352 2.037601 4.139811 6.223924 6.785000 7.269530 5.079107 7.657860 7.539027 5.008025 4.678015 5.143478 4.635090 1.088106 6.101294 7.518427 7.237378 8.203472 8.248909 8.434122 7.188779 6.809130 8.479228 7.811411 5.897010 4.470822 5.765252 3.921740 5.331009 5.321453 1.788198 0.000000 6.938728 2.938730 4.334306 5.007438 3.196973 2.099822 3.390593 6.389505 6.822775 7.345990 5.504774 7.940483 7.268796 5.585757 5.032513 5.578050 3.788388 1.091878 6.055269 7.340094 7.484544 8.316896 8.433743 8.753862 7.695854 6.452988 8.207469 7.376972 6.061785 4.962300 6.434978 3.340087 4.703630 4.227495 1.793761 1.786280 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6125,2.8574,-.5936;2.341,-.4235,.3566;.9274,.1791,.8553;-1.0758,-.1973,-1.8716;2.0881,-1.9871,.5026;2.3027,-.0394,-1.1906;3.5491,-.0002,1.1033;-2.1541,-.5746,.0989;-2.7662,-1.8087,-.4211;-2.5379,-.1575,1.4576;-1.3421,.1297,-.7086;-4.057,-1.5313,-1.1885;-1.7836,-.9088,2.5524;-.7387,1.3992,-.1536;.4057,1.4386,.5282;1.168,2.6072,1.0404;.9266,-2.6357,-.0972;3.4899,-.1544,-2.0247;-2.039,-2.3084,-1.0618;-2.9586,-2.4613,.4319;-2.3765,.915,1.5578;-3.6144,-.3253,1.5504;-4.4917,-2.4714,-1.5406;-4.7933,-1.0333,-.5513;-3.8618,-.8966,-2.0561;-.7135,-.7035,2.4992;-2.1499,-.5889,3.5324;-1.9361,-1.9886,2.4752;1.3753,2.4674,2.1052;2.1296,2.6908,.5227;.619,3.5366,.8995;.8317,-2.3503,-1.1452;.0319,-2.3611,.4601;1.1129,-3.7045,-.0129;4.2802,.4935,-1.6428;3.1822,.1702,-3.0166;3.8283,-1.1919,-2.0586; 0.4545964 0.2714867 0.2294355 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= 526 RedAO= T EigKep= 1.57D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35563005399 -1625.35563005405 -0.000000000066 -1625.35563005 2 1.620393674973e+03 -7.557062503306e+03 2.448889318550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8927 253.41 0.0036 0.000 78 80 0.25585 79 80 0.63270 79 81 -0.10927 -1625.17582760 2 Singlet-A 5.5385 223.86 0.0116 0.000 77 80 0.65520 79 80 -0.11328 3 Singlet-A 5.5937 221.65 0.1073 0.000 78 80 0.59498 78 81 0.26302 79 80 -0.21694 4 Singlet-A 5.7438 215.86 0.0988 0.000 77 81 0.13769 78 80 0.21419 78 81 -0.44665 79 81 0.47767 5 Singlet-A 6.0716 204.20 0.0563 0.000 77 81 0.19298 78 80 -0.10068 78 81 0.31301 79 81 0.28521 79 82 0.48489 6 Singlet-A 6.1481 201.66 0.0771 0.000 77 81 -0.32483 78 81 -0.27184 78 82 0.12020 79 80 -0.12601 79 81 -0.21152 79 82 0.45703 7 Singlet-A 6.3525 195.17 0.0059 0.000 78 82 0.57363 78 83 0.21133 79 83 -0.31224 8 Singlet-A 6.3954 193.86 0.0556 0.000 77 80 -0.13069 77 81 -0.26401 78 81 0.12438 78 82 0.23388 79 81 0.17684 79 82 -0.11538 79 83 0.41702 79 84 0.25762 79 85 0.11147 9 Singlet-A 6.5043 190.62 0.1851 0.000 77 81 0.43956 78 81 -0.13677 78 82 0.23265 78 83 -0.20128 79 81 -0.23361 79 83 0.31478 10 Singlet-A 6.5636 188.90 0.0451 0.000 77 81 0.19295 78 82 -0.15325 78 83 0.41903 79 81 -0.11745 79 83 -0.11846 79 84 0.39555 79 86 0.10104 PT11921.400S Fri Feb 2 19:57:21 2024 -101.56924 -77.21312 -19.18131 -19.16812 -19.16650 -19.10485 -19.10235 -14.35530 -10.29113 -10.26630 -10.24286 -10.22723 -10.22572 -10.20819 -10.20330 -10.17690 -10.15808 -10.15779 -9.48359 -7.24832 -7.23831 -7.23808 -6.69294 -4.85568 -4.85519 -4.85323 -1.12411 -1.06646 -1.05178 -1.05094 -0.98996 -0.94859 -0.89020 -0.79669 -0.77290 -0.75541 -0.73230 -0.71830 -0.71219 -0.65728 -0.64364 -0.62979 -0.57759 -0.55580 -0.53702 -0.52998 -0.50635 -0.49340 -0.49157 -0.48158 -0.46714 -0.46494 -0.45480 -0.44815 -0.44624 -0.44197 -0.43619 -0.42685 -0.42127 -0.40622 -0.40107 -0.39385 -0.38650 -0.38182 -0.37917 -0.37200 -0.36639 -0.36618 -0.36135 -0.34928 -0.34777 -0.34285 -0.33377 -0.33001 -0.31976 -0.31187 -0.28208 -0.25869 -0.25170 -0.02825 -0.01292 -0.00128 0.00899 