Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF65 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4602,-.4685,1.8913;-1.7827,-.2659,.9873;-1.0462,.3681,2.1717;1.9089,-.1801,1.433;-1.4244,-2.3495,-3.4579;.9223,-1.7167,-.5303;1.5332,1.0719,-1.3578;1.2865,.124,-1.4978;-2.1228,.259,-.6975;-1.4998,-.3091,-1.1613;2.1774,1.2837,-2.04;-1.6603,1.1263,-.6533;-1.2939,-2.7086,-2.5744;-2.0588,-2.397,-2.0802;2.2487,.7286,1.3482;2.1323,.9222,.3988;.9977,-1.5452,-1.4897;.1716,-1.8919,-1.8779;-.6527,2.5543,-.4842;.1342,2.1352,-.8816;-.4823,2.4981,.4729;-.0241,1.9288,2.2087;.8544,1.5468,1.9723;.1279,2.4963,2.9704;.8325,-1.7247,1.2636;.9287,-2.5323,1.7772;-.0389,-1.3336,1.5224; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211456/Gau-10172.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211456/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 9Agua-solo CONF65 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 2 3 4 4 5 6 6 7 7 7 7 8 9 9 12 13 13 15 15 17 19 19 21 22 22 25 25 2 3 27 9 22 15 25 13 17 25 8 11 16 20 17 10 12 19 14 18 16 23 18 20 21 22 23 24 26 27 0.9808 0.9747 1.7043 1.7972 1.866 0.9739 1.8903 0.9626 0.9775 1.7962 0.9895 0.9619 1.862 1.8206 1.694 0.9623 0.9839 1.7559 0.9625 1.8166 0.976 1.7328 0.9763 0.9761 0.9738 1.8834 0.9868 0.9619 0.9618 0.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 15 8 8 8 11 11 16 2 2 10 5 5 14 4 4 16 6 6 8 12 12 20 19 3 3 3 21 21 23 4 4 4 6 6 26 1 1 1 3 4 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 25 25 25 3 27 27 22 25 11 16 20 16 20 20 10 12 12 14 18 18 16 23 23 8 18 18 20 21 21 22 21 23 24 23 24 24 6 26 27 26 27 27 103.1491 100.3442 98.2611 163.0047 162.4298 106.1126 97.8569 113.8915 118.1186 124.8559 92.7202 99.0292 97.2582 103.7523 104.0532 107.0694 107.3787 103.1902 97.383 99.2518 100.9957 105.2258 119.4916 94.2558 98.5155 103.5472 164.9949 95.8125 99.1517 126.5589 96.4784 126.1554 106.1077 93.2892 125.5377 98.9159 122.1386 107.6633 106.2844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 17 7 9 7 13 7 15 1 1 17 7 9 7 13 7 15 1 2 6 8 12 16 18 20 23 27 2 6 8 12 16 18 20 23 27 9 25 17 19 15 17 19 22 25 9 25 17 19 15 17 19 22 25 6 9 1 3 1 1 1 5 5 6 9 1 3 1 1 1 5 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.3323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0154 176.0636 174.9998 166.7194 181.9403 167.6644 170.2179 179.501 188.2361 189.1612 189.0245 174.1295 177.1645 174.3366 178.8988 179.7218 172.5545 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 3 3 27 27 2 27 2 2 2 3 3 3 1 1 1 25 25 15 15 15 8 8 11 11 20 20 11 11 16 16 20 20 8 8 11 11 16 16 2 2 10 10 5 5 14 14 4 4 4 16 16 16 8 8 8 18 18 18 12 20 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 21 21 21 9 9 9 9 3 3 25 25 25 25 25 25 22 22 22 15 15 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 21 21 22 22 22 10 12 10 12 22 22 4 6 26 4 6 26 21 23 24 16 23 6 26 27 4 23 4 23 4 23 6 18 6 18 6 18 12 21 12 21 12 21 20 21 20 21 6 8 6 8 3 21 24 3 21 24 4 26 27 4 26 27 22 22 3 23 24 110.9335 6.3491 11.3905 -93.1939 -47.5911 55.1326 95.1107 0.3197 -133.9886 -9.3251 -104.1161 121.5757 44.9194 -52.6238 -170.614 -44.2486 57.1059 57.1983 -168.7053 -51.2625 -9.3445 -107.3304 -121.8604 140.1537 104.7148 6.7289 142.1927 -104.023 21.6977 135.482 -72.2023 41.582 -3.7173 94.7802 130.4688 -131.0337 -102.1271 -3.6296 95.8019 -8.1615 -4.1815 -108.145 162.6947 49.0205 50.3558 -63.3184 -9.8873 -105.9421 122.9767 94.133 -1.9219 -133.003 -25.2009 -160.8671 74.1489 -148.4759 75.8579 -49.1261 51.1782 -45.3252 -50.2002 49.7306 165.122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 607.1327949867 27 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=141 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= 306 RedAO= T EigKep= 2.49D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 87 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00179 0.00260 0.00354 0.00437 0.00483 0.00577 0.00715 0.00776 0.00946 0.00989 0.01178 0.01377 0.01409 0.01855 0.01888 0.02156 0.02367 0.02777 0.03125 0.03271 0.03417 0.03500 0.03698 0.03961 0.04379 0.04459 0.04855 0.04942 0.05103 0.05253 0.05449 0.05546 0.05686 0.05920 0.06017 0.06197 0.06284 0.06413 0.06446 0.06728 0.06861 0.07017 0.07154 0.07358 0.07540 0.07990 0.08338 0.08934 0.09707 