Gaussian 16 GINC-FUENLABRADA APULGAR Optimization Phosphamidon_E CONF106 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:-2.7092,-2.2149,.6018;1.7632,.1181,.7131;.9911,-1.0732,-.0529;-1.2325,-.7622,-2.1881;3.2134,-.528,.7785;1.8145,1.2906,-.3516;1.1663,.5596,1.9857;-1.9966,.771,-.7119;-2.3602,1.6852,-1.7897;-2.3015,1.1821,.6526;-1.4864,-.4222,-1.0399;-1.1882,2.47,-2.3548;-1.7146,2.5312,1.027;-1.2726,-1.4159,.0683;-.0685,-1.7513,.5186;.2974,-2.7817,1.519;4.2657,.1611,1.4687;2.3003,1.1167,-1.6886;-2.8488,1.1209,-2.5852;-3.1122,2.3689,-1.395;-3.3875,1.2055,.7812;-1.9151,.4353,1.3422;-.6751,3.0459,-1.5852;-.4614,1.8164,-2.8354;-1.5481,3.171,-3.1094;-.6319,2.5467,.9128;-2.1354,3.3485,.4409;-1.9433,2.7349,2.0736;1.0743,-3.4342,1.1178;.6937,-2.316,2.4241;-.5518,-3.3966,1.8038;4.4481,1.1469,1.039;5.1609,-.4447,1.3565;4.0344,.2647,2.5287;3.3094,.704,-1.6971;2.321,2.1035,-2.1434;1.6385,.4703,-2.2644; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5997616/Gau-1617660.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5997616/" 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 CONF106 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 1.7282 1.613 1.589 1.5846 1.4734 1.3818 1.2241 1.4348 1.4331 1.4593 1.4574 1.3385 1.5195 1.0909 1.0903 1.5181 1.0938 1.0875 1.5038 1.0896 1.0892 1.0911 1.0889 1.0902 1.0904 1.3286 1.482 1.091 1.0924 1.0864 1.0907 1.0867 1.0899 1.0903 1.0867 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98.9835 104.0614 115.9519 107.3928 117.1288 111.8199 122.2117 119.5997 123.2297 117.5581 118.193 124.1022 113.9601 109.031 107.2988 109.9613 110.0443 106.2286 113.6238 108.8953 109.0072 109.6172 108.4528 107.0358 123.8163 118.5675 117.561 111.9305 111.6457 109.5514 108.3367 107.7127 107.4872 111.79 112.6089 108.7635 108.4621 107.8522 107.155 114.508 122.1437 123.0556 115.5253 115.5382 128.9063 110.0856 110.6377 112.1803 107.5365 108.3276 107.9207 111.5443 106.6631 110.9669 108.9947 109.4371 109.1567 111.5247 106.6606 111.0483 108.8303 109.4809 109.213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 118.6048 -130.8113 -7.5784 -176.312 75.7923 -50.9446 -51.6386 52.6699 -177.5285 103.5324 -78.2832 -59.3361 -178.2462 62.9689 -55.0393 -173.7378 67.3658 102.5488 -134.1896 -19.5404 -81.672 41.5896 156.2388 -55.1883 67.293 -176.2569 129.3048 -108.2139 8.2363 4.5049 -172.7469 179.9853 2.7334 -57.1754 64.4693 -176.5834 -179.9301 -58.2853 60.6619 63.3892 -174.9661 -56.0188 -57.9874 64.4187 -176.9666 179.9305 -57.6634 60.9513 63.3912 -174.2027 -55.5879 -99.7416 74.1579 77.6587 -108.4417 176.631 -1.2636 3.1887 -174.706 -49.2909 69.43 -169.9979 128.6035 -112.6757 7.8965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1879.2112776717 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= 1.97D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00412 0.00488 0.00549 0.00915 0.00967 0.01075 0.01202 0.01298 0.01403 0.01829 0.02057 0.02441 0.03145 0.03411 0.04047 0.04286 0.04656 0.05111 0.05503 0.05539 0.05643 0.05767 0.05858 0.05876 0.07345 0.07623 0.08041 0.09704 0.09749 0.10218 0.10311 0.10690 0.10742 0.12914 0.13081 0.13334 0.14122 0.14640 0.15740 0.15882 0.15952 0.15992 0.15999 0.16000 0.16006 0.16011 0.16016 0.16029 0.16070 0.16135 0.16213 0.16828 0.16944 0.18928 0.21610 0.22276 0.22985 0.24021 0.24431 0.24914 0.24984 0.25149 0.25582 0.25859 0.26887 0.28897 0.30503 0.30846 0.31730 0.32415 0.34371 0.34532 0.34560 0.34682 0.34696 0.34706 0.34729 0.34746 0.34770 0.34796 0.34813 0.34826 0.34844 0.34915 0.34958 0.35084 0.35200 0.35201 0.35352 0.35568 0.36406 0.36790 0.39219 0.40576 0.46533 0.47394 0.50158 0.52226 0.53901 0.57981 0.61949 0.85516 0.90859 0.92992 -3.73740854e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.32257 3.05218 3.01861 3.01034 2.79883 2.65164 2.33958 2.75290 2.75356 2.78544 2.78416 2.54074 2.88636 2.06366 2.06210 2.88478 2.07016 2.05637 2.85609 2.06273 2.06111 2.06792 2.06096 2.06438 2.06674 2.51830 2.80696 2.06831 2.06882 2.05691 2.06330 2.05596 2.06257 2.06276 2.05501 2.06067 1.72808 1.82551 2.02096 1.86714 2.04847 1.94836 2.16887 2.09463 2.12171 2.05625 2.05923 2.16548 1.98151 1.88168 1.86721 1.91949 1.93271 1.87734 1.97755 1.88577 1.88872 1.92335 1.90667 1.87896 2.15763 2.07052 2.05428 1.94588 1.93150 1.90995 1.89584 1.89102 1.88831 1.93999 1.95492 1.89781 1.90017 1.88849 1.88039 1.98944 2.12631 2.16299 2.01110 2.00192 2.26876 1.90558 1.92024 1.95332 1.88047 1.90447 1.89827 1.92534 1.84434 1.92195 1.92095 1.92757 1.92212 1.92300 1.84615 1.91684 1.92216 1.92731 1.92687 2.12366 -2.23454 -0.08267 3.00487 1.11343 -1.09102 -0.89054 0.93163 -3.08863 1.80381 -1.38914 -1.04215 -3.11793 1.08987 -0.99580 -3.07282 1.13099 1.78886 -2.36335 -0.34857 -1.42140 0.70958 2.72436 -1.00242 1.13381 -3.11957 2.21238 -1.93457 0.09523 0.08058 -3.01868 -3.13434 0.04958 -1.02349 1.08869 -3.11515 -3.13334 -1.02116 1.05818 1.07730 -3.09370 -1.01436 -1.00979 1.12017 -3.08688 -3.12501 -0.99504 1.08110 1.09723 -3.05599 -0.97986 -1.67925 1.36256 1.42219 -1.81919 3.07258 -0.00811 0.03832 -3.04237 -0.93761 1.12269 -3.04796 2.14334 -2.07955 0.03298 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 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0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00012 0.00010 0.00016 0.00028 0.00027 0.00029 0.00001 -0.00000 -0.00004 -0.00003 -0.00001 -0.00010 -0.00008 -0.00008 -0.00009 -0.00010 -0.00009 0.00003 0.00005 0.00003 -0.00010 -0.00009 -0.00011 -0.00005 -0.00003 -0.00004 0.00010 0.00011 0.00011 0.00021 0.00012 0.00006 -0.00003 -0.00014 -0.00014 -0.00013 -0.00016 -0.00016 -0.00015 -0.00012 -0.00013 -0.00012 0.00025 0.00021 0.00024 0.00022 0.00018 0.00021 0.00024 0.00020 0.00023 -0.00030 -0.00030 -0.00022 -0.00022 0.00007 0.00005 0.00007 0.00006 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 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-0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00044 0.00038 0.00042 0.00020 0.00017 0.00021 -0.00003 -0.00008 -0.00010 -0.00040 -0.00045 -0.00015 -0.00014 -0.00014 -0.00023 -0.00022 -0.00022 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00003 0.00004 0.00005 0.00008 0.00009 0.00017 0.00017 0.00012 0.00013 -0.00021 -0.00021 -0.00021 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 0.00015 0.00011 0.00015 0.00011 0.00007 0.00011 0.00012 0.00009 0.00012 -0.00024 -0.00031 -0.00024 -0.00032 -0.00004 0.00003 0.00005 0.00012 -0.00014 -0.00014 -0.00014 -0.00021 -0.00021 -0.00021 3.32258 3.05218 3.01866 3.01040 2.79881 2.65169 2.33957 2.75286 2.75352 2.78544 2.78414 2.54076 2.88636 2.06367 2.06211 2.88479 2.07017 2.05637 2.85611 2.06273 2.06112 2.06792 2.06097 2.06438 2.06674 2.51830 2.80696 2.06832 2.06882 2.05692 2.06331 2.05597 2.06258 2.06277 2.05502 2.06068 1.72804 1.82557 2.02099 1.86708 2.04850 1.94835 2.16877 2.09456 2.12166 2.05629 2.05921 2.16546 1.98153 1.88166 1.86722 1.91947 1.93272 1.87733 1.97755 1.88580 1.88871 1.92336 1.90664 1.87896 2.15764 2.07053 2.05426 1.94588 1.93149 1.90996 1.89584 1.89101 1.88831 1.93997 1.95492 1.89783 1.90016 1.88849 1.88040 1.98943 2.12631 2.16300 2.01113 2.00188 2.26876 1.90558 1.92024 1.95332 1.88047 1.90447 1.89827 1.92535 1.84435 1.92198 1.92094 1.92755 1.92210 1.92300 1.84616 1.91687 1.92215 1.92730 1.92685 2.12410 -2.23417 -0.08224 3.00507 1.11360 -1.09081 -0.89058 0.93155 -3.08872 1.80341 -1.38959 -1.04230 -3.11807 1.08973 -0.99603 -3.07305 1.13076 1.78889 -2.36334 -0.34857 -1.42142 0.70955 2.72431 -1.00242 1.13385 -3.11953 2.21243 -1.93449 0.09533 0.08075 -3.01851 -3.13421 0.04971 -1.02370 1.08849 -3.11536 -3.13353 -1.02135 1.05799 1.07712 -3.09388 -1.01454 -1.00964 1.12029 -3.08673 -3.12490 -0.99497 1.08120 1.09735 -3.05590 -0.97974 -1.67949 1.36224 1.42195 -1.81951 3.07254 -0.00808 0.03836 -3.04226 -0.93776 1.12254 -3.04810 2.14312 -2.07976 0.03278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.000899 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.733639e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 1.7582 1.6151 1.5974 1.593 1.4811 1.4032 1.2381 1.4568 1.4571 1.474 1.4733 1.3445 1.5274 1.092 1.0912 1.5266 1.0955 1.0882 1.5114 1.0915 1.0907 1.0943 1.0906 1.0924 1.0937 1.3326 1.4854 1.0945 1.0948 1.0885 1.0918 1.088 1.0915 1.0916 1.0875 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 99.0119 104.5943 115.7926 106.9792 117.3686 111.6328 124.2668 120.0134 121.565 117.8142 117.9853 124.0731 113.5324 107.8122 106.9834 109.9784 110.7359 107.5635 113.3054 108.0469 108.2155 110.2 109.2442 107.6566 123.6233 118.6321 117.7015 111.4904 110.6667 109.4323 108.6235 108.3473 108.1921 111.1533 112.0084 108.7364 108.8719 108.2025 107.7382 113.9864 121.8287 123.9302 115.2274 114.7013 129.9903 109.182 110.0215 111.9171 107.7432 109.1182 108.7629 110.3139 105.6728 110.1198 110.0626 110.4415 110.1293 110.18 105.7768 109.827 110.1318 110.4267 110.4014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 121.6768 -128.0298 -4.7364 172.1664 63.795 -62.5111 -51.0244 53.3786 -176.9654 103.3506 -79.5917 -59.7111 -178.6442 62.4452 -57.0549 -176.0599 64.8008 102.4939 -135.4098 -19.9715 -81.4402 40.656 156.0943 -57.4346 64.9627 -178.7381 126.7601 -110.8426 5.4565 4.6171 -172.9579 -179.5842 2.8408 -58.6416 62.3776 -178.4849 -179.5274 -58.5081 60.6294 61.7247 -177.2561 -58.1185 -57.8568 64.1813 -176.8649 -179.0496 -57.0116 61.9422 62.8666 -175.0953 -56.1416 -96.214 78.0687 81.4854 -104.2319 176.0458 -0.4646 2.1954 -174.315 -53.7213 64.3252 -174.6355 122.8041 -119.1495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0461896914 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:-2.7092,-2.2149,.6018;1.7632,.1181,.7131;.9911,-1.0732,-.0529;-1.2325,-.7622,-2.1881;3.2134,-.528,.7785;1.8145,1.2906,-.3516;1.1663,.5596,1.9857;-1.9966,.771,-.7119;-2.3602,1.6852,-1.7897;-2.3015,1.1821,.6526;-1.4864,-.4222,-1.0399;-1.1882,2.47,-2.3548;-1.7146,2.5312,1.027;-1.2726,-1.4159,.0683;-.0685,-1.7513,.5186;.2974,-2.7817,1.519;4.2657,.1611,1.4687;2.3003,1.1167,-1.6886;-2.8488,1.1209,-2.5852;-3.1122,2.3689,-1.395;-3.3875,1.2056,.7812;-1.9151,.4353,1.3422;-.6751,3.0459,-1.5852;-.4614,1.8164,-2.8354;-1.5481,3.171,-3.1094;-.6319,2.5467,.9128;-2.1354,3.3485,.4409;-1.9433,2.7349,2.0736;1.0743,-3.4342,1.1178;.6937,-2.316,2.4241;-.5518,-3.3966,1.8038;4.4481,1.1469,1.039;5.1609,-.4447,1.3565;4.0344,.2647,2.5287;3.3094,.704,-1.6971;2.321,2.1035,-2.1434;1.6385,.4703,-2.2644; 0.000000 5.045505 0.000000 3.927429 1.613001 0.000000 3.474851 4.262110 3.098442 0.000000 6.160750 1.589011 2.434579 5.349958 0.000000 5.801876 1.584607 2.520865 4.107474 2.557592 0.000000 4.963137 1.473367 2.617749 4.992210 2.613599 2.533253 0.000000 3.338960 4.073436 3.572368 2.261315 5.572563 3.863284 4.162457 0.000000 4.588161 5.071646 4.675065 2.723967 6.523725 4.433083 5.287401 1.459300 0.000000 3.421689 4.202063 4.052821 3.604520 5.775363 4.238159 3.767017 1.457354 2.494249 0.000000 2.721081 3.731529 2.745189 1.224098 5.040458 3.782009 4.141869 1.338461 2.401375 2.470356 0.000000 5.744793 4.863528 4.754168 3.236733 6.178980 3.797411 5.294654 2.497875 1.519492 3.455833 3.190975 0.000000 4.867755 4.244630 4.634528 4.627706 5.805708 3.986793 3.620243 2.490338 3.010994 1.518130 3.612006 3.423100 0.000000 1.728242 3.461902 2.292738 2.349517 4.627910 4.127007 3.678004 2.432152 3.775141 2.854780 1.503772 4.580248 4.085882 0.000000 2.682421 2.624334 1.381760 3.108024 3.512125 3.681878 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3.368042 2.172883 3.631569 3.361296 1.090615 4.059167 4.237426 5.333861 5.259396 3.967002 4.413555 3.463546 3.076568 2.515901 2.602876 3.810317 4.253357 0.000000 5.698105 4.884890 5.309877 4.967212 6.418458 4.270895 4.446229 2.829743 2.821228 2.184865 4.099736 3.083969 1.092420 4.853182 5.435571 6.627387 6.992340 5.170470 3.870198 2.363273 2.510862 3.069191 2.480405 3.955364 3.652471 1.775825 0.000000 5.340906 4.556630 5.125272 5.583192 6.061904 4.486262 3.628470 3.428932 4.069828 2.144544 4.470730 4.533447 1.093672 4.665006 5.031187 5.915464 6.607258 5.717368 5.059995 3.738665 2.493615 2.438148 3.902206 5.200835 5.283700 1.769392 1.765647 0.000000 3.992599 3.722172 2.654389 4.850874 3.759789 5.074441 4.172104 5.507091 6.819014 5.716356 4.497034 7.205479 6.516687 3.248438 2.114862 1.094503 5.088601 5.519552 7.043384 7.581025 6.458367 4.867588 7.237770 6.703296 8.257323 6.105392 7.464717 6.866470 0.000000 3.964980 3.167316 2.744563 5.289702 3.530959 4.694564 2.976714 5.181977 6.599994 4.942336 4.547256 7.034430 5.532996 3.240927 2.125649 1.094771 4.671114 5.575814 7.055071 7.172433 5.685068 3.958538 6.848468 6.758776 8.126071 5.151153 6.579473 5.649159 1.768271 0.000000 2.769122 4.385238 3.368799 4.895119 4.931412 5.704989 4.342510 5.088654 6.512449 5.017284 4.249706 7.240485 6.028027 