0.01517 0.01756 0.02713 0.02961 0.03374 0.03558 0.04152 0.04406 0.05070 0.05406 0.05708 0.06336 0.06738 0.07345 0.07514 0.07582 0.08179 0.08525 0.08959 0.09299 0.09533 0.09957 0.10123 0.10520 0.10736 0.11116 0.11384 0.11545 0.12003 0.12285 0.12602 0.13025 0.13375 0.13505 0.13604 0.14405 0.14741 0.15249 0.15419 0.15929 0.16004 0.16384 0.16846 0.17278 0.17481 0.18068 0.18456 0.18598 0.18739 0.19289 0.19636 0.20010 0.20517 0.20783 0.21128 0.21572 0.21886 0.22066 0.22642 0.22768 0.23182 0.23784 0.24367 0.24658 0.25248 0.25619 0.26148 0.26533 0.26716 0.27175 0.27331 0.27621 0.28168 0.28505 0.28858 0.29482 0.29720 0.30146 0.30456 0.30759 0.31243 0.31722 0.32640 0.32957 0.33354 0.33718 0.33983 0.34704 0.35233 0.35629 0.35884 0.36181 0.36755 0.37518 0.38430 0.38995 0.39778 0.40196 0.41028 0.41729 0.42438 0.42624 0.42938 0.44198 0.44787 0.45518 0.46023 0.46862 0.47392 0.48486 0.48906 0.49573 0.49975 0.50286 0.51067 0.51145 0.52191 0.52323 0.53105 0.53819 0.54291 0.55076 0.55388 0.56988 0.57391 0.58524 0.58846 0.59475 0.60588 0.61011 0.62171 0.63121 0.64141 0.64561 0.64629 0.65553 0.65777 0.66312 0.66917 0.67596 0.67907 0.68825 0.69563 0.70338 0.70830 0.71421 0.71666 0.72331 0.73535 0.73668 0.74028 0.75024 0.75961 0.76478 0.77519 0.78027 0.78588 0.79089 0.80497 0.80903 0.82841 0.84988 0.86681 0.87292 0.89227 0.89463 0.90494 0.92108 0.92806 0.93057 0.93606 0.94020 0.95564 0.97387 0.98290 0.98385 1.00275 1.02259 1.03735 1.04287 1.04803 1.06528 1.07752 1.08131 1.08749 1.11293 1.12463 1.12780 1.13773 1.14762 1.16068 1.16871 1.17760 1.18999 1.21202 1.21816 1.22560 1.23856 1.25151 1.25989 1.26985 1.27453 1.28599 1.30548 1.31172 1.32985 1.34217 1.35238 1.36796 1.38272 1.38735 1.41268 1.42168 1.43250 1.44102 1.45503 1.45902 1.46299 1.47504 1.47974 1.49588 1.50766 1.51151 1.52425 1.53161 1.54310 1.54365 1.56044 1.56605 1.56827 1.57167 1.57566 1.58078 1.59834 1.60562 1.61111 1.62100 1.62748 1.63518 1.63692 1.64196 1.66803 1.67406 1.68217 1.68976 1.69269 1.69865 1.70302 1.71057 1.72570 1.73315 1.74754 1.76595 1.76886 1.78043 1.78750 1.79878 1.80688 1.81242 1.82815 1.82930 1.84153 1.85115 1.85402 1.85761 1.88426 1.89830 1.90428 1.92117 1.93106 1.94733 1.96502 1.97618 1.99522 2.01892 2.02769 2.05748 2.06915 2.08138 2.10004 2.11987 2.12840 2.13544 2.16789 2.17134 2.19118 2.20655 2.22840 2.23218 2.23801 2.25499 2.28109 2.28957 2.31459 2.32656 2.35661 2.36185 2.36663 2.39198 2.42318 2.44090 2.44675 2.46366 2.46980 2.47460 2.49076 2.49183 2.49431 2.50796 2.51705 2.52321 2.54620 2.55073 2.55371 2.56318 2.57370 2.57923 2.58669 2.59392 2.61643 2.62262 2.62933 2.64038 2.64217 2.65064 2.66698 2.67456 2.69407 2.69958 2.70818 2.71056 2.72179 2.74658 2.77069 2.78033 2.79275 2.79603 2.81048 2.81521 2.84894 2.85538 2.86452 2.87996 2.88994 2.91491 2.92064 2.92807 2.93748 2.93826 2.95169 2.96011 2.96793 2.97513 3.00159 3.01351 3.02876 3.04337 3.05561 3.06666 3.08669 3.09587 3.10404 3.11994 3.14471 3.17499 3.22108 3.23531 3.27015 3.29922 3.32535 3.35821 3.41803 3.46201 3.46740 3.50782 3.52524 3.60372 3.62705 3.70365 3.78264 3.78657 3.79898 3.80793 3.81057 3.81404 3.82322 3.83054 3.83246 3.83947 3.85424 3.86851 3.89412 3.99736 4.01643 4.04936 4.05903 4.19538 4.24837 4.25653 4.28207 4.87188 4.96236 4.99304 5.02687 5.05840 5.06409 5.08633 5.11910 5.17112 5.18491 5.21607 5.27565 5.32593 5.46060 5.50221 5.62722 5.80892 7.33871 9.80904 13.96978 14.00262 14.15145 23.58197 23.85823 23.89046 23.91236 23.91944 23.92675 23.97365 23.99760 24.01672 24.20861 25.92319 26.19867 26.71785 35.56720 49.88992 49.92335 49.93532 49.95268 50.05367 163.44245 215.80805 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 Cl P O O O O O N 