0.10958 0.12454 0.13082 0.13779 0.14062 0.16455 0.37205 0.43281 0.45239 0.46877 0.47879 0.48455 0.49328 0.50036 0.50926 0.51462 0.52175 0.54249 0.55024 0.55096 0.55139 0.55943 0.57169 0.68305 0.70416 -9.53444609e-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 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 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 1.85837 1.84792 3.28907 3.41036 3.50056 1.84895 3.49980 1.82615 1.85199 3.42844 1.87030 1.82300 3.50976 3.44699 3.27660 1.84459 1.85695 3.42675 1.82615 3.46583 1.84896 3.33890 1.84665 1.85015 1.84652 3.53328 1.86597 1.82307 1.82331 1.87046 1.81322 1.81106 1.72110 2.89279 2.88906 1.85974 1.68348 1.89849 2.17162 2.18684 1.59399 1.93110 1.64451 1.83939 1.83744 1.99396 2.04526 1.80861 1.71358 1.75642 1.76633 1.84182 1.87385 1.79348 1.74280 1.81192 2.91143 1.58158 1.75271 2.26289 1.68453 2.20742 1.85942 1.58980 2.21231 1.74416 2.13239 1.87506 1.85800 3.11470 3.11796 2.98176 3.00256 2.91206 3.14404 2.99217 2.92252 3.09974 3.28478 3.27975 3.21853 3.16561 3.07117 3.21412 3.09702 3.10288 2.98666 2.20955 0.33981 0.44572 -1.42402 -1.05935 0.80084 1.71076 0.09797 -2.25264 -0.13404 -1.74684 2.18574 0.90612 -0.78233 -2.90980 -0.92193 0.87756 1.10413 -2.86186 -0.77927 -0.20329 -1.93217 -2.19738 2.35692 1.69496 -0.03393 2.58011 -1.79886 0.34293 2.24715 -1.25616 0.64806 -0.07172 1.70646 2.17693 -2.32808 -1.75396 0.02422 1.54040 -0.31098 -0.40652 -2.25790 2.85344 0.98950 -1.26340 -3.12734 -0.14482 -1.72783 2.26009 1.68062 0.09762 -2.19765 -0.34583 -2.70310 1.39767 -2.27313 1.65279 -0.52963 1.12992 -0.71796 -1.00782 0.74734 2.77455 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00004 0.00161 0.00108 -0.00020 -0.00007 0.00103 0.00002 0.00010 -0.00098 0.00012 0.00004 -0.00019 -0.00177 -0.00022 -0.00002 0.00019 -0.00256 -0.00001 -0.00077 0.00008 0.00174 0.00008 0.00013 -0.00007 0.00209 -0.00013 0.00003 0.00002 -0.00013 0.00008 -0.00043 -0.00047 -0.00081 -0.00013 -0.00020 0.00001 0.00098 -0.00319 0.00253 -0.00050 -0.00161 0.00011 0.00012 -0.00030 -0.00064 0.00168 -0.00023 0.00006 -0.00028 -0.00050 -0.00032 0.00003 0.00069 0.00049 -0.00003 -0.00014 0.00196 -0.00028 -0.00086 -0.00201 0.00073 -0.00021 0.00017 -0.00035 -0.00056 -0.00064 0.00175 -0.00001 0.00018 -0.00072 0.00011 0.00048 0.00071 -0.00117 -0.00040 0.00021 -0.00051 -0.00108 -0.00050 -0.00062 0.00032 -0.00069 -0.00101 0.00024 -0.00040 0.00007 0.00090 0.00080 0.00128 0.00118 0.01019 0.00961 -0.00103 -0.00122 -0.00163 -0.00091 -0.00110 -0.00151 -0.01120 -0.00951 -0.00825 0.00187 0.00154 -0.00079 -0.00179 -0.00256 -0.00034 -0.00042 0.00144 0.00136 0.00063 0.00056 -0.00416 -0.00469 -0.00056 -0.00109 -0.00015 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0.00033 -0.00080 -0.00072 -0.00118 -0.00110 -0.01230 -0.01190 0.00124 0.00139 0.00196 0.00115 0.00129 0.00186 0.01369 0.01180 0.01008 -0.00231 -0.00207 0.00114 0.00240 0.00302 0.00027 0.00047 -0.00174 -0.00154 -0.00102 -0.00081 0.00514 0.00584 0.00073 0.00142 0.00007 0.00077 -0.00006 -0.00076 -0.00452 -0.00521 -0.00029 -0.00099 -0.00011 0.00027 -0.00179 -0.00141 0.00018 -0.00095 -0.00099 -0.00211 -0.00104 0.00135 0.00106 -0.00083 0.00155 0.00126 0.00003 -0.00075 0.00024 -0.00038 -0.00117 -0.00018 0.01189 0.01274 -0.01311 -0.01282 -0.01091 -0.00003 0.00001 0.00010 0.00047 -0.00012 -0.00002 0.00025 0.00001 -0.00001 0.00030 0.00002 0.00002 0.00022 0.00007 0.00007 0.00002 0.00003 -0.00005 0.00000 -0.00002 -0.00001 0.00032 0.00001 0.00003 0.00001 0.00025 -0.00003 0.00001 0.00000 -0.00000 -0.00003 -0.00017 0.00002 0.00009 0.00008 -0.00007 0.00001 -0.00031 0.00071 -0.00050 0.00024 0.00020 -0.00014 0.00003 -0.00004 -0.00018 -0.00025 -0.00003 -0.00010 -0.00005 0.00022 0.00006 0.00007 0.00007 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1.85019 1.84653 3.53353 1.86594 1.82308 1.82332 1.87046 1.81319 1.81089 1.72112 2.89288 2.88915 1.85967 1.68349 1.89818 2.17233 2.18635 1.59423 1.93129 1.64438 1.83942 1.83740 1.99379 2.04500 1.80858 1.71348 1.75637 1.76655 1.84188 1.87392 1.79355 1.74266 1.81189 2.91158 1.58101 1.75295 2.26316 1.68483 2.20731 1.85943 1.58983 2.21244 1.74396 2.13249 1.87496 1.85798 3.11517 3.11804 2.98171 3.00244 2.91190 3.14403 2.99240 2.92247 3.09954 3.28492 3.28008 3.21848 3.16556 3.07122 