2.748319 2.144321 1.088471 6.231994 6.393962 6.725994 7.091342 5.525219 4.050313 7.299172 6.966052 8.285797 5.900974 7.009804 6.221830 1.778503 1.774788 0.000000 8.018317 2.911245 4.193682 6.672961 2.102069 2.834372 3.647615 6.561908 7.191496 6.688056 6.386604 6.422580 6.150347 6.354064 5.447642 5.892520 1.091850 3.171787 7.927335 7.842493 7.775178 6.447212 5.787576 5.962137 7.247135 5.074298 6.713419 6.557470 5.861727 5.478065 6.958556 0.000000 8.256220 3.522558 4.455578 7.320929 2.040139 4.085091 4.249437 7.503893 8.337483 7.627952 7.070981 7.748565 7.331805 6.709432 5.561691 5.584082 1.087968 4.340538 8.973945 9.062273 8.704277 7.168266 7.237622 7.183632 8.647119 6.317306 8.047522 7.665247 5.300801 5.120051 6.643643 1.786286 0.000000 7.755634 2.928377 4.290388 7.218144 2.099373 3.619417 3.049343 6.860508 7.764961 6.667415 6.688691 7.294432 6.175694 6.286896 5.228535 5.291412 1.091467 4.437347 8.552719 8.318110 7.705549 6.187220 6.618209 6.966469 8.230410 5.188559 6.940338 6.319073 5.355379 4.593687 6.287549 1.793280 1.786699 0.000000 7.083375 2.914674 3.352531 4.796998 2.738220 2.100501 4.263985 5.306547 5.655253 5.986938 4.931007 4.743301 5.793564 5.330008 4.743479 5.648665 3.120542 1.091568 6.149450 6.522630 7.042822 5.978396 4.473726 3.971614 5.487886 4.839417 6.171146 6.573382 5.537214 5.719056 6.665592 2.600341 3.577178 4.052283 0.000000 7.136427 3.530222 4.018885 4.496586 4.035325 2.041431 4.580749 4.593672 4.539635 5.328614 4.606307 3.333287 4.939528 5.435140 5.246346 6.440633 4.371630 1.087466 5.116950 5.302054 6.301112 5.638064 2.985288 2.710476 3.923144 4.076871 5.028266 5.834489 6.573414 6.544859 7.351257 3.653525 5.065298 5.069530 1.786399 0.000000 5.786010 2.964651 2.721006 3.075631 3.520539 2.095274 4.258398 3.847125 4.112364 4.824987 3.378432 3.370018 4.955802 4.086307 3.887776 5.110950 4.404278 1.090459 4.459112 5.088626 5.793863 4.949867 3.434688 2.467603 4.179663 4.227797 5.268903 5.894518 5.144714 5.447832 5.974392 4.081901 4.991639 5.185548 1.792061 1.788417 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:2.6551,2.4391,-.02;-1.8939,.0922,.2865;-.9211,.8648,-.7457;1.7696,-.2773,-2.0013;-3.304,.5447,-.3122;-1.7114,-1.4501,-.068;-1.6482,.355,1.7232;2.0312,-.8976,.1737;2.5801,-2.2034,-.2342;1.9539,-.6044,1.6155;1.7086,-.0194,-.7919;1.5107,-3.2111,-.6511;1.1345,-1.6282,2.3969;1.3011,1.3728,-.3679;.0426,1.8112,-.3653;-.4951,3.1678,-.0882;-4.5346,-.0478,.1944;-1.838,-1.9388,-1.4349;3.2729,-2.0311,-1.0605;3.1605,-2.5824,.6086;2.9757,-.5587,2.0077;1.5087,.3808,1.7388;.7988,-3.3955,.1555;.9632,-2.8525,-1.5237;1.9876,-4.1604,-.9134;.1181,-1.6985,2.008;1.5907,-2.6206,2.3747;1.0793,-1.3102,3.4419;-1.0779,3.5067,-.9504;-1.1662,3.1356,.7762;.2979,3.8863,.1108;-4.5253,-1.129,.0425;-5.338,.4034,-.3841;-4.6564,.1873,1.2533;-2.8165,-1.6747,-1.8401;-1.7379,-3.0199,-1.3729;-1.044,-1.5184,-2.053; 0.4424725 0.2971602 0.2279780 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= 542 542 542 542 542 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= 2.04D-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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 -1.34066842e+00 -1.04017438e+00 6.40861287e-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 -0.011680326 -0.006515962 0.003799397 -0.000341679 -0.001896060 -0.004925561 0.008244825 0.005112444 -0.004308503 0.004226906 -0.004563163 -0.019250513 -0.001091847 -0.005231783 -0.002735497 -0.002831420 0.005271726 0.005983024 -0.003378616 0.002945697 0.007086855 -0.000347402 0.001119970 -0.000306892 -0.005421078 0.004980198 -0.004702053 -0.001575866 0.000138400 0.008174835 -0.002343423 -0.000081284 0.012006393 0.003754970 0.002418924 -0.002123651 0.001688404 0.004334530 0.001399103 0.004598970 0.002862816 -0.002320551 -0.006223282 -0.007632245 0.005064917 0.000197686 -0.003048714 0.002607160 0.010574104 0.005031449 0.005562238 0.003970718 -0.000446503 -0.012744856 0.000842190 -0.002495233 -0.000376949 -0.000396043 0.000432513 0.001170215 -0.001908003 -0.000280835 -0.000886436 0.000736225 -0.001162363 -0.000639021 0.000496558 0.000227673 0.001700487 0.000786946 -0.002075488 0.000304422 -0.001308617 0.001346130 -0.001622720 0.002086721 -0.001055973 -0.000473679 -0.000690549 0.000715010 -0.001396709 -0.000450660 0.000072549 0.002288199 0.001806881 -0.000224792 -0.001867790 0.001157839 0.001624199 0.001055234 -0.001735925 -0.000402505 0.000001492 -0.000982969 0.001246985 -0.001847495 0.000551754 -0.001714614 -0.000921072 -0.001666006 -0.000517525 0.001243493 0.001390937 -0.001013226 0.002253509 -0.000735721 0.001874082 0.000611710 -0.002003205 -0.001397028 0.001137264 0.019250513 0.004114832 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1625.35479648409 -1625.35479756992 -0.000001085829 -1625.35479753200 0.000000037920 -1625.35479759587 -0.000000063874 -1625.35479759773 -0.000000001859 -1625.35479759802 -0.000000000294 -1625.35479759791 0.000000000111 -1625.35479759793 -0.000000000015 -1625.35479759781 0.000000000119 -1625.35479760 9 1.620401382400e+03 -7.578115531725e+03 2.459701986993e+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) PT42000.500S Fri Feb 2 20:55:54 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 0.323016 0.516383 -0.121444 -0.352226 -0.155215 -0.189908 -0.355741 0.254169 -0.243169 -0.212405 -0.929311 -0.399406 -0.623525 0.883687 -0.501992 -0.622969 -0.378587 -0.374092 0.177071 0.177051 0.187407 0.214470 0.154125 0.162482 0.154299 0.174864 0.161228 0.167504 0.200856 0.211740 0.185942 0.191194 0.189621 0.195283 0.188986 0.187353 0.201257 -0.00000 -101.56886 -77.21429 -19.18094 -19.16863 -19.16819 -19.10683 -19.10240 -14.35476 -10.29077 -10.26634 -10.24363 -10.22943 -10.22677 -10.20573 -10.20217 -10.17582 -10.15549 -10.15474 -9.48324 -7.24798 -7.23795 -7.23774 -6.69425 -4.85703 -4.85621 -4.85472 -1.12432 -1.06914 -1.05140 -1.05037 -0.99229 -0.94703 -0.88989 -0.79655 -0.76984 -0.75597 -0.73276 -0.71821 -0.71223 -0.65667 -0.63653 -0.62871 -0.58020 -0.55505 -0.53624 -0.53455 -0.50266 -0.49489 -0.48393 -0.47824 -0.47441 -0.46481 -0.46109 -0.45618 -0.45040 -0.43434 -0.43131 -0.42543 -0.41773 -0.40792 -0.40174 -0.39099 -0.38928 -0.38439 -0.37631 -0.37324 -0.36659 -0.36128 -0.35338 -0.35175 -0.34292 -0.34264 -0.33401 -0.33096 -0.32407 -0.31264 -0.28285 -0.25662 -0.25302 -0.03002 -0.01293 -0.00033 0.01240 0.01477 0.01878 0.02272 0.03240 0.03468 0.03869 0.04121 0.04596 0.04630 0.05753 0.05895 0.06336 0.06374 0.07360 0.07447 0.08087 0.08300 0.08863 0.09058 0.09723 0.09964 0.10315 0.10430 0.10557 0.10618 0.11525 0.11614 0.12065 0.12310 0.12653 0.12758 0.13397 0.13685 0.13892 0.14196 0.14361 0.14757 0.15319 0.15466 0.16121 0.16465 0.16713 0.17382 0.17651 0.17815 0.18029 0.18480 0.18729 0.18935 0.19118 0.19381 0.19634 0.19803 0.20455 0.20818 0.21040 0.21582 0.21717 0.22300 0.22864 0.22987 0.23464 0.23887 0.24093 0.24838 0.25312 0.25740 0.25987 0.26686 0.27254 0.27484 0.27817 0.28001 0.28212 0.28960 0.29066 0.29340 0.30053 0.30900 0.31258 0.32056 0.32105 0.32404 0.32694 0.33452 0.33705 0.34542 0.34770 0.34911 0.35830 0.36896 0.37152 0.37641 0.38193 0.38563 0.38660 0.39040 0.39807 0.40746 0.41014 0.41620 0.42679 0.43074 0.44648 0.45109 0.45424 0.45766 0.46154 0.46315 0.47352 0.47782 0.49292 0.50084 0.51021 0.51681 0.51799 0.52485 0.53042 0.53556 0.53915 0.54951 0.56025 0.56605 0.57566 0.58387 0.58587 0.59002 0.59315 0.60086 0.60799 0.61866 0.62142 0.62948 0.63844 0.64643 0.64852 0.65749 0.66084 0.67402 0.67951 0.68650 0.68787 0.69346 0.70030 0.70695 0.71501 0.72117 0.72975 0.73218 0.74140 0.74506 0.74880 0.75519 0.75955 0.76869 0.78196 0.78565 0.78751 0.79354 0.80156 0.82091 0.82994 0.84323 0.86211 0.87066 0.89340 0.90302 0.91024 0.91992 0.93622 0.94274 0.95066 0.95867 0.97137 0.97886 0.99150 1.00710 1.02742 1.03043 1.03490 1.04080 1.05613 1.06695 1.07279 1.09810 1.10543 1.12142 1.13320 1.15403 1.15485 1.16825 1.17941 1.18455 1.21415 1.21787 1.22395 1.23306 1.24377 1.25534 1.25738 1.27342 1.27988 1.29028 1.30123 1.31293 1.32009 1.32360 1.34230 1.36303 1.36735 1.38033 1.38996 1.39210 1.41168 1.43009 1.43191 1.45345 1.46557 1.47393 1.47772 1.48441 1.49287 1.50678 1.51405 1.53101 1.54672 1.54986 1.56412 1.56887 1.57211 1.57353 1.58570 1.58987 1.60070 1.60406 1.60817 1.61611 1.62438 1.63559 1.64188 1.64464 1.65794 1.66532 1.67604 1.68149 1.68289 1.69444 1.70137 1.71344 1.72009 1.72984 1.74687 1.75871 1.76140 1.76970 1.79329 1.80072 1.80994 1.82063 1.82398 1.83152 1.84116 1.85163 1.87016 1.87672 1.88556 1.89860 1.90584 1.91534 1.92801 1.95718 1.96490 1.98299 1.98819 2.01744 2.04046 2.05374 2.06392 2.06720 2.11699 2.12475 2.13278 2.16269 2.16885 2.17111 2.18711 2.19299 2.20888 2.22164 2.23114 2.25389 2.28110 2.29309 2.30507 2.32109 2.34586 2.35441 2.36970 2.40620 2.42802 2.43894 2.44686 2.45892 2.46837 2.47972 2.48744 2.49271 2.50129 2.51219 2.52174 2.52912 2.53716 2.54251 2.54973 2.55644 2.56435 2.57408 2.57815 2.59446 2.60921 2.62269 2.63453 2.64613 2.66521 2.67242 2.68093 2.68626 2.69864 2.70101 2.70703 2.70999 2.72813 2.75184 2.76586 2.78080 2.79271 2.80382 2.81687 2.82270 2.84597 2.86238 2.87173 2.89311 2.90001 2.91008 2.92181 2.92843 2.94022 2.94340 2.95707 2.96591 2.98220 2.99233 2.99531 3.01295 3.01887 3.04183 3.04677 3.05580 3.08150 3.09495 3.11871 3.12724 3.14858 3.16488 3.22727 3.24121 3.29331 3.30260 3.31462 3.35208 3.42323 3.43508 3.46238 3.49409 3.53199 3.60894 3.62012 3.71301 3.76444 3.79367 3.80099 3.80956 3.81132 3.81423 3.82815 3.82996 3.83800 3.84231 3.85508 3.87764 3.90103 3.99093 4.02440 4.02828 4.05795 4.18720 4.19776 4.26877 4.29037 4.87314 4.96257 4.99715 5.03159 5.07043 5.08163 5.09903 5.13401 5.16752 5.19167 5.22250 5.27332 5.27782 5.47031 5.48598 5.60451 5.80325 7.34141 9.80878 13.99673 14.04308 14.13332 23.56983 23.85929 23.89193 23.90727 23.91093 23.92859 23.97204 24.00702 24.02381 24.20466 25.92587 26.21208 26.73843 35.57749 49.89293 49.91964 49.92896 49.95521 50.03268 163.44032 215.80874 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 0.370074 0.509874 -0.134119 -0.356477 -0.176382 -0.220300 -0.344959 0.249519 -0.243716 -0.199594 -0.994525 -0.393247 -0.627522 0.864950 -0.448900 -0.625432 -0.371327 -0.372869 0.177894 0.179111 0.187506 0.218511 0.154219 0.162626 0.155347 0.177792 0.161755 0.169251 0.202658 0.207407 0.186586 0.192808 0.193910 0.198699 0.190477 0.191562 0.206836 -0.00000 -1.47589938e+00 -1.13308954e+00 4.96593058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7514 -2.8800 1.2622 4.8949 -102.2479 -109.2120 -136.3773 -2.1311 15.9773 2.1024 13.6978 6.7337 -20.4316 -2.1311 15.9773 2.1024 -123.8258 4.6098 9.0685 -5.6130 -34.3226 13.5502 -12.2720 -8.9068 -10.2128 -9.8948 -2964.2250 -2203.9676 -1039.3415 16.5554 26.5658 -21.6823 26.3720 86.7296 0.2885 -940.7063 -783.4920 -546.3453 15.5169 23.2045 14.7739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.3547976 2.644E-9 7.242E-6 14.0942076,-1.1723927,-12.9218148,-3.6918078,-3.1369041,-10.9020108 C01 [X(C10H19Cl1N1O5P1)] 1.3904364 1.3022765 0.2820252 -0.000000710 -0.000000738 -0.000004036 -0.000026371 0.000009307 0.000013962 0.000023818 -0.000027510 0.000008411 0.000008646 0.000003448 -0.000003169 0.000017444 0.000001988 -0.000011158 0.000008425 0.000001768 -0.000012630 0.000000262 -0.000000195 -0.000002039 -0.000006931 0.000007512 0.000005749 0.000000641 0.000002116 -0.000007486 0.000000270 -0.000005942 -0.000004497 -0.000000944 -0.000007859 -0.000008755 0.000006474 0.000005742 -0.000000740 -0.000001789 0.000004857 0.000007780 -0.000002587 0.000002010 0.000005443 -0.000018696 0.000019100 -0.000009794 -0.000001443 -0.000005599 -0.000004492 -0.000014320 -0.000013317 0.000001574 -0.000005447 0.000006212 0.000020293 0.000005135 0.000003603 -0.000001672 0.000000489 0.000000731 -0.000000003 -0.000001142 -0.000000451 -0.000001162 0.000002640 -0.000001503 -0.000003086 0.000001947 0.000001144 -0.000000348 0.000002273 0.000001225 0.000002244 0.000002630 0.000002841 0.000001287 0.000001149 -0.000003002 0.000000797 0.000001117 -0.000001508 0.000001334 -0.000002185 -0.000003015 -0.000000261 -0.000001238 -0.000002433 -0.000004361 -0.000000711 -0.000001517 -0.000004454 -0.000003086 -0.000000656 -0.000004507 -0.000000335 0.000000191 0.000005183 -0.000001000 -0.000002286 0.000005081 -0.000001267 -0.000001236 0.000004915 0.000003141 0.000002844 0.000002906 0.000001513 0.000001219 0.000002827 0.000002186 0.000000908 -0.000001139 