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 0.452114 0.371235 -0.056399 -0.323219 -0.197425 -0.249613 -0.263566 0.247881 -0.201382 -0.252960 -1.077339 -0.477618 -0.449080 1.782795 -1.210573 -0.929599 -0.380518 -0.223145 0.187557 0.169046 0.196962 0.178716 0.158565 0.149172 0.160793 0.169364 0.159980 0.150944 0.206784 0.209209 0.183256 0.207085 0.188342 0.189239 0.190840 0.189153 0.193404 -0.00000 -4.3781 -2.2026 0.9922 5.0004 -125.0309 -110.5239 -127.9292 8.6492 -24.8788 5.3824 -3.8696 10.6374 -6.7679 8.6492 -24.8788 5.3824 -63.2761 -21.1853 5.6284 6.8792 -12.3434 -61.1100 14.1176 1.6733 -0.5035 8.4750 -4004.1760 -1843.2090 -1171.2039 37.2313 -298.8521 9.6730 25.9720 -96.9928 2.9130 -949.8469 -816.4034 -523.4171 18.3254 -1.3609 -3.6764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2024-02-02T00:00:00.000 0 Electronic spectrum Phosphamidon_E CONF125 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3556301 RMSD=2.704e-10 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.2034413074 -2.2433788957 1.3084404466 0 2.1040150784 -0.3170147264 -0.9348850596 0 0.499488947 -0.4922048533 -1.0048696455 0 -0.5253427601 0.5606007123 2.0662793478 0 2.263604652 1.2448715434 -1.1899946687 0 2.3721247629 -0.6151387882 0.6085555948 0 2.9055806382 -1.1061444613 -1.8997670304 0 -1.9390747818 1.1671615367 0.3864831114 0 -2.026016489 2.5454722836 0.8972803041 0 -2.7686174354 0.8325081349 -0.7828184289 0 -1.1696301971 0.2843688755 1.0469581115 0 -3.0920715942 2.6910174964 1.9809656699 0 -2.1539734837 1.285910148 -2.105098827 0 -1.1097838666 -1.1263795045 0.5085905616 0 -0.2439122597 -1.5278647991 -0.4215082249 0 0.0019788104 -2.8877715168 -0.9685103312 0 1.5285190242 2.2299190121 -0.4033291418 0 3.7215212246 -0.8260104343 1.111512636 0 -1.046519586 2.830799042 1.2820731575 0 -2.2492974389 3.1938470806 0.0485271057 0 -2.9423149849 -0.2426414874 -0.7978914847 0 -3.741386222 1.3078740685 -0.6300412151 0 -3.1407292678 3.7299852084 2.319860962 0 -4.0786004809 2.4100911754 1.6014413066 0 -2.8574016862 2.0594526082 2.8410122795 0 -1.2079855551 0.7751846668 -2.2902476526 0 -2.8401717924 1.0528603762 -2.9247402893 0 -1.9761573596 2.3645971447 -2.11521517 0 -0.0497310936 -2.855050645 -2.060510807 0 1.0043981584 -3.233097586 -0.6934520946 0 -0.724691338 -3.6071681172 -0.5950447925 0 1.6393901384 2.0242096263 0.6616151512 0 0.4784643494 2.2119772303 -0.6925689488 0 1.9735715016 3.1917624005 -0.6499747662 0 4.1715905885 -1.6923724825 0.6246666097 0 3.6101581117 -1.0081613225 2.1784681714 0 4.3298482704 0.0653660843 0.945430468 Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2034,-2.2434,1.3084;2.104,-.317,-.9349;.4995,-.4922,-1.0049;-.5253,.5606,2.0663;2.2636,1.2449,-1.19;2.3721,-.6151,.6086;2.9056,-1.1061,-1.8998;-1.9391,1.1672,.3865;-2.026,2.5455,.8973;-2.7686,.8325,-.7828;-1.1696,.2844,1.047;-3.0921,2.691,1.981;-2.154,1.2859,-2.1051;-1.1098,-1.1264,.5086;-.2439,-1.5279,-.4215;.002,-2.8878,-.9685;1.5285,2.2299,-.4033;3.7215,-.826,1.1115;-1.0465,2.8308,1.2821;-2.2493,3.1938,.0485;-2.9423,-.2426,-.7979;-3.7414,1.3079,-.63;-3.1407,3.73,2.3199;-4.0786,2.4101,1.6014;-2.8574,2.0595,2.841;-1.208,.7752,-2.2902;-2.8402,1.0529,-2.9247;-1.9762,2.3646,-2.1152;-.0497,-2.8551,-2.0605;1.0044,-3.2331,-.6935;-.7247,-3.6072,-.595;1.6394,2.0242,.6616;.4785,2.212,-.6926;1.9736,3.1918,-.65;4.1716,-1.6924,.6247;3.6102,-1.0082,2.1785;4.3298,.0654,.9454; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/octanol/ #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 Phosphamidon_E CONF125 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 35 31 16 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 0 0 0 0 2 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 