3.21394 3.09691 3.10291 2.98706 2.20965 0.33989 0.44581 -1.42394 -1.06146 0.79855 1.71097 0.09814 -2.25231 -0.13381 -1.74664 2.18610 0.90861 -0.78004 -2.90797 -0.92237 0.87703 1.10447 -2.86125 -0.77881 -0.20336 -1.93212 -2.19768 2.35675 1.69458 -0.03418 2.58109 -1.79771 0.34310 2.24748 -1.25623 0.64815 -0.07174 1.70634 2.17592 -2.32919 -1.75407 0.02401 1.54012 -0.31118 -0.40694 -2.25824 2.85402 0.98976 -1.26327 -3.12753 -0.14492 -1.72737 2.26053 1.68048 0.09802 -2.19726 -0.34580 -2.70329 1.39745 -2.27323 1.65246 -0.52998 1.13258 -0.71532 -1.01058 0.74476 2.77218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001028 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.759784e-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 1 1 1 2 3 4 4 5 6 6 7 7 7 7 8 9 9 12 13 13 15 15 17 19 19 21 22 22 25 25 2 3 27 9 22 15 25 13 17 25 8 11 16 20 17 10 12 19 14 18 16 23 18 20 21 22 23 24 26 27 0.9834 0.9779 1.7405 1.8047 1.8524 0.9784 1.852 0.9664 0.98 1.8143 0.9897 0.9647 1.8573 1.8241 1.7339 0.9761 0.9827 1.8134 0.9664 1.834 0.9784 1.7669 0.9772 0.9791 0.9771 1.8697 0.9874 0.9647 0.9649 0.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 15 8 8 8 11 11 16 2 2 10 5 5 14 4 4 16 6 6 8 12 12 20 19 3 3 3 21 21 23 4 4 4 6 6 26 1 1 1 3 4 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 25 25 25 3 27 27 22 25 11 16 20 16 20 20 10 12 12 14 18 18 16 23 23 8 18 18 20 21 21 22 21 23 24 23 24 24 6 26 27 26 27 27 103.8898 103.7659 98.612 165.7447 165.5311 106.5552 96.4564 108.7756 124.4247 125.297 91.3287 110.6438 94.2237 105.3895 105.2775 114.2457 117.1846 103.6256 98.1806 100.6355 101.2033 105.5286 107.3638 102.759 99.8552 103.8154 166.8125 90.6177 100.4228 129.6538 96.5167 126.476 106.537 91.0886 126.7562 99.9333 122.1772 107.4329 106.4556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 17 7 9 7 13 7 15 1 1 17 7 9 7 13 7 15 2 6 8 12 16 18 20 23 27 2 6 8 12 16 18 20 23 9 25 17 19 15 17 19 22 25 9 25 17 19 15 17 19 22 6 9 1 3 1 1 1 5 5 6 9 1 3 1 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.4591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6458 170.8421 172.0339 166.8489 180.1401 171.439 167.4478 177.602 188.2038 187.9157 184.4083 181.3759 175.9653 184.1553 177.4463 177.7821 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 3 3 27 27 2 27 2 2 2 3 3 3 1 1 1 25 25 15 15 15 8 8 11 11 20 20 11 11 16 16 20 20 8 8 11 11 16 16 2 2 10 10 5 5 14 14 4 4 4 16 16 16 8 8 8 18 18 18 12 20 19 19 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 21 21 9 9 9 9 3 3 25 25 25 25 25 25 22 22 22 15 15 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 21 21 22 22 10 12 10 12 22 22 4 6 26 4 6 26 21 23 24 16 23 6 26 27 4 23 4 23 4 23 6 18 6 18 6 18 12 21 12 21 12 21 20 21 20 21 6 8 6 8 3 21 24 3 21 24 4 26 27 4 26 27 22 22 3 23 126.5977 19.4696 25.5377 -81.5904 -60.6964 45.8846 98.0194 5.6132 -129.0668 -7.6801 -100.0863 125.2338 51.9168 -44.8244 -166.7194 -52.8227 50.2804 63.2618 -163.9727 -44.6486 -11.6474 -110.7052 -125.9005 135.0417 97.1139 -1.9438 147.8293 -103.0672 19.6485 128.7519 -71.9724 37.131 -4.1095 97.773 124.7287 -133.3889 -100.4948 1.3877 88.2582 -17.818 -23.2919 -129.3681 163.49 56.6941 -72.3873 -179.1832 -8.2979 -98.9973 129.4938 96.2924 5.593 -125.9159 -19.8144 -154.8762 80.0805 -130.2405 94.6976 -30.3456 64.7399 -41.1361 -57.744 42.8197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0262573073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4602,-.4685,1.8913;-1.7827,-.2659,.9874;-1.0462,.3681,2.1717;1.9089,-.1801,1.433;-1.4244,-2.3494,-3.4579;.9223,-1.7167,-.5303;1.5332,1.0719,-1.3578;1.2865,.124,-1.4978;-2.1228,.2589,-.6975;-1.4998,-.3092,-1.1613;2.1774,1.2837,-2.04;-1.6603,1.1263,-.6533;-1.294,-2.7086,-2.5744;-2.0588,-2.397,-2.0801;2.2486,.7286,1.3482;2.1323,.9222,.3988;.9977,-1.5452,-1.4897;.1716,-1.8919,-1.8778;-.6527,2.5543,-.4842;.1342,2.1352,-.8816;-.4823,2.4981,.4729;-.0241,1.9288,2.2087;.8544,1.5468,1.9723;.1279,2.4963,2.9704;.8325,-1.7247,1.2636;.9287,-2.5323,1.7772;-.0388,-1.3336,1.5224; 0.000000 0.980846 0.000000 0.974651 1.531976 0.000000 3.412294 3.719324 3.094890 0.000000 5.670308 4.922355 6.262568 6.303784 0.000000 3.619183 3.424192 3.939811 2.681280 3.804976 0.000000 4.678604 4.275991 4.427785 3.081788 4.986312 2.972238 