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:-2.7931,-2.3141,.4639;1.7062,.1211,.8111;.9617,-1.0843,.0357;-1.2403,-.7751,-2.2395;3.1814,-.4894,.8649;1.7359,1.3171,-.2407;1.0944,.5373,2.094;-1.9817,.763,-.7334;-2.311,1.7076,-1.816;-2.2852,1.1697,.6497;-1.4994,-.4447,-1.0749;-1.0976,2.4595,-2.3594;-1.6076,2.4754,1.0578;-1.3173,-1.4651,.025;-.1359,-1.7937,.5467;.211,-2.844,1.5381;4.2908,.3266,1.3395;2.2328,1.1277,-1.5973;-2.7898,1.1423,-2.6184;-3.0504,2.4041,-1.4173;-3.3726,1.2617,.7456;-1.9612,.3736,1.3172;-.5947,3.0274,-1.5745;-.3811,1.7659,-2.8011;-1.4207,3.1583,-3.137;-.5243,2.4064,.9522;-1.9665,3.3238,.4706;-1.8364,2.6765,2.1082;.9606,-3.5137,1.1052;.6485,-2.3865,2.4313;-.6594,-3.4268,1.8339;4.4024,1.215,.7147;5.1749,-.302,1.2558;4.1293,.6108,2.3809;3.2578,.753,-1.574;2.204,2.1102,-2.0627;1.586,.4335,-2.1346; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization Phosphamidon_E CONF106 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:-2.7931,-2.3141,.4639;1.7062,.1211,.8111;.9617,-1.0843,.0357;-1.2403,-.7751,-2.2395;3.1814,-.4894,.8649;1.7359,1.3171,-.2407;1.0944,.5373,2.094;-1.9817,.763,-.7334;-2.311,1.7076,-1.816;-2.2852,1.1697,.6497;-1.4994,-.4447,-1.0749;-1.0976,2.4595,-2.3594;-1.6076,2.4754,1.0578;-1.3173,-1.4651,.025;-.1359,-1.7937,.5467;.211,-2.844,1.5381;4.2908,.3266,1.3395;2.2328,1.1277,-1.5973;-2.7898,1.1423,-2.6184;-3.0504,2.4041,-1.4173;-3.3726,1.2617,.7456;-1.9612,.3736,1.3172;-.5947,3.0274,-1.5745;-.3811,1.7659,-2.8011;-1.4207,3.1583,-3.137;-.5243,2.4064,.9522;-1.9665,3.3238,.4706;-1.8364,2.6765,2.1082;.9606,-3.5137,1.1052;.6485,-2.3865,2.4313;-.6594,-3.4268,1.8339;4.4024,1.215,.7147;5.1749,-.302,1.2558;4.1293,.6108,2.3809;3.2578,.753,-1.574;2.204,2.1102,-2.0627;1.586,.4335,-2.1346; Optimization Phosphamidon_E CONF106 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/CONF106/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 1.7582 1.6151 1.5974 1.593 1.4811 1.4032 1.2381 1.4568 1.4571 1.474 1.4733 1.3445 1.5274 1.092 1.0912 1.5266 1.0955 1.0882 1.5114 1.0915 1.0907 1.0943 1.0906 1.0924 1.0937 1.3326 1.4854 1.0945 1.0948 1.0885 1.0918 1.088 1.0915 1.0916 1.0875 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 99.0119 104.5943 115.7926 106.9792 117.3686 111.6328 124.2668 120.0134 121.565 117.8142 117.9853 124.0731 113.5324 107.8122 106.9834 109.9784 110.7359 107.5635 113.3054 108.0469 108.2155 110.2 109.2442 107.6566 123.6233 118.6321 117.7015 111.4904 110.6667 109.4323 108.6235 108.3473 108.1921 111.1533 112.0084 108.7364 108.8719 108.2025 107.7382 113.9864 121.8287 123.9302 115.2274 114.7013 129.9903 109.182 110.0215 111.9171 107.7432 109.1182 108.7629 110.3139 105.6728 110.1198 110.0626 110.4415 110.1293 110.18 105.7768 109.827 110.1318 110.4267 110.4014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 121.6768 -128.0298 -4.7364 172.1664 63.795 -62.5111 -51.0244 53.3786 -176.9654 103.3506 -79.5917 -59.7111 -178.6442 62.4452 -57.0549 -176.0599 64.8008 102.4939 -135.4098 -19.9715 -81.4402 40.656 156.0943 -57.4346 64.9627 -178.7381 126.7601 -110.8426 5.4565 4.6171 -172.9579 -179.5842 2.8408 -58.6416 62.3776 -178.4849 -179.5274 -58.5081 60.6294 61.7247 -177.2561 -58.1185 -57.8568 64.1813 -176.8649 -179.0496 -57.0116 61.9422 62.8666 -175.0953 -56.1416 -96.214 78.0687 81.4854 -104.2319 176.0458 -0.4646 2.1954 -174.315 -53.7213 64.3252 -174.6355 122.8041 -119.1495 1.8898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00163 0.00180 0.00235 0.00267 0.00297 0.00434 0.00474 0.00766 0.01026 0.01301 0.01504 0.01637 0.01918 0.03373 0.03842 0.04280 0.04307 0.04385 0.04410 0.04594 0.04629 0.04859 0.05198 0.05335 0.05613 0.05736 0.07394 0.08292 0.08334 0.08385 0.08392 0.08425 0.08459 0.10757 0.11209 0.12092 0.12127 0.12263 0.12330 0.12470 0.12621 0.13002 0.13137 0.13653 0.14062 0.14090 0.14272 0.14419 0.15057 0.15214 0.15800 0.16202 0.16451 0.17348 0.18715 0.18837 0.18867 0.18967 0.19227 0.19550 0.20928 0.21300 0.22440 0.22732 0.23927 0.25284 0.26735 0.27714 0.28865 0.29377 0.31242 0.31508 0.31712 0.32444 0.33043 0.33141 0.33264 0.33344 0.33352 0.33549 0.33709 0.33761 0.33772 0.33851 0.34113 0.34300 0.34338 0.34444 0.34555 0.34634 0.35115 0.35232 0.35391 0.35546 0.37930 0.38154 0.39339 0.41031 0.45748 0.55667 0.60074 0.61478 0.72657 0.78211 Angle between quadratic step and forces= 70.03 degrees. 1 2 3 0.00170100 0.00000421 0.00000000 0.00000102 0.00000001 0.00000001 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 3.32257 3.05218 3.01861 3.01034 2.79883 2.65164 2.33958 2.75290 2.75356 2.78544 2.78416 2.54074 2.88636 2.06366 2.06210 2.88478 2.07016 2.05637 2.85609 2.06273 2.06111 2.06792 2.06096 2.06438 2.06674 2.51830 2.80696 2.06831 2.06882 2.05691 2.06330 2.05596 2.06257 2.06276 2.05501 2.06067 1.72808 1.82551 2.02096 1.86714 2.04847 1.94836 2.16887 2.09463 2.12171 2.05625 2.05923 2.16548 1.98151 1.88168 1.86721 1.91949 1.93271 1.87734 1.97755 1.88577 1.88872 1.92335 1.90667 1.87896 2.15763 2.07052 2.05428 1.94588 1.93150 1.90995 1.89584 1.89102 1.88831 1.93999 1.95492 1.89781 1.90017 1.88849 1.88039 1.98944 2.12631 2.16299 2.01110 2.00192 2.26876 1.90558 1.92024 1.95332 1.88047 1.90447 1.89827 1.92534 1.84434 1.92195 1.92095 1.92757 1.92212 1.92300 1.84615 1.91684 1.92216 1.92731 1.92687 2.12366 -2.23454 -0.08267 3.00487 1.11343 -1.09102 -0.89054 0.93163 -3.08863 1.80381 -1.38914 -1.04215 -3.11793 1.08987 -0.99580 -3.07282 1.13099 1.78886 -2.36335 -0.34857 -1.42140 0.70958 2.72436 -1.00242 1.13381 -3.11957 2.21238 -1.93457 0.09523 0.08058 -3.01868 -3.13434 0.04958 -1.02349 1.08869 -3.11515 -3.13334 -1.02116 1.05818 1.07730 -3.09370 -1.01436 -1.00979 1.12017 -3.08688 -3.12501 -0.99504 1.08110 1.09723 -3.05599 -0.97986 -1.67925 1.36256 1.42219 -1.81919 3.07258 -0.00811 0.03832 -3.04237 -0.93761 1.12269 -3.04796 2.14334 -2.07955 0.03298 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00006 0.00000 0.00005 -0.00001 0.00004 -0.00001 -0.00006 -0.00008 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00029 0.00041 -0.00004 -0.00011 0.00017 -0.00013 -0.00035 -0.00006 0.00001 0.00008 0.00001 -0.00008 0.00015 -0.00007 -0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00007 -0.00004 0.00003 -0.00010 0.00004 0.00001 0.00002 -0.00004 0.00004 -0.00003 -0.00005 0.00003 0.00000 0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00008 -0.00014 0.00021 0.00039 -0.00036 -0.00004 -0.00003 -0.00011 0.00009 -0.00003 0.00000 0.00007 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00005 -0.00003 -0.00001 -0.00004 0.00351 0.00341 0.00353 0.00087 0.00057 0.00070 -0.00072 -0.00092 -0.00087 -0.00320 -0.00325 -0.00010 -0.00011 -0.00011 -0.00004 -0.00002 -0.00002 -0.00022 -0.00025 -0.00030 0.00003 -0.00001 -0.00005 -0.00003 0.00006 0.00013 -0.00029 -0.00021 -0.00014 0.00075 0.00101 0.00102 0.00128 0.00005 0.00010 0.00006 0.00009 0.00013 0.00009 0.00010 0.00014 0.00010 0.00000 -0.00003 -0.00000 -0.00011 -0.00014 -0.00012 -0.00012 -0.00015 -0.00013 -0.00135 -0.00146 -0.00159 -0.00170 0.00005 0.00011 0.00017 0.00023 -0.00124 -0.00136 -0.00128 -0.00128 -0.00140 -0.00132 0.00008 0.00006 0.00000 0.00005 -0.00001 0.00004 -0.00001 -0.00006 -0.00008 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00029 0.00041 -0.00004 -0.00011 0.00017 -0.00013 -0.00035 -0.00006 0.00001 0.00008 0.00001 -0.00008 0.00015 -0.00007 -0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00007 -0.00004 0.00003 -0.00010 0.00004 0.00001 0.00002 -0.00004 0.00004 -0.00003 -0.00005 0.00003 0.00000 0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00008 -0.00014 0.00021 0.00039 -0.00036 -0.00004 -0.00003 -0.00011 0.00009 -0.00003 0.00000 0.00007 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00005 -0.00003 -0.00001 -0.00004 0.00351 0.00341 0.00353 0.00087 0.00057 0.00070 -0.00072 -0.00092 -0.00087 -0.00320 -0.00325 -0.00010 -0.00011 -0.00011 -0.00004 -0.00002 -0.00002 -0.00022 -0.00025 -0.00030 0.00003 -0.00001 -0.00005 -0.00003 0.00006 0.00013 -0.00029 -0.00021 -0.00014 0.00075 0.00101 0.00102 0.00128 0.00005 0.00010 0.00006 0.00009 0.00013 0.00009 0.00010 0.00014 0.00010 0.00000 -0.00003 -0.00000 -0.00011 -0.00014 -0.00012 -0.00012 -0.00015 -0.00013 -0.00135 -0.00146 -0.00159 -0.00170 0.00005 0.00011 0.00017 0.00023 -0.00124 -0.00136 -0.00128 -0.00128 -0.00140 -0.00132 3.32265 3.05223 3.01861 3.01038 2.79882 2.65168 2.33957 2.75284 2.75348 2.78545 2.78415 2.54076 2.88636 2.06367 2.06211 2.88480 2.07016 2.05637 2.85608 2.06272 2.06110 2.06792 2.06098 2.06437 2.06674 2.51829 2.80697 2.06833 2.06881 2.05690 2.06331 2.05596 2.06258 2.06277 2.05501 2.06069 1.72780 1.82593 2.02092 1.86703 2.04864 1.94823 2.16851 2.09457 2.12172 2.05633 2.05924 2.16541 1.98167 1.88161 1.86716 1.91942 1.93272 1.87735 1.97755 1.88585 1.88868 1.92338 1.90657 1.87901 2.15765 2.07054 2.05423 1.94592 1.93147 1.90991 1.89587 1.89102 1.88832 1.93993 1.95492 1.89780 1.90018 1.88853 1.88041 1.98936 2.12618 2.16320 2.01149 2.00156 2.26872 1.90555 1.92013 1.95341 1.88045 1.90448 1.89834 1.92537 1.84435 1.92198 1.92094 1.92754 1.92211 1.92301 1.84617 1.91689 1.92213 1.92731 1.92683 2.12717 -2.23114 -0.07914 3.00574 1.11400 -1.09033 -0.89126 0.93071 -3.08950 1.80060 -1.39239 -1.04226 -3.11803 1.08977 -0.99584 -3.07285 1.13097 1.78864 -2.36360 -0.34886 -1.42137 0.70958 2.72431 -1.00245 1.13388 -3.11944 2.21209 -1.93478 0.09510 0.08133 -3.01768 -3.13331 0.05086 -1.02343 1.08879 -3.11509 -3.13326 -1.02103 1.05827 1.07740 -3.09356 -1.01426 -1.00979 1.12014 -3.08688 -3.12511 -0.99518 1.08098 1.09711 -3.05614 -0.97998 -1.68060 1.36109 1.42060 -1.82089 3.07263 -0.00800 0.03849 -3.04214 -0.93885 1.12133 -3.04924 2.14205 -2.08095 0.03166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.006525 0.001702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.624444e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1872.7003067077 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 -0.0471437883 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.127859 0.000000 3.974171 1.615142 0.000000 3.476800 4.334902 3.181328 0.000000 6.259764 1.597378 2.443063 5.410182 0.000000 5.847586 1.593001 2.538297 4.150957 2.564265 0.000000 5.089223 1.481075 2.623734 5.094380 2.630667 2.543780 0.000000 3.400043 4.049502 3.559164 2.276817 5.548019 3.790838 4.184215 0.000000 4.648006 5.055377 4.683387 2.736733 6.494645 4.360224 5.315503 1.473993 0.000000 3.525497 4.129992 3.999944 3.636210 5.716798 4.121120 3.729215 1.473315 2.523871 0.000000 2.745204 3.762044 2.774770 1.238052 5.066972 3.777158 4.211145 1.344502 2.416656 2.489560 0.000000 5.799339 4.835446 4.747192 3.239969 6.115714 3.717877 5.322837 2.510655 1.527395 3.482626 3.200862 0.000000 4.969596 4.072476 4.507480 4.644682 5.635729 3.769187 3.482898 2.506127 3.056641 1.526558 3.617550 3.455074 0.000000 1.758227 3.503681 2.310584 2.368605 4.679245 4.139282 3.755860 2.445649 3.800384 2.875623 1.511376 4.597414 4.083909 0.000000 2.708991 2.670158 1.403188 3.165508 3.578606 3.714963 3.056323 3.403319 4.751075 3.662195 2.511698 5.240232 4.544459 1.332628 0.000000 3.234125 3.399444 2.432545 4.545033 3.849723 4.775436 3.538691 4.793572 6.190936 4.809319 3.938277 6.710451 5.642119 2.554699 1.485382 0.000000 7.610703 2.646083 3.843738 6.679605 1.456771 3.163261 3.291074 6.620629 7.446437 6.665627 6.320705 6.875111 6.283984 6.032387 4.971945 5.170831 0.000000 6.430787 2.662890 3.029181 4.011971 3.094748 1.457120 3.907796 4.317624 4.585943 5.046142 4.083512 3.666943 4.859531 4.685992 4.329270 5.449199 3.674566 0.000000 4.631113 5.746153 5.106422 2.494209 7.102847 5.115230 6.136738 2.085666 1.092044 3.306997 2.562447 2.159926 4.085221 3.994335 5.067687 6.494017 8.152669 5.125377 0.000000 5.085872 5.727455 5.511561 3.749663 7.239909 5.047264 5.744037 2.074380 1.091218 2.526308 3.261654 2.168855 2.865866 4.478265 5.474807 6.849378 8.112390 5.438252 1.761395 0.000000 3.633388 5.205713 4.979303 4.196010 6.784874 5.203097 4.721901 2.090633 2.808466 1.095481 3.120053 4.031234 2.164568 3.489845 4.455479 5.506976 7.743061 6.076830 3.416219 2.467200 0.000000 2.940079 3.710797 3.508709 3.806543 5.234049 4.121389 3.156999 2.087371 3.423269 1.088184 2.570007 4.314372 2.146988 2.337805 2.936454 3.888478 6.252263 5.162670 4.094690 3.575875 1.762773 0.000000 6.125272 4.408104 4.681973 3.913801 5.707608 3.183602 4.744612 2.785420 2.178527 3.354993 3.622579 1.091549 2.873990 4.823169 5.287019 6.694048 6.297145 3.406454 3.075949 2.538496 4.027028 4.155904 0.000000 5.755375 4.484474 4.239648 2.740505 5.587279 3.352447 5.258255 2.800566 2.167593 3.986168 3.019470 1.090694 4.110859 4.393543 4.892763 6.358555 6.406580 2.947758 2.494757 3.073669 4.667158 4.625565 1.772425 0.000000 6.693091 5.881317 5.808790 4.038581 7.106363 4.662892 6.368621 3.439441 2.154660 4.363697 4.152155 1.094297 4.254192 5.602294 6.304239 7.781235 7.789739 4.454467 2.491520 2.486446 4.741511 5.280815 1.772273 1.769847 0.000000 5.260078 3.196513 3.902963 4.563088 4.703744 2.778152 2.723464 2.768764 3.368042 2.172883 3.631569 3.361296 1.090615 4.059167 4.237426 5.333861 5.259396 3.967002 4.413555 3.463546 3.076568 2.515901 2.602876 3.810317 