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 997 A 889 A 889 1284 997 79 79 1862.4653151723 37 37 37 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 -0.0460880515 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.224708 0.000000 3.965331 1.615578 0.000000 3.354495 4.085428 3.404502 0.000000 6.193914 1.590609 2.482702 4.341633 0.000000 4.906813 1.594669 2.474878 3.450020 2.589633 0.000000 6.139056 1.481968 2.639515 5.502617 2.538343 2.611004 0.000000 3.542835 4.505038 3.261281 2.277777 4.489302 4.670370 5.819411 0.000000 4.809743 5.348628 4.384499 2.749235 4.944606 5.423695 6.743770 1.472485 0.000000 3.762163 5.008700 3.533368 3.636423 5.065481 5.518952 6.099383 1.472209 2.511660 0.000000 2.743474 3.873773 2.756632 1.237104 4.208756 3.680399 5.217668 1.344468 2.422476 2.491044 0.000000 5.058678 6.674561 5.652205 3.336773 6.389804 6.532352 8.090140 2.488757 1.527099 3.346219 3.218712 0.000000 4.910252 4.697790 3.378322 4.536398 4.511551 5.609231 5.600283 2.503650 3.258397 1.527019 3.450722 4.421570 0.000000 1.755999 3.614858 2.298369 2.369360 4.459571 3.520660 4.682280 2.441918 3.804347 2.873449 1.511169 4.546413 3.706865 0.000000 2.710062 2.691185 1.401980 3.260365 3.816580 2.955969 3.504626 3.284752 4.637583 3.475060 2.509490 5.628753 3.794752 1.332669 0.000000 3.234753 3.320915 2.446953 4.623774 4.716222 3.642745 3.531620 4.695336 6.092132 4.642323 3.936655 7.028189 4.833175 2.553497 1.486277 0.000000 6.071909 2.664699 2.971651 3.619936 1.459285 3.135273 3.907038 3.711801 3.798142 4.534551 3.628844 5.219898 4.165084 4.365430 4.154850 5.370336 0.000000 6.095317 2.657658 3.869366 4.568383 3.422135 1.455439 3.132417 6.044894 6.666857 6.961399 5.016022 7.716896 7.023406 4.878037 4.308992 4.734168 4.054961 0.000000 5.204464 4.974887 4.320024 2.457724 4.425292 4.900535 6.422050 2.089599 1.090363 3.350010 2.560223 2.166165 3.884079 4.032560 4.748086 6.234302 3.135676 6.011286 0.000000 5.581479 5.678431 4.717250 3.738627 5.069391 6.014944 6.989889 2.077957 1.091158 2.556707 3.260001 2.167354 2.878787 4.491604 5.151414 6.564198 3.924950 7.275979 1.760714 0.000000 2.997585 5.048737 3.457042 3.832809 5.428447 5.510002 6.013123 2.096850 3.389217 1.089195 2.612206 4.043616 2.160265 2.417862 3.012448 3.961652 5.124216 6.956497 4.167293 3.606404 0.000000 4.328323 6.074694 4.622316 4.262804 6.031371 6.527413 7.184835 2.073993 2.608995 1.093432 3.236328 3.025236 2.167062 3.761303 4.507463 5.633009 5.354761 7.954965 3.638377 2.498735 1.752366 0.000000 6.130462 7.380984 6.490910 4.116983 6.906642 7.224973 8.817668 3.427826 2.160877 4.261509 4.168667 1.093925 5.150481 5.566841 6.599367 8.030237 5.609621 8.325124 2.504247 2.498210 5.053861 3.863850 0.000000 5.025620 7.217672 6.014572 4.032658 7.026622 7.193726 8.567448 2.756550 2.174229 3.144760 3.645306 1.093708 4.325091 4.744978 5.857018 7.164016 5.957462 8.458976 3.077744 2.524315 3.752990 2.511595 1.771398 0.000000 4.614195 6.672380 5.707055 2.878414 6.567897 6.283729 8.106045 2.768433 2.169219 3.826934 3.036137 1.092531 5.055412 4.317857 5.508467 6.867572 5.458123 7.389133 2.510888 3.074836 4.306793 3.659851 1.772725 1.775052 0.000000 4.801376 3.741558 2.484742 4.414904 3.671934 4.811782 4.540187 2.802325 3.736767 2.170530 3.373324 5.046133 1.090878 3.385127 3.118599 4.077775 3.628384 6.199664 4.124694 3.521949 2.504196 3.075413 5.806845 5.104762 5.540735 0.000000 5.402818 5.502823 4.150478 5.523679 5.393954 6.514172 6.222985 3.433546 4.183130 2.154415 4.376720 5.178124 1.094071 4.419399 4.434735 5.237675 5.179618 7.929521 4.906683 3.711236 2.492437 2.478480 5.896030 4.884885 5.852984 1.773053 0.000000 5.745130 5.023149 3.939925 