0.000000 4.402422 3.968367 4.355010 3.011606 4.160374 2.111115 0.989454 0.000000 2.769424 1.797162 3.066432 4.581100 3.861525 3.633734 3.803065 3.504634 0.000000 3.056981 2.167635 3.431212 4.285626 3.072890 2.871602 3.338422 2.839822 0.962303 0.000000 5.635311 5.219945 5.382139 3.778468 5.308767 3.585631 0.961897 1.559659 4.619978 4.102569 0.000000 3.009636 2.155163 2.988682 4.335724 4.472371 3.842868 3.270737 3.225173 0.983932 1.531119 4.083579 0.000000 4.998745 4.346431 5.661467 5.719316 0.962581 3.173912 4.874923 3.980102 3.607776 2.792197 5.317340 4.304764 0.000000 4.455261 3.745304 5.171934 5.744505 1.517514 3.428073 5.045515 4.229120 2.994960 2.348544 5.611968 3.822040 0.962474 0.000000 3.934902 4.167818 3.415226 0.973869 6.787086 3.356761 2.819999 3.064544 4.849270 4.628824 3.434151 4.409571 6.304864 6.330663 0.000000 4.131278 4.133374 3.681398 1.527969 6.182835 3.048130 1.861957 2.224768 4.443844 4.140344 2.465832 3.941117 5.810450 5.892977 0.975965 0.000000 4.316406 3.937350 4.609082 3.352042 3.222875 0.977492 2.674586 1.694004 3.690551 2.805921 3.114038 3.860227 2.789540 3.227414 3.845667 3.307833 0.000000 4.346854 3.830484 4.794712 4.112208 2.291969 1.552414 3.302821 2.334802 3.359188 2.410890 3.759525 3.737007 1.816594 2.295828 4.646389 4.116614 0.976332 0.000000 3.928426 3.375817 3.462398 4.208883 5.786649 4.552422 2.781837 3.270243 2.734171 3.061986 3.470440 1.755940 5.698978 5.388845 3.887025 3.346588 4.532204 4.731915 0.000000 4.124332 3.596204 3.719990 3.723926 5.401728 3.947365 1.820550 2.398445 2.940846 2.953524 2.498260 2.071352 5.326116 5.175570 3.379575 2.665153 3.828932 4.148708 0.976107 0.000000 3.430583 3.097647 2.782230 3.716498 6.311664 4.554546 3.073643 3.556496 3.012471 3.403927 3.855223 2.130243 6.087210 5.741525 3.369767 3.053670 4.731831 5.022535 0.973767 1.531767 0.000000 2.812542 3.066118 1.865990 2.964060 7.237023 4.657029 3.984854 4.325899 3.954619 4.306201 4.828431 3.392960 6.782028 6.422366 2.710393 2.989825 5.176008 5.597887 2.835163 3.101205 1.883367 0.000000 3.070081 3.348152 2.245285 2.093974 7.061177 4.113147 3.431548 3.775271 4.201220 4.336650 4.232923 3.659840 6.587542 6.360995 1.732803 2.121062 4.643939 5.207147 3.053044 3.001603 2.222638 0.986753 0.000000 3.532187 3.900275 2.558407 3.563467 8.198359 5.534913 4.768297 5.189899 4.850212 5.252702 5.547470 4.266795 7.736696 7.364325 3.202109 3.620559 6.081314 6.539383 3.542184 3.868876 2.570984 0.961905 1.557440 0.000000 2.688563 3.007231 2.955286 1.890273 5.270336 1.796247 3.896667 3.354038 4.063833 3.650194 4.666200 4.244618 4.496669 4.471277 2.833998 3.073055 2.764141 3.214592 4.855010 4.470868 4.492903 3.869798 3.347431 4.607180 0.000000 3.158995 3.621045 3.531020 2.571342 5.742495 2.447405 4.814925 4.231943 4.819421 4.413038 5.540005 5.098556 4.889507 4.880831 3.543951 3.909210 3.413442 3.787128 5.786928 5.430078 5.384885 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4.98924 5.01255 5.02137 5.02333 5.02919 5.03417 5.04522 5.05052 5.08238 5.37018 5.38307 5.41409 5.43330 5.45102 5.45379 5.48429 5.50927 5.51348 5.60219 5.66954 5.67742 5.69321 5.70216 5.70827 5.72003 5.75475 5.76557 49.86600 49.90808 49.91114 49.92293 49.92763 49.93532 49.94227 49.96281 49.98320 1-A. 2.4483 -1.5984 0.6327 2.9916 -49.5240 -78.2350 -58.6489 6.9346 7.7636 2.5135 12.6120 -16.0991 3.4871 6.9346 7.7636 2.5135 -16.9388 -22.8228 29.8745 18.6894 56.1438 3.6292 19.3119 -48.1088 -19.2619 10.3479 -1144.5662 -885.0800 -627.6910 99.1572 175.3326 -20.1516 17.3685 0.3910 6.6635 -403.8628 -343.1716 -229.4745 3.0181 11.0824 25.1828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.8165061 0.6242671 0.5765598 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 9.63241262e-01 -6.28858991e-01 2.48917595e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001327151 -0.001751403 0.001330054 -0.001199876 0.000278203 -0.001473529 0.001215404 0.002917712 0.000985335 -0.001055761 -0.003578875 0.000017304 -0.000052324 0.000838354 -0.003776584 0.000106543 -0.000336231 0.002991582 -0.001265687 0.002084877 0.002178509 0.000313150 -0.001211132 -0.000594325 -0.003330388 -0.000773385 0.000836657 0.002185329 -0.003627635 -0.002870394 0.001901676 0.001055760 -0.002087640 0.000576047 0.002084584 0.000132870 