4.253357 0.000000 5.698105 4.884890 5.309877 4.967212 6.418458 4.270895 4.446229 2.829743 2.821228 2.184865 4.099736 3.083969 1.092420 4.853182 5.435571 6.627387 6.992340 5.170470 3.870198 2.363273 2.510862 3.069191 2.480405 3.955364 3.652471 1.775825 0.000000 5.340906 4.556630 5.125272 5.583192 6.061904 4.486262 3.628470 3.428932 4.069828 2.144544 4.470730 4.533447 1.093672 4.665006 5.031187 5.915464 6.607258 5.717368 5.059995 3.738665 2.493615 2.438148 3.902206 5.200835 5.283700 1.769392 1.765647 0.000000 3.992599 3.722172 2.654389 4.850874 3.759789 5.074441 4.172104 5.507091 6.819014 5.716356 4.497034 7.205479 6.516687 3.248438 2.114862 1.094503 5.088601 5.519552 7.043384 7.581025 6.458367 4.867588 7.237770 6.703296 8.257323 6.105392 7.464717 6.866470 0.000000 3.964980 3.167316 2.744563 5.289702 3.530959 4.694564 2.976714 5.181977 6.599994 4.942336 4.547256 7.034430 5.532996 3.240927 2.125649 1.094771 4.671114 5.575814 7.055071 7.172433 5.685068 3.958538 6.848468 6.758776 8.126071 5.151153 6.579473 5.649159 1.768271 0.000000 2.769122 4.385238 3.368799 4.895119 4.931412 5.704989 4.342510 5.088654 6.512449 5.017284 4.249706 7.240485 6.028027 2.748319 2.144321 1.088471 6.231994 6.393962 6.725994 7.091342 5.525219 4.050313 7.299172 6.966052 8.285797 5.900974 7.009804 6.221830 1.778503 1.774788 0.000000 8.018317 2.911245 4.193682 6.672961 2.102069 2.834372 3.647615 6.561908 7.191496 6.688056 6.386604 6.422580 6.150347 6.354064 5.447642 5.892520 1.091850 3.171787 7.927335 7.842493 7.775178 6.447212 5.787576 5.962137 7.247135 5.074298 6.713419 6.557470 5.861727 5.478065 6.958556 0.000000 8.256220 3.522558 4.455578 7.320929 2.040139 4.085091 4.249437 7.503893 8.337483 7.627952 7.070981 7.748565 7.331805 6.709432 5.561691 5.584082 1.087968 4.340538 8.973945 9.062273 8.704277 7.168266 7.237622 7.183632 8.647119 6.317306 8.047522 7.665247 5.300801 5.120051 6.643643 1.786286 0.000000 7.755634 2.928377 4.290388 7.218144 2.099373 3.619417 3.049343 6.860508 7.764961 6.667415 6.688691 7.294432 6.175694 6.286896 5.228535 5.291412 1.091467 4.437347 8.552719 8.318110 7.705549 6.187220 6.618209 6.966469 8.230410 5.188559 6.940338 6.319073 5.355379 4.593687 6.287549 1.793280 1.786699 0.000000 7.083375 2.914674 3.352531 4.796998 2.738220 2.100501 4.263985 5.306547 5.655253 5.986938 4.931007 4.743301 5.793564 5.330008 4.743479 5.648665 3.120542 1.091568 6.149450 6.522630 7.042822 5.978396 4.473726 3.971614 5.487886 4.839417 6.171146 6.573382 5.537214 5.719056 6.665592 2.600341 3.577178 4.052283 0.000000 7.136427 3.530222 4.018885 4.496586 4.035325 2.041431 4.580749 4.593672 4.539635 5.328614 4.606307 3.333287 4.939528 5.435140 5.246346 6.440633 4.371630 1.087466 5.116950 5.302054 6.301112 5.638064 2.985288 2.710476 3.923144 4.076871 5.028266 5.834489 6.573414 6.544859 7.351257 3.653525 5.065298 5.069530 1.786399 0.000000 5.786010 2.964651 2.721006 3.075631 3.520539 2.095274 4.258398 3.847125 4.112364 4.824987 3.378432 3.370018 4.955802 4.086307 3.887776 5.110950 4.404278 1.090459 4.459112 5.088626 5.793863 4.949867 3.434688 2.467603 4.179663 4.227797 5.268903 5.894518 5.144714 5.447832 5.974392 4.081901 4.991639 5.185548 1.792061 1.788417 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:2.6551,2.4391,-.02;-1.8939,.0922,.2865;-.9211,.8648,-.7457;1.7696,-.2773,-2.0013;-3.304,.5447,-.3122;-1.7114,-1.4501,-.068;-1.6482,.355,1.7232;2.0312,-.8976,.1737;2.5801,-2.2034,-.2342;1.9539,-.6044,1.6155;1.7086,-.0194,-.7919;1.5107,-3.2111,-.6511;1.1345,-1.6282,2.3969;1.3011,1.3728,-.3679;.0426,1.8112,-.3653;-.4951,3.1678,-.0882;-4.5346,-.0478,.1944;-1.838,-1.9388,-1.4349;3.2729,-2.0311,-1.0605;3.1605,-2.5824,.6086;2.9757,-.5587,2.0077;1.5087,.3808,1.7388;.7988,-3.3955,.1555;.9632,-2.8525,-1.5237;1.9876,-4.1604,-.9134;.1181,-1.6985,2.008;1.5907,-2.6206,2.3747;1.0793,-1.3102,3.4419;-1.0779,3.5067,-.9504;-1.1662,3.1356,.7762;.2979,3.8863,.1108;-4.5253,-1.129,.0425;-5.338,.4034,-.3841;-4.6564,.1873,1.2533;-2.8165,-1.6747,-1.8401;-1.7379,-3.0199,-1.3729;-1.044,-1.5184,-2.053; 0.4424725 0.2971602 0.2279780 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= 2.04D-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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35479759790 -1625.35479759784 0.000000000060 -1625.35479760 2 1.620401382255e+03 -7.578115532509e+03 2.459701987921e+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. 11447 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686147122. 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 5.40D+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= 2.94D+01 1.31D+00. 111 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 1.98D-01 5.78D-02. 111 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 9.65D-04 2.50D-03. 111 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 3.25D-06 1.95D-04. 89 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 6.83D-09 7.68D-06. 24 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 8.12D-12 2.62D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.00D-09 XBig12= 9.25D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 671 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.168 -3.411 234.533 3.887 1.878 217.973 255.564 -1.864 237.518 7.367 0.911 245.080 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20316.200S Fri Feb 2 21:38:26 2024 -101.56886 -77.21429 -19.18094 -19.16863 -19.16819 -19.10683 -19.10240 -14.35476 -10.29077 -10.26634 -10.24363 -10.22943 -10.22677 -10.20573 -10.20217 -10.17582 -10.15549 -10.15474 -9.48324 -7.24798 -7.23795 -7.23774 -6.69425 -4.85703 -4.85621 -4.85472 -1.12432 -1.06914 -1.05140 -1.05037 -0.99229 -0.94703 -0.88989 -0.79655 -0.76984 -0.75597 -0.73276 -0.71821 -0.71223 -0.65667 -0.63653 -0.62871 -0.58020 -0.55505 -0.53624 -0.53455 -0.50266 -0.49489 -0.48393 -0.47824 -0.47441 -0.46481 -0.46109 -0.45618 -0.45040 -0.43434 -0.43131 -0.42543 -0.41773 -0.40792 -0.40174 -0.39099 -0.38928 -0.38439 -0.37631 -0.37324 -0.36659 -0.36128 -0.35338 -0.35175 -0.34292 -0.34264 -0.33401 -0.33096 -0.32407 -0.31264 -0.28285 -0.25662 -0.25302 -0.03002 -0.01293 -0.00033 0.01240 0.01477 0.01878 0.02272 0.03240 0.03468 0.03869 0.04121 0.04596 0.04630 0.05753 0.05895 0.06336 0.06374 0.07360 0.07447 0.08087 0.08300 0.08863 0.09058 0.09723 0.09964 0.10315 0.10430 0.10557 0.10618 0.11525 0.11614 0.12065 0.12310 0.12653 0.12758 0.13397 0.13685 0.13892 0.14196 0.14361 0.14757 0.15319 0.15466 0.16121 0.16465 0.16713 0.17382 0.17651 0.17815 0.18029 0.18480 0.18729 0.18935 0.19118 0.19381 0.19634 0.19803 0.20455 0.20818 0.21040 0.21582 0.21717 0.22300 0.22864 0.22987 0.23464 0.23887 0.24093 0.24838 0.25312 0.25740 0.25987 0.26686 0.27254 0.27484 0.27817 0.28001 0.28212 0.28960 0.29066 0.29340 0.30053 0.30900 0.31258 0.32056 0.32105 0.32404 0.32694 0.33452 0.33705 0.34542 0.34770 0.34911 0.35830 0.36896 0.37152 0.37641 0.38193 0.38563 0.38660 0.39040 0.39807 0.40746 0.41014 0.41620 0.42679 0.43074 0.44648 0.45109 0.45424 0.45766 0.46154 0.46315 0.47352 0.47782 0.49292 0.50084 0.51021 0.51681 0.51799 0.52485 0.53042 0.53556 0.53915 0.54951 0.56025 0.56605 0.57566 0.58387 0.58587 0.59002 0.59315 0.60086 0.60799 0.61866 0.62142 0.62948 0.63844 0.64643 0.64852 0.65749 0.66084 0.67402 0.67951 0.68650 0.68787 0.69346 0.70030 0.70695 0.71501 0.72117 0.72975 0.73218 0.74140 0.74506 0.74880 0.75519 0.75955 0.76869 0.78196 0.78565 0.78751 0.79354 0.80156 0.82091 0.82994 0.84323 0.86211 0.87066 0.89340 0.90302 0.91024 0.91992 0.93622 0.94274 0.95066 0.95867 0.97137 0.97886 0.99150 1.00710 1.02742 1.03043 1.03490 1.04080 1.05613 1.06695 1.07279 1.09810 1.10543 1.12142 1.13320 1.15403 1.15485 1.16825 1.17941 1.18455 1.21415 1.21787 1.22395 1.23306 1.24377 1.25534 1.25738 1.27342 1.27988 1.29028 1.30123 1.31293 1.32009 1.32360 1.34230 1.36303 1.36735 1.38033 1.38996 1.39210 1.41168 1.43009 1.43191 1.45345 1.46557 1.47393 1.47772 1.48441 1.49287 1.50678 1.51405 1.53101 1.54672 1.54986 1.56412 1.56887 1.57211 1.57353 1.58570 1.58987 1.60070 1.60406 1.60817 1.61611 1.62438 1.63559 1.64188 1.64464 1.65794 1.66532 1.67604 1.68149 1.68289 1.69444 1.70137 1.71344 1.72009 1.72984 1.74687 1.75871 1.76140 1.76970 1.79329 1.80072 1.80994 1.82063 1.82398 1.83152 1.84116 1.85163 1.87016 1.87672 1.88556 1.89860 1.90584 1.91534 1.92801 1.95718 1.96490 1.98299 1.98819 2.01744 2.04046 2.05374 2.06392 2.06720 2.11699 2.12475 2.13278 2.16269 2.16885 2.17111 2.18711 2.19299 2.20888 2.22164 2.23114 2.25389 2.28110 2.29309 2.30507 2.32109 2.34586 2.35441 2.36970 2.40620 2.42802 2.43894 2.44686 2.45892 2.46837 2.47972 2.48744 2.49271 2.50129 2.51219 2.52174 2.52912 2.53716 2.54251 2.54973 2.55644 2.56435 2.57408 2.57815 2.59446 2.60921 2.62269 2.63453 2.64613 2.66521 2.67242 2.68093 2.68626 2.69864 2.70101 2.70703 2.70999 2.72813 2.75184 2.76586 2.78080 2.79271 2.80382 2.81687 2.82270 2.84597 2.86238 2.87173 2.89311 2.90001 2.91008 2.92181 2.92843 2.94022 2.94340 2.95707 2.96591 2.98220 2.99233 2.99531 3.01295 3.01887 3.04183 3.04677 3.05580 3.08150 3.09495 3.11871 3.12724 3.14858 3.16488 3.22727 3.24121 3.29331 3.30260 3.31462 3.35208 3.42323 3.43508 3.46238 3.49409 3.53199 3.60894 3.62012 3.71301 3.76444 3.79367 3.80099 3.80956 3.81132 3.81423 3.82815 3.82996 3.83800 3.84231 3.85508 3.87764 3.90103 3.99093 4.02440 4.02828 4.05795 4.18720 4.19776 4.26877 4.29037 4.87314 4.96257 4.99715 5.03159 5.07043 5.08163 5.09903 5.13401 5.16752 5.19167 5.22250 5.27332 5.27782 5.47031 5.48598 5.60451 5.80325 7.34141 9.80878 13.99673 14.04308 14.13332 23.56983 23.85929 23.89193 23.90727 23.91093 23.92859 23.97204 24.00702 24.02381 24.20466 25.92587 26.21208 26.73843 35.57749 49.89293 49.91964 49.92896 49.95521 50.03268 163.44032 215.80874 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 0.370074 0.509874 -0.134119 -0.356477 -0.176382 -0.220300 -0.344959 0.249519 -0.243716 -0.199594 -0.994525 -0.393247 -0.627522 0.864950 -0.448900 -0.625432 -0.371327 -0.372869 0.177894 0.179111 0.187506 0.218511 0.154219 0.162626 0.155347 0.177792 0.161755 0.169251 0.202658 0.207407 0.186586 0.192808 0.193910 0.198699 0.190477 0.191562 0.206836 -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 0.370074 0.509874 -0.134119 -0.356477 -0.176382 -0.220300 -0.344959 0.249519 0.113289 0.206422 -0.994525 0.078945 -0.118724 0.864950 -0.448900 -0.028781 0.214089 0.216006 -0.00000 -1.47589941e+00 -1.13308951e+00 4.96592991e-01 2.45168059e+02 -3.41060192e+00 2.34532553e+02 3.88749914e+00 1.87765060e+00 2.17972942e+02 -13.3826 0.0003 0.0010 0.0013 6.7523 11.9560 31.8645 38.0048 47.7676 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 31.4833 37.8946 47.4064 63.0855 70.3897 90.2586 106.2029 112.0228 115.6033 124.4447 131.5911 140.7249 142.3949 156.3305 159.1040 176.5343 197.5660 201.8821 218.2896 230.7611 265.1478 283.3962 304.5501 340.2153 346.8048 372.0749 388.0602 411.9034 418.0957 456.5113 472.5012 489.8449 516.4389 568.7673 643.1546 661.5110 709.7423 746.1193 794.9031 800.7852 811.3866 816.7350 840.5116 954.9003 984.2232 994.6134 1021.0303 1036.1665 1038.7941 1060.2495 1078.7728 1087.8586 1105.7132 1130.2849 1169.6779 1172.8318 1177.8885 1193.1620 1196.0872 1215.0886 1237.0872 1244.6540 1318.9502 1343.0627 1381.0205 1399.9162 1407.2381 1415.8901 1419.7295 1459.2034 1468.3738 1472.3486 1472.7410 1475.5904 1477.1898 1478.4966 1480.7904 1482.1930 1483.7745 1486.9903 1488.9210 1493.5991 1499.9848 1505.0308 1631.3558 1729.7661 3028.6717 3032.7486 3036.4015 3038.3747 3045.1855 3049.6954 3059.5489 3085.7362 3095.6442 3101.3500 3103.0378 3121.8512 3125.9355 3128.8111 3132.5983 3135.5432 3146.6250 3159.2296 3164.0240 5.8456 4.2582 4.9222 4.7834 2.8307 2.4739 2.5492 1.9216 2.3335 1.4634 5.1364 2.3324 1.5222 1.5704 3.2766 2.4108 4.0430 3.8341 1.9783 1.6633 1.3899 5.7848 4.7499 3.4494 2.8845 3.6831 6.3095 2.8713 5.5543 7.2949 6.5776 5.1700 5.8779 5.7530 3.7971 5.8644 8.2418 8.4978 2.0034 2.4462 1.4457 7.6018 1.9930 2.0753 3.4231 5.4370 10.6267 2.2929 7.8773 1.6033 2.0801 2.1624 1.7757 1.7083 1.2567 1.2587 2.4983 1.3539 1.3593 4.2305 2.7546 11.2407 1.3574 1.3103 1.2497 1.2567 1.2665 1.2578 1.2598 1.0626 1.3681 1.1074 1.0933 1.0993 1.1277 1.0756 1.0536 1.0448 1.0728 1.1855 1.1778 1.0559 1.0873 1.2276 7.4981 9.5576 1.0709 1.0393 1.0380 1.0377 1.0300 1.0300 1.0616 1.1009 1.1016 1.1025 1.0987 1.0972 1.1092 1.1046 1.1076 1.0973 1.0991 1.1066 1.1074 0.0034 0.0036 0.0065 0.0112 0.0083 0.0119 0.0169 0.0142 0.0184 0.0134 0.0524 0.0272 0.0182 0.0226 0.0489 0.0443 0.0930 0.0921 0.0555 0.0522 0.0576 0.2737 0.2596 0.2352 0.2044 0.3004 0.5598 0.2870 0.5720 0.8957 0.8652 0.7309 0.9237 1.0965 0.9254 1.5120 2.4461 2.7872 0.7458 0.9242 0.5608 2.9876 0.8296 1.1149 1.9537 3.1690 6.5272 1.4504 5.0083 1.0619 1.4262 1.5077 1.2791 1.2858 1.0130 