4.779557 4.481674 5.933406 5.993649 2.773756 3.018332 2.179580 3.870036 4.257994 1.093292 4.452177 4.584820 5.728467 3.902749 7.283906 3.552906 2.333247 3.076767 2.537408 4.784393 4.270348 5.043203 1.773966 1.767061 0.000000 4.045052 3.513870 2.645574 5.378037 4.787346 4.243407 3.437787 5.073026 6.466829 4.756357 4.557027 7.506546 4.645146 3.272965 2.117890 1.093714 5.576203 5.329266 6.670483 6.773130 4.097064 5.744955 8.491444 7.573863 7.487342 3.817452 4.879059 5.564066 0.000000 3.908625 3.125858 2.804355 4.934407 4.678073 3.227942 3.097357 5.403015 6.716079 5.547322 4.486424 7.683015 5.691176 3.217597 2.130740 1.095332 5.495764 4.053976 6.699239 7.241732 4.952805 6.568631 8.645615 7.934040 7.444261 4.848786 6.174852 6.499177 1.767189 0.000000 2.769455 4.352262 3.371879 4.949008 5.729412 4.471148 4.597423 5.023181 6.463394 4.891178 4.247141 7.204683 5.316514 2.742375 2.141207 1.088603 6.259816 5.515069 6.713759 6.999458 4.034729 5.767089 8.256375 7.230537 6.961719 4.723590 5.623042 6.288010 1.780124 1.771825 0.000000 5.779104 2.871589 3.226281 2.966699 2.103680 2.739685 4.238282 3.689938 3.709779 4.789266 3.326579 4.957020 4.752831 4.184207 4.163798 5.428258 1.090282 3.558291 2.872223 4.106802 5.316088 5.579809 5.339381 5.807546 4.997214 4.287319 5.819960 4.571524 5.836975 5.466141 6.235422 0.000000 5.571970 3.016112 2.722237 3.368370 2.090323 3.643001 4.284641 2.846136 2.985174 3.529110 3.075361 4.486200 3.127710 3.887151 3.818602 5.129388 1.089310 4.795988 2.570550 2.992320 4.211648 4.316069 4.947489 5.105739 4.861837 2.731495 4.164071 2.841194 5.274943 5.470416 5.943025 1.793550 0.000000 7.129066 3.522741 3.983778 4.532728 2.041109 4.029298 4.571939 4.525710 4.336864 5.298310 4.605674 5.730038 4.773498 5.430995 5.219608 6.399170 1.088140 4.722358 3.603339 4.280249 5.998579 6.017489 5.938491 6.504512 6.066912 4.318871 5.737733 4.293191 6.530491 6.497693 7.314991 1.787491 1.788054 0.000000 6.435230 2.932350 4.192866 5.405120 3.944719 2.097324 2.884304 6.750844 7.512921 7.518146 5.710909 8.591533 7.505634 5.312884 4.540728 4.620915 4.840142 1.090947 6.936854 8.089183 7.398178 8.555172 9.259896 9.265525 8.270134 6.597378 8.324626 7.858801 5.136298 3.760635 5.397010 4.497376 5.533375 5.505522 0.000000 6.006717 3.526913 4.480638 4.424474 4.270352 2.037601 4.139811 6.223924 6.785000 7.269530 5.079107 7.657860 7.539027 5.008025 4.678015 5.143478 4.635090 1.088106 6.101294 7.518427 7.237378 8.203472 8.248909 8.434122 7.188779 6.809130 8.479228 7.811411 5.897010 4.470822 5.765252 3.921740 5.331009 5.321453 1.788198 0.000000 6.938728 2.938730 4.334306 5.007438 3.196973 2.099822 3.390593 6.389505 6.822775 7.345990 5.504774 7.940483 7.268796 5.585757 5.032513 5.578050 3.788388 1.091878 6.055269 7.340094 7.484544 8.316896 8.433743 8.753862 7.695854 6.452988 8.207469 7.376972 6.061785 4.962300 6.434978 3.340087 4.703630 4.227495 1.793761 1.786280 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6125,2.8574,-.5936;2.341,-.4235,.3566;.9274,.1791,.8553;-1.0758,-.1973,-1.8716;2.0881,-1.9871,.5026;2.3027,-.0394,-1.1906;3.5491,-.0002,1.1033;-2.1541,-.5746,.0989;-2.7662,-1.8087,-.4211;-2.5379,-.1575,1.4576;-1.3421,.1297,-.7086;-4.057,-1.5313,-1.1885;-1.7836,-.9088,2.5524;-.7387,1.3992,-.1536;.4057,1.4386,.5282;1.168,2.6072,1.0404;.9266,-2.6357,-.0972;3.4899,-.1544,-2.0247;-2.039,-2.3084,-1.0618;-2.9586,-2.4613,.4319;-2.3765,.915,1.5578;-3.6144,-.3253,1.5504;-4.4917,-2.4714,-1.5406;-4.7933,-1.0333,-.5513;-3.8618,-.8966,-2.0561;-.7135,-.7035,2.4992;-2.1499,-.5889,3.5324;-1.9361,-1.9886,2.4752;1.3753,2.4674,2.1052;2.1296,2.6908,.5227;.619,3.5366,.8995;.8317,-2.3503,-1.1452;.0319,-2.3611,.4601;1.1129,-3.7045,-.0129;4.2802,.4935,-1.6428;3.1822,.1702,-3.0166;3.8283,-1.1919,-2.0586; 