0.002218289 -0.000912892 0.000826955 -0.003148498 0.000806588 0.002696210 0.001588655 0.001373148 0.001679009 -0.000280236 0.000824900 -0.003116869 0.001462678 0.000532413 -0.001177162 -0.001714166 -0.001400520 -0.001173247 -0.002003102 0.002064205 -0.001276446 0.002832589 -0.001301606 -0.001414773 0.000092305 0.000050075 0.003559304 -0.002548008 -0.000656665 -0.001519415 0.001627046 -0.000176011 0.000208076 0.000105451 0.001892864 0.002231538 0.002223455 0.001670452 -0.001590242 0.000422233 -0.002595481 0.001434471 -0.000945653 -0.000152299 0.000962753 0.003776584 0.001764329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329118883818 -688.329124303442 -0.000005419624 -688.329124275289 0.000000028154 -688.329124383373 -0.000000108084 -688.329124385186 -0.000000001814 -688.329124385275 -0.000000000089 -688.329124385284 -0.000000000009 -688.329124385 7 6.859609527584e+02 -2.845988133391e+03 8.625977575855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT38090.100S Fri Sep 30 17:07:20 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.758310 0.389203 0.371531 0.359964 0.311845 0.391658 -0.769402 0.412256 -0.711980 0.308409 0.342274 0.388234 -0.619424 0.318971 -0.702180 0.363125 -0.792522 0.412688 -0.728215 0.381553 0.370304 -0.783256 0.408488 0.349591 -0.792265 0.345617 0.431841 -0.00000 -19.14529 -19.12739 -19.12725 -19.12666 -19.11544 -19.11440 -19.11304 -19.11262 -19.11073 -1.03392 -1.02560 -1.01639 -1.01581 -1.00726 -1.00028 -0.99767 -0.99441 -0.98691 -0.54664 -0.54149 -0.53914 -0.53759 -0.53046 -0.52453 -0.52092 -0.51987 -0.51835 -0.44353 -0.43350 -0.41623 -0.41015 -0.40387 -0.38625 -0.38530 -0.38441 -0.36543 -0.33918 -0.32719 -0.32684 -0.32591 -0.31825 -0.31770 -0.31720 -0.31543 -0.31023 0.00493 0.03345 0.05054 0.05250 0.07360 0.09398 0.09533 0.10032 0.10508 0.11693 0.12168 0.12812 0.14111 0.14351 0.14956 0.15392 0.15723 0.16030 0.17427 0.18373 0.19349 0.19573 0.20597 0.20941 0.21779 0.22199 0.22559 0.23084 0.23411 0.24038 0.24518 0.25490 0.25887 0.26227 0.26746 0.27093 0.27396 0.27974 0.28361 0.29187 0.29615 0.29800 0.30045 0.30379 0.31640 0.32537 0.39358 0.42691 0.44658 0.45324 0.46750 0.48782 0.49404 0.50157 0.51309 0.52555 0.53061 0.53483 0.55429 0.56234 0.57144 0.57826 0.58515 0.60455 0.60762 0.63104 0.63466 0.64878 0.65684 0.66584 0.66927 0.68150 0.94055 0.94733 0.95247 0.96471 0.96963 0.97216 0.98123 1.00101 1.01359 1.02170 1.03204 1.04306 1.04433 1.04836 1.06414 1.06494 1.07268 1.07673 1.08127 1.09131 1.09295 1.10433 1.11817 1.12079 1.12612 1.14368 1.16625 1.21096 1.23924 1.24809 1.26077 1.27769 1.29586 1.29763 1.30125 1.30907 1.33125 1.33993 1.34151 1.35523 1.37419 1.39427 1.40857 1.42452 1.43289 1.43855 1.46944 1.47993 1.48732 1.50234 1.51635 1.53739 1.55096 1.56334 1.57912 1.58445 1.61422 1.62098 1.63729 1.65805 1.67354 1.68479 1.70763 1.71536 1.74183 1.76577 1.78161 1.78392 1.79832 1.82602 1.83357 1.84318 1.97363 2.04837 2.05210 2.05622 2.09522 2.18702 2.20355 2.22278 2.24751 2.26538 2.33165 2.34411 2.35087 2.35992 2.40032 2.40355 2.42239 2.47313 2.52478 2.54031 2.55012 2.56347 2.57683 2.66736 2.68210 2.68957 2.72211 2.72912 2.73841 2.75653 2.78037 2.79879 2.82780 2.84080 2.84733 2.86461 3.06887 3.07624 3.08164 3.09102 3.09498 3.09931 3.10774 3.11626 3.12130 3.13559 3.14350 3.15566 3.16135 3.16423 3.17167 3.18419 3.18474 3.21009 3.30089 3.30266 3.31218 3.32694 3.32720 3.34502 3.36022 3.36546 3.39891 3.67976 3.68370 3.70267 3.71447 3.71641 3.72934 3.73923 3.75532 3.76598 3.88594 3.91697 3.91869 3.93315 3.93497 3.94359 3.94898 3.95605 3.95976 5.00916 5.01119 5.01794 5.02160 5.03071 5.03584 5.04583 5.05018 5.07321 5.36211 5.39103 5.41470 5.43039 5.44448 5.46100 5.46799 5.50099 5.51694 5.59860 5.65707 5.67070 5.67816 5.69299 5.71328 5.73061 5.76464 5.78119 49.86453 49.91426 49.91645 49.92353 49.92521 49.93299 49.94015 49.94811 49.97804 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.758538 0.390216 0.373101 0.368269 0.324280 0.384293 -0.770807 0.400830 -0.800874 0.416364 0.352876 0.376215 -0.657559 0.331045 -0.718756 0.365122 -0.766815 0.407543 -0.739286 0.386543 0.367118 -0.778461 0.400394 0.357181 -0.775545 0.351191 0.414059 -0.00000 1.89026194e+00 -1.37567148e+00 -1.98171167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8046 -3.4966 -0.5037 5.9635 -30.7178 -80.9287 -57.3069 -5.6409 0.9119 -3.3592 25.6000 -24.6109 -0.9891 -5.6409 0.9119 -3.3592 103.9872 -28.1571 -28.5310 -13.8013 45.3525 6.7818 16.5921 -54.9160 16.7349 -11.0096 -522.6367 -973.8467 -604.6172 -75.5309 -20.4746 -43.4299 -34.0024 23.4540 -7.5957 -413.5945 -284.3648 -240.4908 -6.6339 -1.8504 20.3023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3291244 1.625E-9 1.389E-5 -15.574934,3.4318081,12.143126,8.69405,5.2422996,8.3132148 C01 [X(H18O9)] 0.5613827 -1.61558 -1.6061086 0.000005692 -0.000010379 0.000004395 0.000002181 0.000008569 0.000013012 -0.000020183 0.000021872 -0.000013436 -0.000001401 0.000002090 0.000002850 0.000003548 0.000005831 0.000002227 -0.000015929 -0.000008279 0.000028356 -0.000004817 0.000013343 0.000030716 0.000002370 -0.000017159 -0.000005525 -0.000010951 -0.000004643 -0.000003543 -0.000005766 0.000005454 0.000000228 0.000004250 -0.000004744 -0.000014872 0.000014972 0.000036400 0.000004211 -0.000013630 -0.000013142 0.000008153 -0.000012384 0.000018185 -0.000006517 0.000020869 -0.000019005 0.000000812 -0.000002279 -0.000006324 -0.000010355 0.000019656 0.000008891 -0.000025301 -0.000023584 0.000003665 -0.000011655 0.000007302 0.000011392 -0.000016639 0.000027695 -0.000002818 -0.000006881 -0.000032452 -0.000026417 0.000008500 0.000025800 -0.000017817 0.000013426 -0.000001789 0.000016311 0.000005069 0.000015069 0.000001463 0.000005758 0.000003692 -0.000017098 -0.000019579 -0.000010491 -0.000008531 0.000002455 0.000002560 0.000002888 0.000004133 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4228,-.4586,1.9598;-1.8258,-.3491,1.0695;-1.0293,.4165,2.1487;1.9417,-.1574,1.4489;-1.5322,-1.4967,-3.3678;1.0214,-1.7533,-.41;1.7109,.9997,-1.3964;1.5193,.0341,-1.4984;-2.4125,.0643,-.5863;-2.1009,-.5941,-1.2361;2.303,1.2403,-2.119;-1.8105,.8345,-.6862;-1.4722,-1.8341,-2.4642;-1.9035,-2.6986,-2.4861;2.2834,.7542,1.3513;2.2112,.9258,.3907;1.1129,-1.6473,-1.3799;.2114,-1.7556,-1.7411;-.6691,2.2419,-.6172;.1619,1.8639,-.9709;-.5143,2.2846,.3467;-.0382,1.9813,2.1292;.8622,1.6202,1.9447;.0697,2.6503,2.8158;.9304,-1.7081,1.4014;1.0574,-2.4971,1.9421;.0438,-1.3413,1.6447; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF65 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4228,-.4586,1.9598;-1.8258,-.3491,1.0695;-1.0293,.4165,2.1487;1.9417,-.1574,1.4489;-1.5322,-1.4967,-3.3678;1.0214,-1.7533,-.41;1.7109,.9997,-1.3964;1.5193,.0341,-1.4984;-2.4125,.0643,-.5863;-2.1009,-.5941,-1.2361;2.303,1.2403,-2.119;-1.8105,.8345,-.6862;-1.4722,-1.8341,-2.4642;-1.9035,-2.6986,-2.4861;2.2834,.7542,1.3513;2.2112,.9258,.3907;1.1129,-1.6473,-1.3799;.2114,-1.7556,-1.7411;-.6691,2.2419,-.6172;.1619,1.8639,-.9709;-.5143,2.2846,.3467;-.0382,1.9813,2.1292;.8622,1.6202,1.9447;.0697,2.6503,2.8158;.9304,-1.7081,1.4014;1.0574,-2.4971,1.9421;.0438,-1.3413,1.6447; Optimization 9Agua-solo CONF65 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF65/opt-b3lyp.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 1 1 1 2 3 4 4 5 6 6 7 7 7 7 8 9 9 12 13 13 15 15 17 19 19 21 22 22 25 25 2 3 27 9 22 15 25 13 17 25 8 11 16 20 17 10 12 19 14 18 16 23 18 20 21 22 23 24 26 27 0.9834 0.9779 1.7405 1.8047 1.8524 0.9784 1.852 0.9664 0.98 1.8143 0.9897 0.9647 1.8573 1.8241 1.7339 0.9761 0.9827 1.8134 0.9664 1.834 0.9784 1.7669 0.9772 0.9791 0.9771 1.8697 0.9874 0.9647 0.9649 0.9898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 15 8 8 8 11 11 16 2 2 10 5 5 14 4 4 16 6 6 8 12 12 20 19 3 3 3 21 21 23 4 4 4 6 6 26 1 1 1 3 4 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 25 25 25 3 27 27 22 25 11 16 20 16 20 20 10 12 12 14 18 18 16 23 23 8 18 18 20 21 21 22 21 23 24 23 24 24 6 26 27 26 27 27 103.8898 103.7659 98.612 165.7447 165.5311 106.5552 96.4564 108.7756 124.4247 125.297 91.3287 110.6438 94.2237 105.3895 105.2775 114.2457 117.1846 103.6256 98.1806 100.6355 101.2033 105.5286 107.3638 102.759 99.8552 103.8154 166.8125 90.6177 100.4228 129.6538 96.5167 126.476 106.537 91.0886 126.7562 99.9333 122.1772 107.4329 106.4556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 17 7 9 7 13 7 15 1 1 17 7 9 7 13 7 15 1 2 6 8 12 16 18 20 23 27 2 6 8 12 16 18 20 23 27 9 25 17 19 15 17 19 22 25 9 25 17 19 15 17 19 22 25 6 9 1 3 1 1 1 5 5 6 9 1 3 1 1 1 5 