1.0201 2.0423 1.1356 1.1457 3.6800 2.4838 10.2599 1.3912 1.3926 1.4043 1.4511 1.4777 1.4857 1.4961 1.3331 1.7379 1.4144 1.3972 1.4103 1.4499 1.3853 1.3611 1.3523 1.3916 1.5445 1.5383 1.3879 1.4414 1.6383 11.7571 16.8490 5.7879 5.6318 5.6383 5.6444 5.6277 5.6441 5.8547 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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 CONF106 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 1872.7003067077 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 -0.0471437883 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.127859 0.000000 3.974171 1.615142 0.000000 3.476800 4.334902 3.181328 0.000000 6.259764 1.597378 2.443063 5.410182 0.000000 5.847586 1.593001 2.538297 4.150957 2.564265 0.000000 5.089223 1.481075 2.623734 5.094380 2.630667 2.543780 0.000000 3.400043 4.049502 3.559164 2.276817 5.548019 3.790838 4.184215 0.000000 4.648006 5.055377 4.683387 2.736733 6.494645 4.360224 5.315503 1.473993 0.000000 3.525497 4.129992 3.999944 3.636210 5.716798 4.121120 3.729215 1.473315 2.523871 0.000000 2.745204 3.762044 2.774770 1.238052 5.066972 3.777158 4.211145 1.344502 2.416656 2.489560 0.000000 5.799339 4.835446 4.747192 3.239969 6.115714 3.717877 5.322837 2.510655 1.527395 3.482626 3.200862 0.000000 4.969596 4.072476 4.507480 4.644682 5.635729 3.769187 3.482898 2.506127 3.056641 1.526558 3.617550 3.455074 0.000000 1.758227 3.503681 2.310584 2.368605 4.679245 4.139282 3.755860 2.445649 3.800384 2.875623 1.511376 4.597414 4.083909 0.000000 2.708991 2.670158 1.403188 3.165508 3.578606 3.714963 3.056323 3.403319 4.751075 3.662195 2.511698 5.240232 4.544459 1.332628 0.000000 3.234125 3.399444 2.432545 4.545033 3.849723 4.775436 3.538691 4.793572 6.190936 4.809319 3.938277 6.710451 5.642119 2.554699 1.485382 0.000000 7.610703 2.646083 3.843738 6.679605 1.456771 3.163261 3.291074 6.620629 7.446437 6.665627 6.320705 6.875111 6.283984 6.032387 4.971945 5.170831 0.000000 6.430787 2.662890 3.029181 4.011971 3.094748 1.457120 3.907796 4.317624 4.585943 5.046142 4.083512 3.666943 4.859531 4.685992 4.329270 5.449199 3.674566 0.000000 4.631113 5.746153 5.106422 2.494209 7.102847 5.115230 6.136738 2.085666 1.092044 3.306997 2.562447 2.159926 4.085221 3.994335 5.067687 6.494017 8.152669 5.125377 0.000000 5.085872 5.727455 5.511561 3.749663 7.239909 5.047264 5.744037 2.074380 1.091218 2.526308 3.261654 2.168855 2.865866 4.478265 5.474807 6.849378 8.112390 5.438252 1.761395 0.000000 3.633388 5.205713 4.979303 4.196010 6.784874 5.203097 4.721901 2.090633 2.808466 1.095481 3.120053 4.031234 2.164568 3.489845 4.455479 5.506976 7.743061 6.076830 3.416219 2.467200 0.000000 2.940079 3.710797 3.508709 3.806543 5.234049 4.121389 3.156999 2.087371 3.423269 1.088184 2.570007 4.314372 2.146988 2.337805 2.936454 3.888478 6.252263 5.162670 4.094690 3.575875 1.762773 0.000000 6.125272 4.408104 4.681973 3.913801 5.707608 3.183602 4.744612 2.785420 2.178527 3.354993 3.622579 1.091549 2.873990 4.823169 5.287019 6.694048 6.297145 3.406454 3.075949 2.538496 4.027028 4.155904 0.000000 5.755375 4.484474 4.239648 2.740505 5.587279 3.352447 5.258255 2.800566 2.167593 3.986168 3.019470 1.090694 4.110859 4.393543 4.892763 6.358555 6.406580 2.947758 2.494757 3.073669 4.667158 4.625565 1.772425 0.000000 6.693091 5.881317 5.808790 4.038581 7.106363 4.662892 6.368621 3.439441 2.154660 4.363697 4.152155 1.094297 4.254192 5.602294 6.304239 7.781235 7.789739 4.454467 2.491520 2.486446 4.741511 5.280815 1.772273 1.769847 0.000000 5.260078 3.196513 3.902963 4.563088 4.703744 2.778152 2.723464 2.768764 3.368042 2.172883 3.631569 3.361296 1.090615 4.059167 4.237426 5.333861 5.259396 3.967002 4.413555 3.463546 3.076568 2.515901 2.602876 3.810317 4.253357 0.000000 5.698105 4.884890 5.309877 4.967212 6.418458 4.270895 4.446229 2.829743 2.821228 2.184865 4.099736 3.083969 1.092420 4.853182 5.435571 6.627387 6.992340 5.170470 3.870198 2.363273 2.510862 3.069191 2.480405 3.955364 3.652471 1.775825 0.000000 5.340906 4.556630 5.125272 5.583192 6.061904 4.486262 3.628470 3.428932 4.069828 2.144544 4.470730 4.533447 1.093672 4.665006 5.031187 5.915464 6.607258 5.717368 5.059995 3.738665 2.493615 2.438148 3.902206 5.200835 5.283700 1.769392 1.765647 0.000000 3.992599 3.722172 2.654389 4.850874 3.759789 5.074441 4.172104 5.507091 6.819014 5.716356 4.497034 7.205479 6.516687 3.248438 2.114862 1.094503 5.088601 5.519552 7.043384 7.581025 6.458367 4.867588 7.237770 6.703296 8.257323 6.105392 7.464717 6.866470 0.000000 3.964980 3.167316 2.744563 5.289702 3.530959 4.694564 2.976714 5.181977 6.599994 4.942336 4.547256 7.034430 5.532996 3.240927 2.125649 1.094771 4.671114 5.575814 7.055071 7.172433 5.685068 3.958538 6.848468 6.758776 8.126071 5.151153 6.579473 5.649159 1.768271 0.000000 2.769122 4.385238 3.368799 4.895119 4.931412 5.704989 4.342510 5.088654 6.512449 5.017284 4.249706 7.240485 6.028027 2.748319 2.144321 1.088471 6.231994 6.393962 6.725994 7.091342 5.525219 4.050313 7.299172 6.966052 8.285797 5.900974 7.009804 6.221830 1.778503 1.774788 0.000000 8.018317 2.911245 4.193682 6.672961 2.102069 2.834372 3.647615 6.561908 7.191496 6.688056 6.386604 6.422580 6.150347 6.354064 5.447642 5.892520 1.091850 3.171787 7.927335 7.842493 7.775178 6.447212 5.787576 5.962137 7.247135 5.074298 6.713419 6.557470 5.861727 5.478065 6.958556 0.000000 8.256220 3.522558 4.455578 7.320929 2.040139 4.085091 4.249437 7.503893 8.337483 7.627952 7.070981 7.748565 7.331805 6.709432 5.561691 5.584082 1.087968 4.340538 8.973945 9.062273 8.704277 7.168266 7.237622 7.183632 8.647119 6.317306 8.047522 7.665247 5.300801 5.120051 6.643643 1.786286 0.000000 7.755634 2.928377 4.290388 7.218144 2.099373 3.619417 3.049343 6.860508 7.764961 6.667415 6.688691 7.294432 6.175694 6.286896 5.228535 5.291412 1.091467 4.437347 8.552719 8.318110 7.705549 6.187220 6.618209 6.966469 8.230410 5.188559 6.940338 6.319073 5.355379 4.593687 6.287549 1.793280 1.786699 0.000000 7.083375 2.914674 3.352531 4.796998 2.738220 2.100501 4.263985 5.306547 5.655253 5.986938 4.931007 4.743301 5.793564 5.330008 4.743479 5.648665 3.120542 1.091568 6.149450 6.522630 7.042822 5.978396 4.473726 3.971614 5.487886 4.839417 6.171146 6.573382 5.537214 5.719056 6.665592 2.600341 3.577178 4.052283 0.000000 7.136427 3.530222 4.018885 4.496586 4.035325 2.041431 4.580749 4.593672 4.539635 5.328614 4.606307 3.333287 4.939528 5.435140 5.246346 6.440633 4.371630 1.087466 5.116950 5.302054 6.301112 5.638064 2.985288 2.710476 3.923144 4.076871 5.028266 5.834489 6.573414 6.544859 7.351257 3.653525 5.065298 5.069530 1.786399 0.000000 5.786010 2.964651 2.721006 3.075631 3.520539 2.095274 4.258398 3.847125 4.112364 4.824987 3.378432 3.370018 4.955802 4.086307 3.887776 5.110950 4.404278 1.090459 4.459112 5.088626 5.793863 4.949867 3.434688 2.467603 4.179663 4.227797 5.268903 5.894518 5.144714 5.447832 5.974392 4.081901 4.991639 5.185548 1.792061 1.788417 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:2.6551,2.4391,-.02;-1.8939,.0922,.2865;-.9211,.8648,-.7457;1.7696,-.2773,-2.0013;-3.304,.5447,-.3122;-1.7114,-1.4501,-.068;-1.6482,.355,1.7232;2.0312,-.8976,.1737;2.5801,-2.2034,-.2342;1.9539,-.6044,1.6155;1.7086,-.0194,-.7919;1.5107,-3.2111,-.6511;1.1345,-1.6282,2.3969;1.3011,1.3728,-.3679;.0426,1.8112,-.3653;-.4951,3.1678,-.0882;-4.5346,-.0478,.1944;-1.838,-1.9388,-1.4349;3.2729,-2.0311,-1.0605;3.1605,-2.5824,.6086;2.9757,-.5587,2.0077;1.5087,.3808,1.7388;.7988,-3.3955,.1555;.9632,-2.8525,-1.5237;1.9876,-4.1604,-.9134;.1181,-1.6985,2.008;1.5907,-2.6206,2.3747;1.0793,-1.3102,3.4419;-1.0779,3.5067,-.9504;-1.1662,3.1356,.7762;.2979,3.8863,.1108;-4.5253,-1.129,.0425;-5.338,.4034,-.3841;-4.6564,.1873,1.2533;-2.8165,-1.6747,-1.8401;-1.7379,-3.0199,-1.3729;-1.044,-1.5184,-2.053; 0.4424725 0.2971602 0.2279780 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= 2.04D-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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35479759782 -1625.35479759798 -0.000000000159 -1625.35479760 2 1.620401382322e+03 -7.578115533122e+03 2.459701988466e+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. PT366.700S Fri Feb 2 21:39:13 2024 -101.56886 -77.21429 -19.18094 -19.16863 -19.16819 -19.10683 -19.10240 -14.35476 -10.29077 -10.26634 -10.24363 -10.22943 -10.22677 -10.20573 -10.20217 -10.17582 -10.15549 -10.15474 -9.48324 -7.24798 -7.23795 -7.23774 -6.69425 -4.85703 -4.85621 -4.85472 -1.12432 -1.06914 -1.05140 -1.05037 -0.99229 -0.94703 -0.88989 -0.79655 -0.76984 -0.75597 -0.73276 -0.71821 -0.71223 -0.65667 -0.63653 -0.62871 -0.58020 -0.55505 -0.53624 -0.53455 -0.50266 -0.49489 -0.48393 -0.47824 -0.47441 -0.46481 -0.46109 -0.45618 -0.45040 -0.43434 -0.43131 -0.42543 -0.41773 -0.40792 -0.40174 -0.39099 -0.38928 -0.38439 -0.37631 -0.37324 -0.36659 -0.36128 -0.35338 -0.35175 -0.34292 -0.34264 -0.33401 -0.33096 -0.32407 -0.31264 -0.28285 -0.25662 -0.25302 -0.03002 -0.01293 -0.00033 0.01240 0.01477 0.01878 0.02272 0.03240 0.03468 0.03869 0.04121 0.04596 0.04630 0.05753 0.05895 0.06336 0.06374 0.07360 0.07447 0.08087 0.08300 0.08863 0.09058 0.09723 0.09964 0.10315 0.10430 0.10557 0.10618 0.11525 0.11614 0.12065 0.12310 0.12653 0.12758 0.13397 0.13685 0.13892 0.14196 0.14361 0.14757 0.15319 0.15466 0.16121 0.16465 0.16713 0.17382 0.17651 0.17815 0.18029 0.18480 0.18729 0.18935 0.19118 0.19381 0.19634 0.19803 0.20455 0.20818 0.21040 0.21582 0.21717 0.22300 0.22864 0.22987 0.23464 0.23887 0.24093 0.24838 0.25312 0.25740 0.25987 0.26686 0.27254 0.27484 0.27817 0.28001 0.28212 0.28960 0.29066 0.29340 0.30053 0.30900 0.31258 0.32056 0.32105 0.32404 0.32694 0.33452 0.33705 0.34542 0.34770 0.34911 0.35830 0.36896 0.37152 0.37641 0.38193 0.38563 0.38660 0.39040 0.39807 0.40746 0.41014 0.41620 0.42679 0.43074 0.44648 0.45109 0.45424 0.45766 0.46154 0.46315 0.47352 0.47782 0.49292 0.50084 0.51021 0.51681 0.51799 0.52485 0.53042 0.53556 0.53915 0.54951 0.56025 0.56605 0.57566 0.58387 0.58587 0.59002 0.59315 0.60086 0.60799 0.61866 0.62142 0.62948 0.63844 0.64643 0.64852 0.65749 0.66084 0.67402 0.67951 0.68650 0.68787 0.69346 0.70030 0.70695 0.71501 0.72117 0.72975 0.73218 0.74140 0.74506 0.74880 0.75519 0.75955 0.76869 0.78196 0.78565 0.78751 0.79354 0.80156 0.82091 0.82994 0.84323 0.86211 0.87066 0.89340 0.90302 0.91024 0.91992 0.93622 0.94274 0.95066 0.95867 0.97137 0.97886 0.99150 1.00710 1.02742 1.03043 1.03490 1.04080 1.05613 1.06695 1.07279 1.09810 1.10543 1.12142 1.13320 1.15403 1.15485 1.16825 1.17941 1.18455 1.21415 1.21787 1.22395 1.23306 1.24377 1.25534 1.25738 1.27342 1.27988 1.29028 1.30123 1.31293 1.32009 1.32360 1.34230 1.36303 1.36735 1.38033 1.38996 1.39210 1.41168 1.43009 1.43191 1.45345 1.46557 1.47393 1.47772 1.48441 1.49287 1.50678 1.51405 1.53101 1.54672 1.54986 1.56412 1.56887 1.57211 1.57353 1.58570 1.58987 1.60070 1.60406 1.60817 1.61611 1.62438 1.63559 1.64188 1.64464 1.65794 1.66532 1.67604 1.68149 1.68289 1.69444 1.70137 1.71344 1.72009 1.72984 1.74687 1.75871 1.76140 1.76970 1.79329 1.80072 1.80994 1.82063 1.82398 1.83152 1.84116 1.85163 1.87016 1.87672 1.88556 1.89860 1.90584 1.91534 1.92801 1.95718 1.96490 1.98299 1.98819 2.01744 2.04046 2.05374 2.06392 2.06720 2.11699 2.12475 2.13278 2.16269 2.16885 2.17111 2.18711 2.19299 2.20888 2.22164 2.23114 2.25389 2.28110 2.29309 2.30507 2.32109 2.34586 2.35441 2.36970 2.40620 2.42802 2.43894 2.44686 2.45892 2.46837 2.47972 2.48744 2.49271 2.50129 2.51219 2.52174 2.52912 2.53716 2.54251 2.54973 2.55644 2.56435 2.57408 2.57815 2.59446 2.60921 2.62269 2.63453 2.64613 2.66521 2.67242 2.68093 2.68626 2.69864 2.70101 2.70703 2.70999 2.72813 2.75184 2.76586 2.78080 2.79271 2.80382 2.81687 2.82270 2.84597 2.86238 2.87173 2.89311 2.90001 2.91008 2.92181 2.92843 2.94022 2.94340 2.95707 2.96591 2.98220 2.99233 2.99531 3.01295 3.01887 3.04183 3.04677 3.05580 3.08150 3.09495 3.11871 3.12724 3.14858 3.16488 3.22727 3.24121 3.29331 3.30260 3.31462 3.35208 3.42323 3.43508 3.46238 3.49409 3.53199 3.60894 3.62012 3.71301 3.76444 3.79367 3.80099 3.80956 3.81132 3.81423 3.82815 3.82996 3.83800 3.84231 3.85508 3.87764 3.90103 3.99093 4.02440 4.02828 4.05795 4.18720 4.19776 4.26877 4.29037 4.87314 4.96257 4.99715 5.03159 5.07043 5.08163 5.09903 5.13401 5.16752 5.19167 5.22250 5.27332 5.27782 5.47031 5.48598 5.60451 5.80325 7.34141 9.80878 13.99673 14.04308 14.13332 23.56983 23.85929 23.89193 23.90727 23.91093 23.92859 23.97204 24.00702 24.02381 24.20466 25.92587 26.21208 26.73843 35.57749 49.89293 49.91964 49.92896 49.95521 50.03268 163.44032 215.80874 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 0.370074 0.509874 -0.134119 -0.356477 -0.176382 -0.220300 -0.344959 0.249519 -0.243716 -0.199594 -0.994525 -0.393247 -0.627522 0.864950 -0.448900 -0.625432 -0.371327 -0.372869 0.177894 0.179111 0.187506 0.218511 0.154219 0.162626 0.155347 0.177792 0.161755 0.169251 0.202658 0.207407 0.186586 0.192808 0.193910 0.198699 0.190477 0.191562 0.206836 -0.00000 -3.7514 -2.8800 1.2622 4.8949 -102.2479 -109.2120 -136.3773 -2.1311 15.9773 2.1024 13.6978 6.7337 -20.4316 -2.1311 15.9773 2.1024 -123.8258 4.6098 9.0685 -5.6130 -34.3226 13.5502 -12.2720 -8.9068 -10.2128 -9.8948 -2964.2250 -2203.9676 -1039.3415 16.5554 26.5658 -21.6823 26.3720 86.7296 0.2885 -940.7063 -783.4920 -546.3453 15.5169 23.2045 14.7739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2024-02-02T00:00:00.000 0 Wavefunction Phosphamidon_E CONF106 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3547976 RMSD=1.760e-10 Dipole=1.3904364,1.3022764,0.2820252 Quadrupole=14.0942075,-1.1723927,-12.9218148,-3.6918079,-3.1369043,-10.9020106 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.7931358574 -2.3140685 0.4638643264 0 1.7062337901 0.1211040936 0.8110589235 0 0.9616554275 -1.084335254 0.0356856034 0 -1.2402893436 -0.775110788 -2.2395436716 0 3.1813511949 -0.4894250784 0.8648965414 0 1.7358929311 1.3171439378 -0.2407311926 0 1.0943568291 0.5372795576 2.0940188882 0 -1.9817180955 0.7630043074 -0.7334298194 0 -2.3110364069 1.7075934675 -1.8159986706 0 -2.2851682432 1.1696862726 0.6497490742 0 -1.4994037291 -0.4446661691 -1.0748813624 0 -1.0976490554 2.4594980073 -2.3593815965 0 -1.6076209227 2.4753636578 1.0578121768 0 -1.3173121779 -1.4651152817 0.0250208475 0 -0.1358850249 -1.7936968375 0.5467108238 0 0.2109744573 -2.8439880842 1.5381417813 0 4.2908475423 0.3266084522 1.3395422419 0 2.232841913 1.1277394827 -1.5973326415 0 -2.789775161 1.1423438218 -2.6184088647 0 -3.0504457262 2.4040844094 -1.4173366821 0 -3.3725572243 1.2617385146 0.7456159442 0 -1.9611984165 0.3736369328 1.3172021462 0 -0.5946779607 3.0273548217 -1.5745004091 0 -0.3811284373 1.7659156394 -2.8011459307 0 -1.4206797754 3.1583491253 -3.1370342155 0 -0.5243246025 2.4063561663 0.9522318562 0 -1.9665397006 3.3237584689 0.4706273259 0 -1.8363788258 2.6765267257 2.1082038501 0 0.9605790853 -3.5137358014 1.1051669403 0 0.6485165512 -2.3864655605 2.4313121868 0 -0.6594225244 -3.4268101536 1.8339409661 0 4.4024190486 1.2150200092 0.7147124643 0 5.1748930908 -0.3019841571 1.2558220816 0 4.1292844123 0.6108119343 2.3809001907 0 3.2578207746 0.7530458585 -1.5740100075 0 2.2039783529 2.1101989732 -2.0626530864 0 1.5859736429 0.433498006 -2.134633339 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:-2.7931,-2.3141,.4639;1.7062,.1211,.8111;.9617,-1.0843,.0357;-1.2403,-.7751,-2.2395;3.1814,-.4894,.8649;1.7359,1.3171,-.2407;1.0944,.5373,2.094;-1.9817,.763,-.7334;-2.311,1.7076,-1.816;-2.2852,1.1697,.6497;-1.4994,-.4447,-1.0749;-1.0976,2.4595,-2.3594;-1.6076,2.4754,1.0578;-1.3173,-1.4651,.025;-.1359,-1.7937,.5467;.211,-2.844,1.5381;4.2908,.3266,1.3395;2.2328,1.1277,-1.5973;-2.7898,1.1423,-2.6184;-3.0504,2.4041,-1.4173;-3.3726,1.2617,.7456;-1.9612,.3736,1.3172;-.5947,3.0274,-1.5745;-.3811,1.7659,-2.8011;-1.4207,3.1583,-3.137;-.5243,2.4064,.9522;-1.9665,3.3238,.4706;-1.8364,2.6765,2.1082;.9606,-3.5137,1.1052;.6485,-2.3865,2.4313;-.6594,-3.4268,1.8339;4.4024,1.215,.7147;5.1749,-.302,1.2558;4.1293,.6108,2.3809;3.2578,.753,-1.574;2.204,2.1102,-2.0627;1.586,.4335,-2.1346; 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 CONF106 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 1872.7003067077 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 -0.0471437883 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.127859 0.000000 3.974171 1.615142 0.000000 3.476800 4.334902 3.181328 0.000000 6.259764 1.597378 2.443063 5.410182 0.000000 5.847586 1.593001 2.538297 4.150957 2.564265 0.000000 5.089223 1.481075 2.623734 5.094380 2.630667 2.543780 0.000000 3.400043 4.049502 3.559164 2.276817 5.548019 3.790838 4.184215 0.000000 4.648006 5.055377 4.683387 2.736733 6.494645 4.360224 5.315503 1.473993 0.000000 3.525497 4.129992 3.999944 3.636210 5.716798 4.121120 3.729215 1.473315 2.523871 0.000000 2.745204 3.762044 2.774770 1.238052 5.066972 3.777158 4.211145 1.344502 2.416656 2.489560 0.000000 5.799339 4.835446 4.747192 3.239969 6.115714 3.717877 5.322837 2.510655 1.527395 3.482626 3.200862 0.000000 4.969596 4.072476 4.507480 4.644682 5.635729 3.769187 3.482898 2.506127 3.056641 1.526558 3.617550 3.455074 0.000000 1.758227 3.503681 2.310584 2.368605 4.679245 4.139282 3.755860 2.445649 3.800384 2.875623 1.511376 4.597414 4.083909 0.000000 2.708991 2.670158 1.403188 3.165508 3.578606 3.714963 3.056323 3.403319 4.751075 3.662195 2.511698 5.240232 4.544459 1.332628 0.000000 3.234125 3.399444 2.432545 4.545033 3.849723 4.775436 3.538691 4.793572 6.190936 4.809319 3.938277 6.710451 5.642119 2.554699 1.485382 0.000000 7.610703 2.646083 3.843738 6.679605 1.456771 3.163261 3.291074 6.620629 7.446437 6.665627 6.320705 6.875111 6.283984 6.032387 4.971945 5.170831 0.000000 6.430787 2.662890 3.029181 4.011971 3.094748 1.457120 3.907796 4.317624 4.585943 5.046142 4.083512 3.666943 4.859531 4.685992 4.329270 5.449199 3.674566 0.000000 4.631113 5.746153 5.106422 2.494209 7.102847 5.115230 6.136738 2.085666 1.092044 3.306997 2.562447 2.159926 4.085221 3.994335 5.067687 6.494017 8.152669 5.125377 0.000000 5.085872 5.727455 5.511561 3.749663 7.239909 5.047264 5.744037 2.074380 1.091218 2.526308 3.261654 2.168855 2.865866 4.478265 5.474807 6.849378 8.112390 5.438252 1.761395 0.000000 3.633388 5.205713 4.979303 4.196010 6.784874 5.203097 4.721901 2.090633 2.808466 1.095481 3.120053 4.031234 2.164568 3.489845 4.455479 5.506976 7.743061 6.076830 3.416219 2.467200 0.000000 2.940079 3.710797 3.508709 3.806543 5.234049 4.121389 3.156999 2.087371 3.423269 1.088184 2.570007 4.314372 2.146988 2.337805 2.936454 3.888478 6.252263 5.162670 4.094690 3.575875 1.762773 0.000000 6.125272 4.408104 4.681973 3.913801 5.707608 3.183602 4.744612 2.785420 2.178527 3.354993 3.622579 1.091549 2.873990 4.823169 5.287019 6.694048 6.297145 3.406454 3.075949 2.538496 4.027028 4.155904 0.000000 5.755375 4.484474 4.239648 2.740505 5.587279 3.352447 5.258255 2.800566 2.167593 3.986168 3.019470 1.090694 4.110859 4.393543 4.892763 6.358555 6.406580 2.947758 2.494757 3.073669 4.667158 4.625565 1.772425 0.000000 6.693091 5.881317 5.808790 4.038581 7.106363 4.662892 6.368621 3.439441 2.154660 4.363697 4.152155 1.094297 4.254192 5.602294 6.304239 7.781235 7.789739 4.454467 2.491520 2.486446 4.741511 5.280815 1.772273 1.769847 0.000000 5.260078 3.196513 3.902963 4.563088 4.703744 2.778152 2.723464 2.768764 3.368042 2.172883 3.631569 3.361296 1.090615 4.059167 4.237426 5.333861 5.259396 3.967002 4.413555 3.463546 3.076568 2.515901 2.602876 3.810317 4.253357 0.000000 5.698105 4.884890 5.309877 4.967212 6.418458 4.270895 4.446229 2.829743 2.821228 2.184865 4.099736 3.083969 1.092420 4.853182 5.435571 6.627387 6.992340 5.170470 3.870198 2.363273 2.510862 3.069191 2.480405 3.955364 3.652471 1.775825 0.000000 5.340906 4.556630 5.125272 5.583192 6.061904 4.486262 3.628470 3.428932 4.069828 2.144544 4.470730 4.533447 1.093672 4.665006 5.031187 5.915464 6.607258 5.717368 5.059995 3.738665 2.493615 2.438148 3.902206 5.200835 5.283700 1.769392 1.765647 0.000000 3.992599 3.722172 2.654389 4.850874 3.759789 5.074441 4.172104 5.507091 6.819014 5.716356 4.497034 7.205479 6.516687 3.248438 2.114862 1.094503 5.088601 5.519552 7.043384 7.581025 6.458367 4.867588 7.237770 6.703296 8.257323 6.105392 7.464717 6.866470 0.000000 3.964980 3.167316 2.744563 5.289702 3.530959 4.694564 2.976714 5.181977 6.599994 4.942336 4.547256 7.034430 5.532996 3.240927 2.125649 1.094771 4.671114 5.575814 7.055071 7.172433 5.685068 3.958538 6.848468 6.758776 8.126071 5.151153 6.579473 5.649159 1.768271 0.000000 2.769122 4.385238 3.368799 4.895119 4.931412 5.704989 4.342510 5.088654 6.512449 5.017284 4.249706 7.240485 6.028027 2.748319 2.144321 1.088471 6.231994 6.393962 6.725994 7.091342 5.525219 4.050313 7.299172 6.966052 8.285797 5.900974 7.009804 6.221830 1.778503 1.774788 0.000000 8.018317 2.911245 4.193682 6.672961 2.102069 2.834372 3.647615 6.561908 7.191496 6.688056 6.386604 6.422580 6.150347 6.354064 5.447642 5.892520 1.091850 3.171787 7.927335 7.842493 7.775178 6.447212 5.787576 5.962137 7.247135 5.074298 6.713419 6.557470 5.861727 5.478065 6.958556 0.000000 8.256220 3.522558 4.455578 7.320929 2.040139 4.085091 4.249437 7.503893 8.337483 7.627952 7.070981 7.748565 7.331805 6.709432 5.561691 5.584082 1.087968 4.340538 8.973945 9.062273 8.704277 7.168266 7.237622 7.183632 8.647119 6.317306 8.047522 7.665247 5.300801 5.120051 6.643643 1.786286 0.000000 7.755634 2.928377 4.290388 7.218144 2.099373 3.619417 3.049343 6.860508 7.764961 6.667415 6.688691 7.294432 6.175694 6.286896 5.228535 5.291412 1.091467 4.437347 8.552719 8.318110 7.705549 6.187220 6.618209 6.966469 8.230410 5.188559 6.940338 6.319073 5.355379 4.593687 6.287549 1.793280 1.786699 0.000000 7.083375 2.914674 3.352531 4.796998 2.738220 2.100501 4.263985 5.306547 5.655253 5.986938 4.931007 4.743301 5.793564 5.330008 4.743479 5.648665 3.120542 1.091568 6.149450 6.522630 7.042822 5.978396 4.473726 3.971614 5.487886 4.839417 6.171146 6.573382 5.537214 5.719056 6.665592 2.600341 3.577178 4.052283 0.000000 7.136427 3.530222 4.018885 4.496586 4.035325 2.041431 4.580749 4.593672 4.539635 5.328614 4.606307 3.333287 4.939528 5.435140 5.246346 6.440633 4.371630 1.087466 5.116950 5.302054 6.301112 5.638064 2.985288 2.710476 3.923144 4.076871 5.028266 5.834489 6.573414 6.544859 7.351257 3.653525 5.065298 5.069530 1.786399 0.000000 5.786010 2.964651 2.721006 3.075631 3.520539 2.095274 4.258398 3.847125 4.112364 4.824987 3.378432 3.370018 4.955802 4.086307 3.887776 5.110950 4.404278 1.090459 4.459112 5.088626 5.793863 4.949867 3.434688 2.467603 4.179663 4.227797 5.268903 5.894518 5.144714 5.447832 5.974392 4.081901 4.991639 5.185548 1.792061 1.788417 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:2.6551,2.4391,-.02;-1.8939,.0922,.2865;-.9211,.8648,-.7457;1.7696,-.2773,-2.0013;-3.304,.5447,-.3122;-1.7114,-1.4501,-.068;-1.6482,.355,1.7232;2.0312,-.8976,.1737;2.5801,-2.2034,-.2342;1.9539,-.6044,1.6155;1.7086,-.0194,-.7919;1.5107,-3.2111,-.6511;1.1345,-1.6282,2.3969;1.3011,1.3728,-.3679;.0426,1.8112,-.3653;-.4951,3.1678,-.0882;-4.5346,-.0478,.1944;-1.838,-1.9388,-1.4349;3.2729,-2.0311,-1.0605;3.1605,-2.5824,.6086;2.9757,-.5587,2.0077;1.5087,.3808,1.7388;.7988,-3.3955,.1555;.9632,-2.8525,-1.5237;1.9876,-4.1604,-.9134;.1181,-1.6985,2.008;1.5907,-2.6206,2.3747;1.0793,-1.3102,3.4419;-1.0779,3.5067,-.9504;-1.1662,3.1356,.7762;.2979,3.8863,.1108;-4.5253,-1.129,.0425;-5.338,.4034,-.3841;-4.6564,.1873,1.2533;-2.8165,-1.6747,-1.8401;-1.7379,-3.0199,-1.3729;-1.044,-1.5184,-2.053; 0.4424725 0.2971602 0.2279780 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= 2.04D-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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35479759782 -1625.35479759794 -0.000000000124 -1625.35479760 2 1.620401382322e+03 -7.578115533122e+03 2.459701988466e+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 4.8839 253.86 0.0084 0.000 77 80 0.10793 79 80 0.65875 79 81 0.18548 -1625.17531654 2 Singlet-A 5.4840 226.08 0.0727 0.000 77 80 -0.43281 77 81 -0.10113 78 80 0.49857 78 81 -0.10894 79 80 0.14539 3 Singlet-A 5.5406 223.77 0.0480 0.000 77 80 0.49891 78 80 0.40329 78 81 -0.16533 79 81 -0.20243 4 Singlet-A 5.7577 215.33 0.0679 0.000 78 80 0.14632 78 81 0.66976 5 Singlet-A 6.0169 206.06 0.1714 0.000 77 81 0.26801 78 80 0.21491 79 80 -0.14609 79 81 0.55975 6 Singlet-A 6.1562 201.40 0.0104 0.000 79 82 0.66689 79 83 0.15228 7 Singlet-A 6.3416 195.51 0.0067 0.000 78 82 0.66353 78 83 0.11061 78 84 0.19166 8 Singlet-A 6.4331 192.73 0.0873 0.000 77 80 -0.12838 77 81 0.47225 79 81 -0.18565 79 83 -0.24222 79 84 0.22067 79 85 0.11348 79 86 0.15430 79 87 0.13446 79 90 -0.11003 9 Singlet-A 6.5838 188.32 0.0824 0.000 77 81 0.29575 79 81 -0.12439 79 82 -0.12701 79 83 0.47257 79 84 0.11482 79 85 -0.26328 79 86 -0.21901 79 87 -0.10235 10 Singlet-A 6.6669 185.97 0.0179 0.000 77 81 -0.10838 78 82 -0.14963 78 83 0.57406 78 84 0.13480 78 85 -0.14309 78 86 -0.25573 79 84 0.11152 PT9511.500S Fri Feb 2 21:59:07 2024 -101.56886 -77.21429 -19.18094 -19.16863 -19.16819 -19.10683 -19.10240 -14.35476 -10.29077 -10.26634 -10.24363 -10.22943 -10.22677 -10.20573 -10.20217 -10.17582 -10.15549 -10.15474 -9.48324 -7.24798 -7.23795 -7.23774 -6.69425 -4.85703 -4.85621 -4.85472 -1.12432 -1.06914 -1.05140 -1.05037 -0.99229 -0.94703 -0.88989 -0.79655 -0.76984 -0.75597 -0.73276 -0.71821 -0.71223 -0.65667 -0.63653 -0.62871 -0.58020 -0.55505 -0.53624 -0.53455 -0.50266 -0.49489 -0.48393 -0.47824 -0.47441 -0.46481 -0.46109 -0.45618 -0.45040 -0.43434 -0.43131 -0.42543 -0.41773 -0.40792 -0.40174 -0.39099 -0.38928 -0.38439 -0.37631 -0.37324 -0.36659 -0.36128 -0.35338 -0.35175 -0.34292 -0.34264 -0.33401 -0.33096 -0.32407 -0.31264 -0.28285 -0.25662 -0.25302 -0.03002 -0.01293 -0.00033 0.01240 0.01477 0.01878 0.02272 0.03240 0.03468 0.03869 0.04121 0.04596 0.04630 0.05753 0.05895 0.06336 0.06374 0.07360 0.07447 0.08087 0.08300 0.08863 0.09058 0.09723 0.09964 0.10315 0.10430 0.10557 0.10618 0.11525 0.11614 0.12065 0.12310 0.12653 0.12758 0.13397 0.13685 0.13892 0.14196 0.14361 0.14757 0.15319 0.15466 0.16121 0.16465 0.16713 0.17382 0.17651 0.17815 0.18029 0.18480 0.18729 0.18935 0.19118 0.19381 0.19634 0.19803 0.20455 0.20818 0.21040 0.21582 0.21717 0.22300 0.22864 0.22987 0.23464 0.23887 0.24093 0.24838 0.25312 0.25740 0.25987 0.26686 0.27254 0.27484 0.27817 0.28001 0.28212 0.28960 0.29066 0.29340 0.30053 0.30900 0.31258 0.32056 0.32105 0.32404 0.32694 0.33452 0.33705 0.34542 0.34770 0.34911 0.35830 0.36896 0.37152 0.37641 0.38193 0.38563 0.38660 0.39040 0.39807 0.40746 0.41014 0.41620 0.42679 0.43074 0.44648 0.45109 0.45424 0.45766 0.46154 0.46315 0.47352 0.47782 0.49292 0.50084 0.51021 0.51681 0.51799 0.52485 0.53042 0.53556 0.53915 0.54951 0.56025 0.56605 0.57566 0.58387 0.58587 0.59002 0.59315 0.60086 0.60799 0.61866 0.62142 0.62948 0.63844 0.64643 0.64852 0.65749 0.66084 0.67402 0.67951 0.68650 0.68787 0.69346 0.70030 0.70695 0.71501 0.72117 0.72975 0.73218 0.74140 0.74506 0.74880 0.75519 0.75955 0.76869 0.78196 0.78565 0.78751 0.79354 0.80156 0.82091 0.82994 0.84323 0.86211 0.87066 0.89340 0.90302 0.91024 0.91992 0.93622 0.94274 0.95066 0.95867 0.97137 0.97886 0.99150 1.00710 1.02742 1.03043 1.03490 1.04080 1.05613 1.06695 1.07279 1.09810 1.10543 1.12142 1.13320 1.15403 1.15485 1.16825 1.17941 1.18455 1.21415 1.21787 1.22395 1.23306 1.24377 1.25534 1.25738 1.27342 1.27988 1.29028 1.30123 1.31293 1.32009 1.32360 1.34230 1.36303 1.36735 1.38033 1.38996 1.39210 1.41168 1.43009 1.43191 1.45345 1.46557 1.47393 1.47772 1.48441 1.49287 1.50678 1.51405 1.53101 1.54672 1.54986 1.56412 1.56887 1.57211 1.57353 1.58570 1.58987 1.60070 1.60406 1.60817 1.61611 1.62438 1.63559 1.64188 1.64464 1.65794 1.66532 1.67604 1.68149 1.68289 1.69444 1.70137 1.71344 1.72009 1.72984 1.74687 1.75871 1.76140 1.76970 1.79329 1.80072 1.80994 1.82063 1.82398 1.83152 1.84116 1.85163 1.87016 1.87672 1.88556 1.89860 1.90584 1.91534 1.92801 1.95718 1.96490 1.98299 1.98819 2.01744 2.04046 2.05374 2.06392 2.06720 2.11699 2.12475 2.13278 2.16269 2.16885 2.17111 2.18711 2.19299 2.20888 2.22164 2.23114 2.25389 2.28110 2.29309 2.30507 2.32109 2.34586 2.35441 2.36970 2.40620 2.42802 2.43894 2.44686 2.45892 2.46837 2.47972 2.48744 2.49271 2.50129 2.51219 2.52174 2.52912 2.53716 2.54251 2.54973 2.55644 2.56435 2.57408 2.57815 2.59446 2.60921 2.62269 2.63453 2.64613 2.66521 2.67242 2.68093 2.68626 2.69864 2.70101 2.70703 2.70999 2.72813 2.75184 2.76586 2.78080 2.79271 2.80382 2.81687 2.82270 2.84597 2.86238 2.87173 2.89311 2.90001 2.91008 2.92181 2.92843 2.94022 2.94340 2.95707 2.96591 2.98220 2.99233 2.99531 3.01295 3.01887 3.04183 3.04677 3.05580 3.08150 3.09495 3.11871 3.12724 3.14858 3.16488 3.22727 3.24121 3.29331 3.30260 3.31462 3.35208 3.42323 3.43508 3.46238 3.49409 3.53199 3.60894 3.62012 3.71301 3.76444 3.79367 3.80099 3.80956 3.81132 3.81423 3.82815 3.82996 3.83800 3.84231 3.85508 3.87764 3.90103 3.99093 4.02440 4.02828 4.05795 4.18720 4.19776 4.26877 4.29037 4.87314 4.96257 4.99715 5.03159 5.07043 5.08163 5.09903 5.13401 5.16752 5.19167 5.22250 5.27332 5.27782 5.47031 5.48598 5.60451 5.80325 7.34141 9.80878 13.99673 14.04308 14.13332 23.56983 23.85929 23.89193 23.90727 23.91093 23.92859 23.97204 24.00702 24.02381 24.20466 25.92587 26.21208 26.73843 35.57749 49.89293 49.91964 49.92896 49.95521 50.03268 163.44032 215.80874 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 0.370074 0.509874 -0.134119 -0.356477 -0.176382 -0.220300 -0.344959 0.249519 -0.243716 -0.199594 -0.994525 -0.393247 -0.627522 0.864950 -0.448900 -0.625432 -0.371327 -0.372869 0.177894 0.179111 0.187506 0.218511 0.154219 0.162626 0.155347 0.177792 0.161755 0.169251 0.202658 0.207407 0.186586 0.192808 0.193910 0.198699 0.190477 0.191562 0.206836 -0.00000 -3.7514 -2.8800 1.2622 4.8949 -102.2479 -109.2120 -136.3773 -2.1311 15.9773 2.1024 13.6978 6.7337 -20.4316 -2.1311 15.9773 2.1024 -123.8258 4.6098 9.0685 -5.6130 -34.3226 13.5502 -12.2720 -8.9068 -10.2128 -9.8948 -2964.2250 -2203.9676 -1039.3415 16.5554 26.5658 -21.6823 26.3720 86.7296 0.2885 -940.7063 -783.4920 -546.3453 15.5169 23.2045 14.7739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2024-02-02T00:00:00.000 0 Electronic spectrum Phosphamidon_E CONF106 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3547976 RMSD=1.799e-10 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.7931358574 -2.3140685 0.4638643264 0 1.7062337901 0.1211040936 0.8110589235 0 0.9616554275 -1.084335254 0.0356856034 0 -1.2402893436 -0.775110788 -2.2395436716 0 3.1813511949 -0.4894250784 0.8648965414 0 1.7358929311 1.3171439378 -0.2407311926 0 1.0943568291 0.5372795576 2.0940188882 0 -1.9817180955 0.7630043074 -0.7334298194 0 -2.3110364069 1.7075934675 -1.8159986706 0 -2.2851682432 1.1696862726 0.6497490742 0 -1.4994037291 -0.4446661691 -1.0748813624 0 -1.0976490554 2.4594980073 -2.3593815965 0 -1.6076209227 2.4753636578 1.0578121768 0 -1.3173121779 -1.4651152817 0.0250208475 0 -0.1358850249 -1.7936968375 0.5467108238 0 0.2109744573 -2.8439880842 1.5381417813 0 4.2908475423 0.3266084522 1.3395422419 0 2.232841913 1.1277394827 -1.5973326415 0 -2.789775161 1.1423438218 -2.6184088647 0 -3.0504457262 2.4040844094 -1.4173366821 0 -3.3725572243 1.2617385146 0.7456159442 0 -1.9611984165 0.3736369328 1.3172021462 0 -0.5946779607 3.0273548217 -1.5745004091 0 -0.3811284373 1.7659156394 -2.8011459307 0 -1.4206797754 3.1583491253 -3.1370342155 0 -0.5243246025 2.4063561663 0.9522318562 0 -1.9665397006 3.3237584689 0.4706273259 0 -1.8363788258 2.6765267257 2.1082038501 0 0.9605790853 -3.5137358014 1.1051669403 0 0.6485165512 -2.3864655605 2.4313121868 0 -0.6594225244 -3.4268101536 1.8339409661 0 4.4024190486 1.2150200092 0.7147124643 0 5.1748930908 -0.3019841571 1.2558220816 0 4.1292844123 0.6108119343 2.3809001907 0 3.2578207746 0.7530458585 -1.5740100075 0 2.2039783529 2.1101989732 -2.0626530864 0 1.5859736429 0.433498006 -2.134633339 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:-2.7931,-2.3141,.4639;1.7062,.1211,.8111;.9617,-1.0843,.0357;-1.2403,-.7751,-2.2395;3.1814,-.4894,.8649;1.7359,1.3171,-.2407;1.0944,.5373,2.094;-1.9817,.763,-.7334;-2.311,1.7076,-1.816;-2.2852,1.1697,.6497;-1.4994,-.4447,-1.0749;-1.0976,2.4595,-2.3594;-1.6076,2.4754,1.0578;-1.3173,-1.4651,.025;-.1359,-1.7937,.5467;.211,-2.844,1.5381;4.2908,.3266,1.3395;2.2328,1.1277,-1.5973;-2.7898,1.1423,-2.6184;-3.0504,2.4041,-1.4173;-3.3726,1.2617,.7456;-1.9612,.3736,1.3172;-.5947,3.0274,-1.5745;-.3811,1.7659,-2.8011;-1.4207,3.1583,-3.137;-.5243,2.4064,.9522;-1.9665,3.3238,.4706;-1.8364,2.6765,2.1082;.9606,-3.5137,1.1052;.6485,-2.3865,2.4313;-.6594,-3.4268,1.8339;4.4024,1.215,.7147;5.1749,-.302,1.2558;4.1293,.6108,2.3809;3.2578,.753,-1.574;2.204,2.1102,-2.0627;1.586,.4335,-2.1346; 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 CONF106 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 1872.7003067077 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 -0.0471437883 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.127859 0.000000 3.974171 1.615142 0.000000 3.476800 4.334902 3.181328 0.000000 6.259764 1.597378 2.443063 5.410182 0.000000 5.847586 1.593001 2.538297 4.150957 2.564265 0.000000 5.089223 1.481075 2.623734 5.094380 2.630667 2.543780 0.000000 3.400043 4.049502 3.559164 2.276817 5.548019 3.790838 4.184215 0.000000 4.648006 5.055377 4.683387 2.736733 6.494645 4.360224 5.315503 1.473993 0.000000 3.525497 4.129992 3.999944 3.636210 5.716798 4.121120 3.729215 1.473315 2.523871 0.000000 2.745204 3.762044 2.774770 1.238052 5.066972 3.777158 4.211145 1.344502 2.416656 2.489560 0.000000 5.799339 4.835446 4.747192 3.239969 6.115714 3.717877 5.322837 2.510655 1.527395 3.482626 3.200862 0.000000 4.969596 4.072476 4.507480 4.644682 5.635729 3.769187 3.482898 2.506127 3.056641 1.526558 3.617550 3.455074 0.000000 1.758227 3.503681 2.310584 2.368605 4.679245 4.139282 3.755860 2.445649 3.800384 2.875623 1.511376 4.597414 4.083909 0.000000 2.708991 2.670158 1.403188 3.165508 3.578606 3.714963 3.056323 3.403319 4.751075 3.662195 2.511698 5.240232 4.544459 1.332628 0.000000 3.234125 3.399444 2.432545 4.545033 3.849723 4.775436 3.538691 4.793572 6.190936 4.809319 3.938277 6.710451 5.642119 2.554699 1.485382 0.000000 7.610703 2.646083 3.843738 6.679605 1.456771 3.163261 3.291074 6.620629 7.446437 6.665627 6.320705 6.875111 6.283984 6.032387 4.971945 5.170831 0.000000 6.430787 2.662890 3.029181 4.011971 3.094748 1.457120 3.907796 4.317624 4.585943 5.046142 4.083512 3.666943 4.859531 4.685992 4.329270 5.449199 3.674566 0.000000 4.631113 5.746153 5.106422 2.494209 7.102847 5.115230 6.136738 2.085666 1.092044 3.306997 2.562447 2.159926 4.085221 3.994335 5.067687 6.494017 8.152669 5.125377 0.000000 5.085872 5.727455 5.511561 3.749663 7.239909 5.047264 5.744037 2.074380 1.091218 2.526308 3.261654 2.168855 2.865866 4.478265 5.474807 6.849378 8.112390 5.438252 1.761395 0.000000 3.633388 5.205713 4.979303 4.196010 6.784874 5.203097 4.721901 2.090633 2.808466 1.095481 3.120053 4.031234 2.164568 3.489845 4.455479 5.506976 7.743061 6.076830 3.416219 2.467200 0.000000 2.940079 3.710797 3.508709 3.806543 5.234049 4.121389 3.156999 2.087371 3.423269 1.088184 2.570007 4.314372 2.146988 2.337805 2.936454 3.888478 6.252263 5.162670 4.094690 3.575875 1.762773 0.000000 6.125272 4.408104 4.681973 3.913801 5.707608 3.183602 4.744612 2.785420 2.178527 3.354993 3.622579 1.091549 2.873990 4.823169 5.287019 6.694048 6.297145 3.406454 3.075949 2.538496 4.027028 4.155904 0.000000 5.755375 4.484474 4.239648 2.740505 5.587279 3.352447 5.258255 2.800566 2.167593 3.986168 3.019470 1.090694 4.110859 4.393543 4.892763 6.358555 6.406580 2.947758 2.494757 3.073669 4.667158 4.625565 1.772425 0.000000 6.693091 5.881317 5.808790 4.038581 7.106363 4.662892 6.368621 3.439441 2.154660 4.363697 4.152155 1.094297 4.254192 5.602294 6.304239 7.781235 7.789739 4.454467 2.491520 2.486446 4.741511 5.280815 1.772273 1.769847 0.000000 5.260078 3.196513 3.902963 4.563088 4.703744 2.778152 2.723464 2.768764 3.368042 2.172883 3.631569 3.361296 1.090615 4.059167 4.237426 5.333861 5.259396 3.967002 4.413555 3.463546 3.076568 2.515901 2.602876 3.810317 4.253357 0.000000 5.698105 4.884890 5.309877 4.967212 6.418458 4.270895 4.446229 2.829743 2.821228 2.184865 4.099736 3.083969 1.092420 4.853182 5.435571 6.627387 6.992340 5.170470 3.870198 2.363273 2.510862 3.069191 2.480405 3.955364 3.652471 1.775825 0.000000 5.340906 4.556630 5.125272 5.583192 6.061904 4.486262 3.628470 3.428932 4.069828 2.144544 4.470730 4.533447 1.093672 4.665006 5.031187 5.915464 6.607258 5.717368 5.059995 3.738665 2.493615 2.438148 3.902206 5.200835 5.283700 1.769392 1.765647 0.000000 3.992599 3.722172 2.654389 4.850874 3.759789 5.074441 4.172104 5.507091 6.819014 5.716356 4.497034 7.205479 6.516687 3.248438 2.114862 1.094503 5.088601 5.519552 7.043384 7.581025 6.458367 4.867588 7.237770 6.703296 8.257323 6.105392 7.464717 6.866470 0.000000 3.964980 3.167316 2.744563 5.289702 3.530959 4.694564 2.976714 5.181977 6.599994 4.942336 4.547256 7.034430 5.532996 3.240927 2.125649 1.094771 4.671114 5.575814 7.055071 7.172433 5.685068 3.958538 6.848468 6.758776 8.126071 5.151153 6.579473 5.649159 1.768271 0.000000 2.769122 4.385238 3.368799 4.895119 4.931412 5.704989 4.342510 5.088654 6.512449 5.017284 4.249706 7.240485 6.028027 2.748319 2.144321 1.088471 6.231994 6.393962 6.725994 7.091342 5.525219 4.050313 7.299172 6.966052 8.285797 5.900974 7.009804 6.221830 1.778503 1.774788 0.000000 8.018317 2.911245 4.193682 6.672961 2.102069 2.834372 3.647615 6.561908 7.191496 6.688056 6.386604 6.422580 6.150347 6.354064 5.447642 5.892520 1.091850 3.171787 7.927335 7.842493 7.775178 6.447212 5.787576 5.962137 7.247135 5.074298 6.713419 6.557470 5.861727 5.478065 6.958556 0.000000 8.256220 3.522558 4.455578 7.320929 2.040139 4.085091 4.249437 7.503893 8.337483 7.627952 7.070981 7.748565 7.331805 6.709432 5.561691 5.584082 1.087968 4.340538 8.973945 9.062273 8.704277 7.168266 7.237622 7.183632 8.647119 6.317306 8.047522 7.665247 5.300801 5.120051 6.643643 1.786286 0.000000 7.755634 2.928377 4.290388 7.218144 2.099373 3.619417 3.049343 6.860508 7.764961 6.667415 6.688691 7.294432 6.175694 6.286896 5.228535 5.291412 1.091467 4.437347 8.552719 8.318110 7.705549 