0.4545964 0.2714867 0.2294355 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= 889 RedAO= T EigKep= 2.27D-06 NBF= 889 NBsUse= 888 1.00D-06 EigRej= 7.99D-07 NBFU= 888 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= 983 983 983 983 983 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.36075569462 -1625.45496669761 -0.094211002988 -1625.45450759333 0.000459104284 -1625.45666959755 -0.002162004219 -1625.45674257552 -0.000072977970 -1625.45675115410 -0.000008578585 -1625.45675261991 -0.000001465808 -1625.45675269201 -0.000000072097 -1625.45675271947 -0.000000027465 -1625.45675272048 -0.000000001004 -1625.45675272060 -0.000000000123 -1625.45675272041 0.000000000193 -1625.45675272 12 1.620076367985e+03 -7.557485523179e+03 2.449528522745e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322615500 LenY= 11321620494 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. PT10608.900S Fri Feb 2 20:24:06 2024 -101.56687 -77.19334 -19.17940 -19.16607 -19.16440 -19.10103 -19.10089 -14.35402 -10.28795 -10.26373 -10.23997 -10.22452 -10.22329 -10.20658 -10.20163 -10.17504 -10.15699 -10.15655 -9.48131 -7.24532 -7.23643 -7.23618 -6.66897 -4.83240 -4.83175 -4.82919 -1.11567 -1.06062 -1.04783 -1.04493 -0.98078 -0.94617 -0.88646 -0.79309 -0.77181 -0.75398 -0.72793 -0.71618 -0.70867 -0.65509 -0.64268 -0.62574 -0.57496 -0.55166 -0.53304 -0.52816 -0.50387 -0.49161 -0.48965 -0.47940 -0.46551 -0.46352 -0.45328 -0.44712 -0.44485 -0.44050 -0.43426 -0.42545 -0.41898 -0.40481 -0.40009 -0.39343 -0.38490 -0.38067 -0.37761 -0.37129 -0.36585 -0.36456 -0.35950 -0.34891 -0.34730 -0.34152 -0.33270 -0.32894 -0.31836 -0.31095 -0.28096 -0.25819 -0.25070 -0.02754 -0.01308 -0.00168 0.00852 0.01437 0.01649 0.02630 0.02894 0.03226 0.03477 0.04041 0.04285 0.04973 0.05310 0.05599 0.06168 0.06511 0.07213 0.07256 0.07543 0.07938 0.08367 0.08817 0.09131 0.09447 0.09739 0.10060 0.10317 0.10560 0.10764 0.11224 0.11462 0.11844 0.11991 0.12425 0.12818 0.13109 0.13211 0.13354 0.14225 0.14401 0.14886 0.15142 0.15591 0.15642 0.16086 0.16554 0.16855 0.17016 0.17607 0.17831 0.18194 0.18301 0.18969 0.19134 0.19597 0.19955 0.20151 0.20563 0.20915 0.21328 0.21573 0.21754 0.22116 0.22586 0.23012 0.23249 0.23798 0.24323 0.24616 0.25247 0.25452 0.25681 0.25884 0.26080 0.26368 0.27108 0.27470 0.27757 0.28077 0.28324 0.28826 0.29084 0.29285 0.29461 0.29841 0.30328 0.30583 0.31179 0.31844 0.32199 0.32299 0.32664 0.32980 0.33109 0.33810 0.34027 0.34313 0.34640 0.34973 0.35231 0.35375 0.36052 0.36359 0.36707 0.37124 0.37392 0.37501 0.38511 0.39080 0.39965 0.40330 0.40818 0.41222 0.41346 0.42158 0.42752 0.42878 0.43101 0.43856 0.44175 0.44794 0.45095 0.45394 0.46082 0.46374 0.47017 0.47354 0.47666 0.47787 0.48720 0.49198 0.50003 0.50178 0.50713 0.50858 0.51701 0.51796 0.52327 0.53061 0.53406 0.54171 0.54544 0.55257 0.55551 0.55604 0.56341 0.56921 0.57368 0.58075 0.58140 0.58760 0.58976 0.59533 0.60013 0.60736 0.61837 0.62114 0.62383 0.63150 0.63497 0.63923 0.64534 0.64852 0.65521 0.65782 0.66276 0.66526 0.67231 0.67602 0.68174 0.68460 0.69046 0.69452 0.70670 0.70979 0.71349 0.71788 0.72304 0.72597 0.73290 0.73907 0.74568 0.74784 0.75523 0.76177 0.76771 0.77095 0.77580 0.78349 0.78508 0.79035 0.80070 0.81026 0.81449 0.82232 0.82738 0.83046 0.83532 0.84195 0.84840 0.85318 0.86234 0.86711 0.87331 0.88279 0.88779 0.89272 0.89777 0.90572 0.90941 0.92079 0.92332 0.92792 0.93620 0.93714 0.94652 0.94805 0.96009 0.96496 0.96988 0.97886 0.98604 0.99075 0.99444 0.99926 1.00299 1.01169 1.01926 1.02546 1.03527 1.04246 1.04557 1.04807 1.05275 1.05954 1.06279 1.07230 1.07566 1.07877 1.08626 1.08858 