6.187220 6.618209 6.966469 8.230410 5.188559 6.940338 6.319073 5.355379 4.593687 6.287549 1.793280 1.786699 0.000000 7.083375 2.914674 3.352531 4.796998 2.738220 2.100501 4.263985 5.306547 5.655253 5.986938 4.931007 4.743301 5.793564 5.330008 4.743479 5.648665 3.120542 1.091568 6.149450 6.522630 7.042822 5.978396 4.473726 3.971614 5.487886 4.839417 6.171146 6.573382 5.537214 5.719056 6.665592 2.600341 3.577178 4.052283 0.000000 7.136427 3.530222 4.018885 4.496586 4.035325 2.041431 4.580749 4.593672 4.539635 5.328614 4.606307 3.333287 4.939528 5.435140 5.246346 6.440633 4.371630 1.087466 5.116950 5.302054 6.301112 5.638064 2.985288 2.710476 3.923144 4.076871 5.028266 5.834489 6.573414 6.544859 7.351257 3.653525 5.065298 5.069530 1.786399 0.000000 5.786010 2.964651 2.721006 3.075631 3.520539 2.095274 4.258398 3.847125 4.112364 4.824987 3.378432 3.370018 4.955802 4.086307 3.887776 5.110950 4.404278 1.090459 4.459112 5.088626 5.793863 4.949867 3.434688 2.467603 4.179663 4.227797 5.268903 5.894518 5.144714 5.447832 5.974392 4.081901 4.991639 5.185548 1.792061 1.788417 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:2.6551,2.4391,-.02;-1.8939,.0922,.2865;-.9211,.8648,-.7457;1.7696,-.2773,-2.0013;-3.304,.5447,-.3122;-1.7114,-1.4501,-.068;-1.6482,.355,1.7232;2.0312,-.8976,.1737;2.5801,-2.2034,-.2342;1.9539,-.6044,1.6155;1.7086,-.0194,-.7919;1.5107,-3.2111,-.6511;1.1345,-1.6282,2.3969;1.3011,1.3728,-.3679;.0426,1.8112,-.3653;-.4951,3.1678,-.0882;-4.5346,-.0478,.1944;-1.838,-1.9388,-1.4349;3.2729,-2.0311,-1.0605;3.1605,-2.5824,.6086;2.9757,-.5587,2.0077;1.5087,.3808,1.7388;.7988,-3.3955,.1555;.9632,-2.8525,-1.5237;1.9876,-4.1604,-.9134;.1181,-1.6985,2.008;1.5907,-2.6206,2.3747;1.0793,-1.3102,3.4419;-1.0779,3.5067,-.9504;-1.1662,3.1356,.7762;.2979,3.8863,.1108;-4.5253,-1.129,.0425;-5.338,.4034,-.3841;-4.6564,.1873,1.2533;-2.8165,-1.6747,-1.8401;-1.7379,-3.0199,-1.3729;-1.044,-1.5184,-2.053; 0.4424725 0.2971602 0.2279780 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= 1.18D-06 NBF= 889 NBsUse= 889 1.00D-06 EigRej= -1.00D+00 NBFU= 889 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= 986 986 986 986 986 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35985102058 -1625.45466786751 -0.094816846927 -1625.45415213988 0.000515727631 -1625.45642855306 -0.002276413189 -1625.45650615067 -0.000077597603 -1625.45651511526 -0.000008964592 -1625.45651680032 -0.000001685063 -1625.45651688644 -0.000000086121 -1625.45651691561 -0.000000029163 -1625.45651691659 -0.000000000988 -1625.45651691664 -0.000000000049 -1625.45651691681 -0.000000000168 -1625.45651692 12 1.620078937293e+03 -7.578554649380e+03 2.460361830435e+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. PT9381S Fri Feb 2 22:18:44 2024 -101.56638 -77.19449 -19.17903 -19.16647 -19.16608 -19.10265 -19.10108 -14.35327 -10.28748 -10.26360 -10.24052 -10.22664 -10.22426 -10.20393 -10.20052 -10.17398 -10.15414 -10.15354 -9.48085 -7.24487 -7.23596 -7.23573 -6.67021 -4.83358 -4.83279 -4.83063 -1.11557 -1.06299 -1.04734 -1.04440 -0.98292 -0.94445 -0.88599 -0.79272 -0.76863 -0.75442 -0.72849 -0.71572 -0.70887 -0.65444 -0.63525 -0.62466 -0.57768 -0.55053 -0.53335 -0.53124 -0.49932 -0.49270 -0.48227 -0.47651 -0.47268 -0.46359 -0.45962 -0.45472 -0.44890 -0.43276 -0.42915 -0.42337 -0.41670 -0.40642 -0.40012 -0.39049 -0.38831 -0.38214 -0.37539 -0.37112 -0.36568 -0.36065 -0.35228 -0.35074 -0.34207 -0.34167 -0.33291 -0.32936 -0.32271 -0.31158 -0.28164 -0.25612 -0.25170 -0.02919 -0.01273 -0.00035 0.01149 0.01391 0.01799 0.02269 0.03141 0.03361 0.03843 0.03939 0.04439 0.04508 0.05569 0.05750 0.06138 0.06299 0.07116 0.07179 0.07915 0.08129 0.08665 0.08935 0.09465 0.09690 0.10049 0.10247 0.10301 0.10531 0.11399 0.11445 0.11930 0.12095 0.12389 0.12490 0.13090 0.13433 0.13571 0.13917 0.14055 0.14469 0.14878 0.15111 0.15684 0.16153 0.16422 0.16787 0.17225 0.17355 0.17594 0.17940 0.18203 0.18336 0.18619 0.18939 0.19010 0.19368 0.19798 0.20000 0.20419 0.20784 0.21209 0.21673 0.22083 0.22281 0.22462 0.22899 0.23214 0.23892 0.24321 0.24515 0.24922 0.25428 0.25886 0.26239 0.26537 0.26811 0.27042 0.27208 0.27598 0.28042 0.28082 0.28979 0.29611 0.29905 0.30347 0.30782 0.31017 0.31124 0.31383 0.32097 0.32368 0.32443 0.32943 0.32971 0.33269 0.34201 0.34541 0.34687 0.35069 0.35362 0.35702 0.35843 0.36173 0.36523 0.37265 0.37425 0.37932 0.38300 0.38635 0.39201 0.40098 0.40302 0.40684 0.41272 0.41811 0.42314 0.42752 0.43757 0.44092 0.44259 0.44545 0.45128 0.45588 0.45770 0.46129 0.46352 0.46798 0.47558 0.48004 0.48195 0.48679 0.48872 0.49541 0.50055 0.50755 0.51611 0.51699 0.52451 0.53042 0.53512 0.53627 0.54331 0.54612 0.54860 0.55212 0.56248 0.56672 0.56841 0.57480 0.58393 0.58849 0.59502 0.59870 0.60213 0.60810 0.61460 0.61994 0.62443 0.62820 0.63209 0.63433 0.63773 0.64385 0.64521 0.65124 0.65856 0.66087 0.66398 0.66843 0.67022 0.67482 0.67879 0.68504 0.68603 0.69504 0.69992 0.70239 0.71034 0.71775 0.72305 0.72767 0.73186 0.73693 0.74493 0.75073 0.75517 0.76121 0.76445 0.76892 0.77891 0.78189 0.78663 0.79337 0.80720 0.81252 0.82058 0.83168 0.83228 0.83827 0.84522 0.85076 0.85482 0.86453 0.87188 0.87580 0.88680 0.88823 0.89622 0.90155 0.90227 0.91561 0.91873 0.92088 0.92563 0.93155 0.93515 0.94748 0.95251 0.96336 0.97038 0.97266 0.98108 0.98402 0.98956 0.99317 0.99586 1.00452 1.00759 1.01551 1.01986 1.03611 1.04124 1.04403 1.05364 1.05757 1.06133 1.06751 1.07027 1.08163 1.08872 1.09236 1.09813 1.10055 1.10897 1.11620 1.11699 1.12346 1.13418 1.14085 1.14431 1.14686 1.15035 1.15209 1.15523 1.16191 1.16661 1.17365 1.17611 1.17919 1.18214 1.18950 1.19310 1.19684 1.20658 1.20996 1.21593 1.21791 1.22619 1.22949 1.23588 1.23870 1.24657 1.24853 1.25669 1.26184 1.26638 1.27031 1.27298 1.27557 1.27751 1.28482 1.28960 1.29866 1.30336 1.30520 1.31546 1.31662 1.32889 1.33432 1.33692 1.34601 1.35112 1.35752 1.36321 1.36996 1.37473 1.37862 1.38343 1.38556 1.39009 1.40208 1.40643 1.40842 1.41401 1.42207 1.42593 1.43076 1.43911 1.44672 1.45007 1.45953 1.46332 1.46698 1.47690 1.47846 1.49054 1.49679 1.50464 1.51057 1.52070 1.52436 1.53509 1.53668 1.54504 1.55191 1.55744 1.56343 1.58060 1.58595 1.59530 1.60781 1.61998 1.62929 1.63236 1.64380 1.64979 1.65763 1.66414 1.67262 1.67514 1.70308 1.72236 1.72738 1.73510 1.75064 1.75302 1.78152 1.78935 1.80071 1.81157 1.81541 1.82947 1.84037 1.84793 1.85503 1.87173 1.88018 1.89316 1.89708 1.90833 1.91752 1.93290 1.94006 1.94861 1.95495 1.97050 1.97680 1.98047 1.99264 2.00134 2.00443 2.01390 2.02309 2.02969 2.03728 2.05193 2.05405 2.05914 2.06811 2.07617 2.08046 2.08857 2.09955 2.10732 2.11341 2.13839 2.15304 2.15721 2.16702 2.17109 2.17626 2.18333 2.18842 2.20267 2.20853 2.21458 2.22162 2.22910 2.24621 2.25697 2.26806 2.27651 2.29497 2.29766 2.30124 2.32042 2.32645 2.33893 2.35710 2.36119 2.37541 2.39091 2.41756 2.42651 2.42945 2.46848 2.47621 2.48932 2.50244 2.53198 2.55681 2.57054 2.59246 2.60134 2.61460 2.65165 2.68635 2.70157 2.72739 2.73665 2.74390 2.76656 2.77517 2.78809 2.80424 2.80890 2.82479 2.82858 2.84660 2.84958 2.86607 2.87645 2.88923 2.90515 2.91184 2.91775 2.92540 2.93483 2.93806 2.95479 2.96344 2.97021 2.97629 2.99129 2.99388 3.00024 3.00962 3.01972 3.02860 3.04070 3.04780 3.05328 3.06140 3.07642 3.08486 3.09039 3.09609 3.10506 3.11139 3.12157 3.13988 3.14689 3.16040 3.17890 3.18367 3.19009 3.19890 3.20337 3.21797 3.23653 3.24319 3.24728 3.25937 3.26866 3.27790 3.29574 3.31073 3.31609 3.32391 3.33011 3.33981 3.35229 3.35896 3.36064 3.37148 3.37653 3.38964 3.39553 3.41944 3.42625 3.43241 3.43502 3.45212 3.47660 3.50106 3.51432 3.51826 3.52898 3.53436 3.55076 3.56643 3.57601 3.58409 3.58852 3.59928 3.60866 3.61864 3.62306 3.64239 3.64764 3.65417 3.66580 3.66986 3.68040 3.68107 3.69126 3.70123 3.70920 3.72233 3.73257 3.73629 3.75382 3.75811 3.77011 3.78107 3.78895 3.79887 3.80341 3.81213 3.83637 3.84104 3.86325 3.87541 3.88092 3.88775 3.90888 3.92369 3.94219 3.94681 3.95838 3.99620 4.02102 4.03727 4.05311 4.06542 4.09100 4.12852 4.13162 4.16054 4.16495 4.17532 4.20010 4.20377 4.21129 4.22864 4.24896 4.26714 4.27283 4.28016 4.29736 4.30095 4.31508 4.32058 4.33253 4.34644 4.35048 4.35909 4.36355 4.36663 4.37090 4.38511 4.39198 4.40441 4.41360 4.42092 4.42802 4.44338 4.45471 4.45820 4.46772 4.47427 4.49844 4.50217 4.50389 4.51006 4.52674 4.53634 4.55118 4.56317 4.56565 4.58162 4.59298 4.60718 4.62734 4.63917 4.64984 4.65885 4.66860 4.68345 4.69141 4.72409 4.73191 4.73783 4.74737 4.77186 4.78253 4.80924 4.82645 4.83201 4.89572 4.93366 4.95017 4.98451 5.02273 5.04262 5.04832 5.05457 5.06297 5.06995 5.09890 5.10691 5.12814 5.15362 5.15964 5.17886 5.18270 5.18767 5.19603 5.19866 5.22275 5.23481 5.26733 5.27490 5.30086 5.30177 5.32388 5.34343 5.35730 5.36551 5.42062 5.43636 5.45133 5.45740 5.46076 5.48582 5.49206 5.51006 5.53714 5.55354 5.56387 5.56881 5.58998 5.59321 5.59669 5.64915 5.65870 5.66729 5.69801 5.70173 5.73751 5.74927 5.76144 5.77011 5.78099 5.78377 5.79158 5.80825 5.81378 5.82560 5.83279 5.84446 5.84727 5.86165 5.86274 5.86937 5.90633 5.93247 5.95036 5.96051 5.97532 5.98576 6.03813 6.12140 6.18187 6.26743 6.29328 6.36912 6.40240 6.50362 6.54216 6.62043 6.71799 6.94657 7.17210 7.22022 7.24164 7.25246 7.26944 7.27131 7.29655 7.30336 7.32459 7.33483 7.34411 7.35745 7.37153 7.39046 7.43130 7.43647 7.47165 7.49258 7.50816 7.53771 7.59439 7.63816 7.67982 7.72853 7.76037 7.83721 7.87227 7.92313 7.92821 7.93953 7.94281 7.95855 7.96639 7.97678 7.97799 8.00766 8.07083 8.08980 8.12651 8.15184 8.17257 8.22793 8.29512 8.31467 8.32987 8.37034 8.40545 8.41333 8.48736 8.52402 8.62424 10.10555 10.59157 10.67321 10.90578 11.25897 11.41567 14.19184 14.23434 14.29366 14.37618 14.40089 14.40824 14.41277 14.41959 14.42567 14.43825 14.45741 14.47503 14.48987 14.50106 14.50800 14.53132 14.54466 14.63306 14.64646 14.68216 14.81464 14.82891 14.83306 14.89821 14.91463 15.02759 15.11956 15.16997 24.21913 24.26079 24.27507 24.29847 24.34893 24.50032 24.51608 24.53677 25.18443 25.72602 26.26712 26.98638 28.46909 36.17609 50.13644 50.15231 50.17887 50.23442 50.46519 164.65829 216.13213 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 -0.793219 1.005646 -0.649997 -0.823433 -0.462658 -0.447570 -0.512110 -0.225611 -0.091230 -0.090400 0.459554 -0.435538 -0.603386 0.394171 0.719889 -0.340847 -0.200359 -0.272195 0.157853 0.159690 0.149775 0.199988 0.163236 0.177568 0.153452 0.218479 0.172901 0.158159 0.188392 0.193176 0.176096 0.183157 0.169347 0.183526 0.179653 0.170781 0.214066 -0.00000 -3.7211 -2.8558 1.1420 4.8277 -102.4031 -108.8556 -135.4802 -2.4108 16.1459 1.7143 13.1765 6.7240 -19.9006 -2.4108 16.1459 1.7143 -121.7416 4.3472 8.8041 -6.8735 -33.0672 12.2888 -12.7942 -8.0992 -9.9463 -9.1628 -2973.6422 -2205.2551 -1035.8586 10.4961 30.6847 -21.1563 24.1404 84.6574 -0.2977 -939.2939 -781.4892 -545.7562 13.5977 22.4415 14.1517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2024-02-02T00:00:00.000 0 Single Point Phosphamidon_E CONF106 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4565169 RMSD=4.474e-09 Dipole=1.389887,1.2715265,0.2429836 Quadrupole=13.7743764,-0.8827418,-12.8916346,-4.0406127,-3.2713785,-10.6531038 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.7931358574 -2.3140685 0.4638643264 0 1.7062337901 0.1211040936 0.8110589235 0 0.9616554275 -1.084335254 0.0356856034 0 -1.2402893436 -0.775110788 -2.2395436716 0 3.1813511949 -0.4894250784 0.8648965414 0 1.7358929311 1.3171439378 -0.2407311926 0 1.0943568291 0.5372795576 2.0940188882 0 -1.9817180955 0.7630043074 -0.7334298194 0 -2.3110364069 1.7075934675 -1.8159986706 0 -2.2851682432 1.1696862726 0.6497490742 0 -1.4994037291 -0.4446661691 -1.0748813624 0 -1.0976490554 2.4594980073 -2.3593815965 0 -1.6076209227 2.4753636578 1.0578121768 0 -1.3173121779 -1.4651152817 0.0250208475 0 -0.1358850249 -1.7936968375 0.5467108238 0 0.2109744573 -2.8439880842 1.5381417813 0 4.2908475423 0.3266084522 1.3395422419 0 2.232841913 1.1277394827 -1.5973326415 0 -2.789775161 1.1423438218 -2.6184088647 0 -3.0504457262 2.4040844094 -1.4173366821 0 -3.3725572243 1.2617385146 0.7456159442 0 -1.9611984165 0.3736369328 1.3172021462 0 -0.5946779607 3.0273548217 -1.5745004091 0 -0.3811284373 1.7659156394 -2.8011459307 0 -1.4206797754 3.1583491253 -3.1370342155 0 -0.5243246025 2.4063561663 0.9522318562 0 -1.9665397006 3.3237584689 0.4706273259 0 -1.8363788258 2.6765267257 2.1082038501 0 0.9605790853 -3.5137358014 1.1051669403 0 0.6485165512 -2.3864655605 2.4313121868 0 -0.6594225244 -3.4268101536 1.8339409661 0 4.4024190486 1.2150200092 0.7147124643 0 5.1748930908 -0.3019841571 1.2558220816 0 4.1292844123 0.6108119343 2.3809001907 0 3.2578207746 0.7530458585 -1.5740100075 0 2.2039783529 2.1101989732 -2.0626530864 0 1.5859736429 0.433498006 -2.134633339