1.09656 1.10505 1.10951 1.11731 1.12297 1.12756 1.13285 1.13409 1.13923 1.14662 1.14772 1.15145 1.16018 1.16262 1.16944 1.17088 1.17558 1.18422 1.19053 1.19342 1.19921 1.19998 1.20312 1.20578 1.21447 1.21652 1.22351 1.22922 1.24190 1.24521 1.24709 1.25397 1.25601 1.26370 1.27427 1.27855 1.28246 1.28790 1.29231 1.29885 1.30430 1.31010 1.31631 1.31924 1.32295 1.32715 1.32865 1.33200 1.34547 1.34744 1.35900 1.36248 1.36799 1.37217 1.37655 1.38084 1.38566 1.38934 1.39803 1.40236 1.40985 1.41347 1.42173 1.42512 1.43201 1.43756 1.44130 1.44779 1.46006 1.46628 1.47086 1.47350 1.48185 1.48267 1.49369 1.50002 1.50882 1.51518 1.51992 1.52293 1.53228 1.53651 1.54856 1.55838 1.56906 1.57091 1.58240 1.58798 1.58976 1.59900 1.62132 1.63726 1.63980 1.65310 1.66863 1.66904 1.68224 1.69423 1.70437 1.71527 1.72775 1.73458 1.74608 1.75789 1.77913 1.79037 1.80782 1.81793 1.82362 1.83425 1.84597 1.85426 1.86593 1.87349 1.88332 1.90132 1.91332 1.91649 1.91834 1.92496 1.93061 1.93685 1.94483 1.95457 1.97806 1.98407 1.99208 2.00038 2.01107 2.01643 2.01910 2.03386 2.04574 2.05023 2.06538 2.07023 2.07566 2.08212 2.08248 2.09336 2.09552 2.11322 2.11686 2.13030 2.13379 2.14014 2.14941 2.15511 2.17225 2.18164 2.18641 2.20152 2.20491 2.21840 2.22333 2.23832 2.24690 2.24934 2.26355 2.26486 2.28469 2.29768 2.31457 2.32133 2.32169 2.33137 2.35761 2.36398 2.38747 2.38839 2.41141 2.41952 2.43041 2.45788 2.47403 2.49710 2.50933 2.52182 2.54357 2.57626 2.59527 2.61503 2.63037 2.63649 2.68315 2.69243 2.70819 2.72462 2.74283 2.75745 2.76518 2.78712 2.79665 2.81182 2.81716 2.83205 2.83823 2.84879 2.85046 2.85775 2.88817 2.88885 2.91060 2.91443 2.93150 2.93823 2.94185 2.94644 2.95286 2.96166 2.97110 2.97795 2.98730 2.99539 3.00747 3.03110 3.03677 3.04082 3.05348 3.06158 3.06800 3.07779 3.08692 3.08981 3.09897 3.12109 3.12593 3.13118 3.14357 3.15510 3.16182 3.16540 3.19280 3.19568 3.21021 3.21673 3.22257 3.23588 3.23971 3.25126 3.25963 3.26667 3.27739 3.29884 3.30164 3.31677 3.32503 3.33710 3.34534 3.35260 3.35750 3.35996 3.37686 3.37874 3.38149 3.39167 3.40877 3.42401 3.43243 3.44186 3.46809 3.49488 3.50549 3.50605 3.51867 3.53413 3.54106 3.54394 3.55334 3.55570 3.57038 3.57583 3.58258 3.58705 3.60130 3.62127 3.62845 3.63310 3.65699 3.66278 3.67053 3.67216 3.68685 3.69274 3.69849 3.70026 3.71336 3.72322 3.74171 3.75413 3.76066 3.77696 3.77988 3.78636 3.79843 3.80901 3.82792 3.83991 3.85228 3.86165 3.86921 3.88218 3.88659 3.91057 3.93030 3.93687 3.95413 3.95989 3.98291 4.01269 4.03310 4.03661 4.07815 4.11032 4.13149 4.13563 4.14739 4.16632 4.18912 4.19238 4.20533 4.21890 4.23588 4.24640 4.26853 4.27535 4.27943 4.28606 4.31401 4.32103 4.32278 4.32944 4.33358 4.34805 4.35363 4.36583 4.36632 4.37269 4.38001 4.38501 4.40165 4.41317 4.41973 4.43444 4.43889 4.44768 4.45410 4.46233 4.47732 4.48105 4.48659 4.48997 4.49877 4.52016 4.53506 4.54526 4.56509 4.57039 4.57785 4.58437 4.60374 4.62833 4.63605 4.65137 4.66876 4.68780 4.69757 4.71553 4.72081 4.72430 4.73290 4.73537 4.76428 4.77082 4.79928 4.81052 4.83760 4.87101 4.93443 4.96586 4.98686 5.02661 5.04113 5.05299 5.05991 5.07305 5.08607 5.11543 5.11869 5.14345 5.14759 5.16459 5.16572 5.17541 5.18246 5.19628 5.20111 5.22518 5.25023 5.26452 5.27636 5.28747 5.30614 5.31439 5.33311 5.34530 5.37788 5.39581 5.41153 5.42943 5.44273 5.46824 5.48196 5.49133 5.51619 5.54698 5.55453 5.56165 5.58127 5.59441 5.61007 5.61933 5.63832 5.64815 5.68690 5.69279 5.71253 5.72184 5.74694 5.76267 5.76405 5.76873 5.78549 5.79082 5.79564 5.79916 5.81558 5.82442 5.83384 5.84201 5.85755 5.87004 5.87980 5.90477 5.91548 5.93600 5.96612 5.97449 5.98619 6.03391 6.12002 6.17149 6.27862 6.29891 6.37681 6.39892 6.45387 6.55635 6.64211 6.72254 6.96082 7.17345 7.22858 7.23470 7.24052 7.26937 7.27637 7.29956 7.30494 7.32835 7.34240 7.34605 7.37869 7.38679 7.39304 7.42008 7.42526 7.47484 7.48849 7.50043 7.53444 7.60170 7.64161 7.68563 7.72414 7.74623 7.83467 7.86006 7.92801 7.92959 7.93683 7.94338 7.96009 7.97364 7.97879 7.98477 8.00441 8.07538 8.11875 8.12926 8.14905 8.16171 8.22712 8.30836 8.31205 8.33212 8.35746 8.40661 8.41970 8.48724 8.53083 8.62068 10.09990 10.60301 10.68159 10.92431 11.24770 11.42114 14.17842 14.22553 14.26331 14.36986 14.38320 14.39569 14.40273 14.41011 14.44267 14.44867 14.46937 14.47860 14.49219 14.50669 14.51745 14.52786 14.53690 14.58298 14.65619 14.68904 14.81611 14.83620 14.83710 14.90171 14.92316 15.01831 15.13473 15.16124 24.23647 24.26184 24.27257 24.29685 24.32872 24.50152 24.51541 24.53467 25.19005 25.72390 26.24639 26.98971 28.45801 36.17885 50.13431 50.15120 50.18137 50.25372 50.46938 164.65737 216.12521 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 Cl P O O O O O N 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 -0.724892 0.620671 -0.421837 -0.814967 -0.566256 -0.430134 -0.416529 -0.036614 -0.213185 -0.252605 0.307912 -0.430936 -0.461821 0.335527 0.843950 -0.407918 -0.178040 -0.082769 0.175248 0.162778 0.190247 0.151272 0.153043 0.149716 0.165962 0.209589 0.153422 0.154669 0.186669 0.196285 0.177746 0.199222 0.228497 0.161358 0.174506 0.165091 0.175124 -0.00000 -4.4073 -2.2693 1.0668 5.0707 -124.9438 -110.1928 -127.1171 8.3963 -24.4017 5.0720 -4.1926 10.5585 -6.3659 8.3963 -24.4017 5.0720 -62.5267 -22.2095 5.7977 8.4169 -12.9011 -58.7899 14.4821 1.6266 0.0029 7.8961 -3996.0592 -1843.3832 -1169.5778 34.6003 -288.2288 6.2669 23.9895 -93.7269 2.4017 -946.3677 -815.3863 -521.9267 16.7374 -0.7432 -4.0798 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2024-02-02T00:00:00.000 0 Single Point Phosphamidon_E CONF125 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4567527 RMSD=2.803e-09 Dipole=-1.4664928,1.3498668,-0.0843738 Quadrupole=3.8464508,10.2683998,-14.1148506,-1.9300491,16.1924009,-1.881458 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.2034413074 -2.2433788957 1.3084404466 0 2.1040150784 -0.3170147264 -0.9348850596 0 0.499488947 -0.4922048533 -1.0048696455 0 -0.5253427601 0.5606007123 2.0662793478 0 2.263604652 1.2448715434 -1.1899946687 0 2.3721247629 -0.6151387882 0.6085555948 0 2.9055806382 -1.1061444613 -1.8997670304 0 -1.9390747818 1.1671615367 0.3864831114 0 -2.026016489 2.5454722836 0.8972803041 0 -2.7686174354 0.8325081349 -0.7828184289 0 -1.1696301971 0.2843688755 1.0469581115 0 -3.0920715942 2.6910174964 1.9809656699 0 -2.1539734837 1.285910148 -2.105098827 0 -1.1097838666 -1.1263795045 0.5085905616 0 -0.2439122597 -1.5278647991 -0.4215082249 0 0.0019788104 -2.8877715168 -0.9685103312 0 1.5285190242 2.2299190121 -0.4033291418 0 3.7215212246 -0.8260104343 1.111512636 0 -1.046519586 2.830799042 1.2820731575 0 -2.2492974389 3.1938470806 0.0485271057 0 -2.9423149849 -0.2426414874 -0.7978914847 0 -3.741386222 1.3078740685 -0.6300412151 0 -3.1407292678 3.7299852084 2.319860962 0 -4.0786004809 2.4100911754 1.6014413066 0 -2.8574016862 2.0594526082 2.8410122795 0 -1.2079855551 0.7751846668 -2.2902476526 0 -2.8401717924 1.0528603762 -2.9247402893 0 -1.9761573596 2.3645971447 -2.11521517 0 -0.0497310936 -2.855050645 -2.060510807 0 1.0043981584 -3.233097586 -0.6934520946 0 -0.724691338 -3.6071681172 -0.5950447925 0 1.6393901384 2.0242096263 0.6616151512 0 0.4784643494 2.2119772303 -0.6925689488 0 1.9735715016 3.1917624005 -0.6499747662 0 4.1715905885 -1.6923724825 0.6246666097 0 3.6101581117 -1.0081613225 2.1784681714 0 4.3298482704 0.0653660843 0.945430468