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.4591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6458 170.8421 172.0339 166.8489 180.1401 171.439 167.4478 177.602 188.2038 187.9157 184.4083 181.3759 175.9653 184.1553 177.4463 177.7821 171.1232 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 3 3 27 27 2 27 2 2 2 3 3 3 1 1 1 25 25 15 15 15 8 8 11 11 20 20 11 11 16 16 20 20 8 8 11 11 16 16 2 2 10 10 5 5 14 14 4 4 4 16 16 16 8 8 8 18 18 18 12 20 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 21 21 21 9 9 9 9 3 3 25 25 25 25 25 25 22 22 22 15 15 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 21 21 22 22 22 10 12 10 12 22 22 4 6 26 4 6 26 21 23 24 16 23 6 26 27 4 23 4 23 4 23 6 18 6 18 6 18 12 21 12 21 12 21 20 21 20 21 6 8 6 8 3 21 24 3 21 24 4 26 27 4 26 27 22 22 3 23 24 126.5977 19.4696 25.5377 -81.5904 -60.6964 45.8846 98.0194 5.6132 -129.0668 -7.6801 -100.0863 125.2338 51.9168 -44.8244 -166.7194 -52.8227 50.2804 63.2618 -163.9727 -44.6486 -11.6474 -110.7052 -125.9005 135.0417 97.1139 -1.9438 147.8293 -103.0672 19.6485 128.7519 -71.9724 37.131 -4.1095 97.773 124.7287 -133.3889 -100.4948 1.3877 88.2582 -17.818 -23.2919 -129.3681 163.49 56.6941 -72.3873 -179.1832 -8.2979 -98.9973 129.4938 96.2924 5.593 -125.9159 -19.8144 -154.8762 80.0805 -130.2405 94.6976 -30.3456 64.7399 -41.1361 -57.744 42.8197 158.9702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00024 0.00027 0.00097 0.00120 0.00133 0.00177 0.00213 0.00231 0.00331 0.00335 0.00383 0.00467 0.00488 0.00530 0.00565 0.00574 0.00606 0.00656 0.00719 0.00782 0.00802 0.00950 0.00972 0.01011 0.01030 0.01068 0.01123 0.01141 0.01198 0.01229 0.01243 0.01259 0.01345 0.01353 0.01435 0.01481 0.01504 0.01566 0.01612 0.01760 0.01792 0.01912 0.02013 0.02067 0.03127 0.03851 0.03993 0.04416 0.04475 0.04781 0.05123 0.05548 0.06192 0.08553 0.11470 0.29314 0.37256 0.39814 0.41758 0.42569 0.43204 0.44191 0.44987 0.45254 0.45996 0.46962 0.47436 0.48608 0.52151 0.52560 0.52761 0.52781 0.52832 0.56347 Angle between quadratic step and forces= 78.67 degrees. 1 2 3 0.00122600 0.00000359 0.00000000 0.00000380 0.00000161 0.00000161 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 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 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 1.85837 1.84792 3.28907 3.41036 3.50056 1.84895 3.49980 1.82615 1.85199 3.42844 1.87030 1.82300 3.50976 3.44699 3.27660 1.84459 1.85695 3.42675 1.82615 3.46583 1.84896 3.33890 1.84665 1.85015 1.84652 3.53328 1.86597 1.82307 1.82331 1.87046 1.81322 1.81106 1.72110 2.89279 2.88906 1.85974 1.68348 1.89849 2.17162 2.18684 1.59399 1.93110 1.64451 1.83939 1.83744 1.99396 2.04526 1.80861 1.71358 1.75642 1.76633 1.84182 1.87385 1.79348 1.74280 1.81192 2.91143 1.58158 1.75271 2.26289 1.68453 2.20742 1.85942 1.58980 2.21231 1.74416 2.13239 1.87506 1.85800 3.11470 3.11796 2.98176 3.00256 2.91206 3.14404 2.99217 2.92252 3.09974 3.28478 3.27975 3.21853 3.16561 3.07117 3.21412 3.09702 3.10288 2.98666 2.20955 0.33981 0.44572 -1.42402 -1.05935 0.80084 1.71076 0.09797 -2.25264 -0.13404 -1.74684 2.18574 0.90612 -0.78233 -2.90980 -0.92193 0.87756 1.10413 -2.86186 -0.77927 -0.20329 -1.93217 -2.19738 2.35692 1.69496 -0.03393 2.58011 -1.79886 0.34293 2.24715 -1.25616 0.64806 -0.07172 1.70646 2.17693 -2.32808 -1.75396 0.02422 1.54040 -0.31098 -0.40652 -2.25790 2.85344 0.98950 -1.26340 -3.12734 -0.14482 -1.72783 2.26009 1.68062 0.09762 -2.19765 -0.34583 -2.70310 1.39767 -2.27313 1.65279 -0.52963 1.12992 -0.71796 -1.00782 0.74734 2.77455 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00039 0.00101 -0.00048 -0.00006 0.00130 -0.00000 0.00010 -0.00059 0.00007 0.00003 -0.00061 -0.00100 -0.00034 -0.00001 0.00009 -0.00091 -0.00002 -0.00013 0.00003 0.00144 0.00005 0.00010 -0.00002 0.00117 -0.00013 0.00001 0.00002 -0.00001 0.00006 0.00044 0.00042 0.00020 -0.00038 -0.00008 0.00041 -0.00092 0.00122 -0.00154 0.00125 -0.00052 -0.00082 0.00002 -0.00003 -0.00202 0.00143 -0.00005 -0.00045 -0.00079 -0.00021 -0.00015 0.00101 0.00113 -0.00067 -0.00006 0.00051 -0.00309 0.00165 0.00102 0.00119 -0.00013 0.00003 0.00059 0.00018 -0.00033 -0.00006 -0.00033 -0.00015 -0.00028 -0.00010 0.00011 -0.00052 -0.00003 -0.00038 0.00024 -0.00050 0.00011 0.00020 0.00024 0.00020 -0.00003 0.00027 -0.00039 0.00033 -0.00073 0.00081 0.00023 0.00066 -0.00026 0.00018 -0.00950 -0.00889 0.00170 0.00105 0.00178 0.00138 0.00072 0.00145 0.00957 0.00888 0.00629 0.00386 0.00290 -0.00320 -0.00255 -0.00295 -0.00072 -0.00015 -0.00159 -0.00102 -0.00158 -0.00101 0.00222 0.00225 0.00063 0.00066 -0.00076 -0.00074 0.00020 -0.00022 -0.00274 -0.00316 -0.00064 -0.00107 -0.00060 -0.00052 0.00035 0.00043 0.00130 0.00121 0.00069 0.00060 -0.00116 0.00184 0.00113 -0.00143 0.00157 0.00086 -0.00057 -0.00136 -0.00076 -0.00149 -0.00228 -0.00168 0.01487 0.01389 -0.01509 -0.01375 -0.01273 -0.00007 0.00001 0.00039 0.00101 -0.00048 -0.00006 0.00130 -0.00000 0.00010 -0.00059 0.00007 0.00003 -0.00061 -0.00100 -0.00034 -0.00001 0.00009 -0.00091 -0.00002 -0.00013 0.00003 0.00144 0.00005 0.00010 -0.00002 0.00117 -0.00013 0.00001 0.00002 -0.00001 0.00006 0.00044 0.00042 0.00019 -0.00038 -0.00009 0.00041 -0.00092 0.00122 -0.00154 0.00125 -0.00052 -0.00082 0.00002 -0.00003 -0.00202 0.00143 -0.00005 -0.00045 -0.00079 -0.00021 -0.00015 0.00101 0.00114 -0.00067 -0.00006 0.00050 -0.00309 0.00165 0.00102 0.00118 -0.00013 0.00003 0.00059 0.00018 -0.00033 -0.00006 -0.00033 -0.00015 -0.00027 -0.00010 0.00011 -0.00052 -0.00003 -0.00038 0.00024 -0.00050 0.00011 0.00020 0.00024 0.00020 -0.00003 0.00027 -0.00039 0.00032 -0.00073 0.00080 0.00023 0.00066 -0.00026 0.00018 -0.00950 -0.00889 0.00171 0.00105 0.00178 0.00138 0.00072 0.00145 0.00956 0.00888 0.00628 0.00386 0.00290 -0.00320 -0.00254 -0.00295 -0.00072 -0.00015 -0.00159 -0.00102 -0.00158 -0.00101 0.00222 0.00225 0.00063 0.00066 -0.00076 -0.00074 0.00020 -0.00022 -0.00273 -0.00316 -0.00064 -0.00107 -0.00060 -0.00051 0.00035 0.00044 0.00130 0.00121 0.00069 0.00060 -0.00116 0.00184 0.00113 -0.00143 0.00157 0.00086 -0.00057 -0.00136 -0.00076 -0.00149 -0.00228 -0.00168 0.01488 0.01389 -0.01508 -0.01375 -0.01273 1.85830 1.84793 3.28946 3.41137 3.50008 1.84889 3.50110 1.82615 1.85209 3.42785 1.87037 1.82303 3.50914 3.44599 3.27625 1.84458 1.85704 3.42584 1.82613 3.46570 1.84899 3.34034 1.84670 1.85026 1.84650 3.53445 1.86584 1.82307 1.82333 1.87045 1.81328 1.81150 1.72152 2.89298 2.88868 1.85965 1.68390 1.89757 2.17284 2.18530 1.59524 1.93058 1.64370 1.83941 1.83741 1.99194 2.04669 1.80856 1.71313 1.75564 1.76612 1.84167 1.87486 1.79462 1.74214 1.81186 2.91193 1.57849 1.75435 2.26391 1.68572 2.20729 1.85945 1.59039 2.21249 1.74384 2.13233 1.87473 1.85785 3.11443 3.11786 2.98187 3.00204 2.91203 3.14366 2.99242 2.92202 3.09985 3.28498 3.27999 3.21873 3.16558 3.07144 3.21373 3.09734 3.10216 2.98747 2.20977 0.34047 0.44546 -1.42384 -1.06886 0.79194 1.71247 0.09902 -2.25086 -0.13267 -1.74611 2.18719 0.91568 -0.77345 -2.90352 -0.91807 0.88045 1.10093 -2.86441 -0.78222 -0.20401 -1.93232 -2.19897 2.35590 1.69337 -0.03494 2.58233 -1.79662 0.34357 2.24781 -1.25692 0.64732 -0.07152 1.70624 2.17419 -2.33123 -1.75461 0.02315 1.53980 -0.31149 -0.40617 -2.25746 2.85474 0.99071 -1.26271 -3.12673 -0.14598 -1.72599 2.26123 1.67919 0.09918 -2.19679 -0.34640 -2.70446 1.39691 -2.27462 1.65050 -0.53132 1.14480 -0.70407 -1.02291 0.73359 2.76182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.003954 0.001228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.795699e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 609.1161997930 27 27 27 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=141 Grimme-D3(BJ) -0.0258487365 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983409 0.000000 0.977878 1.544357 0.000000 3.416398 3.791482 3.105815 0.000000 5.428934 4.592742 5.860422 6.087906 0.000000 3.642279 3.502515 3.931895 2.617089 3.916068 0.000000 4.817763 4.517569 4.518433 3.080257 4.542694 3.004557 0.000000 4.567021 4.234475 4.465690 2.983567 3.892231 2.151089 0.989722 0.000000 2.781343 1.804683 3.085025 4.811543 3.308861 3.889318 4.305089 4.036322 0.000000 3.269932 2.334907 3.691399 4.872730 2.383764 3.431564 4.134718 3.683665 0.976114 0.000000 5.779663 5.453443 5.476844 3.848898 4.874339 3.677580 0.964689 1.566613 5.095904 4.851699 0.000000 2.970527 2.117477 2.970112 4.429661 3.564107 3.846116 3.596072 3.519600 0.982655 1.558045 4.374733 0.000000 4.633204 3.849371 5.151680 5.457030 0.966359 3.231874 4.393511 3.656788 2.830992 1.855018 4.880908 3.224416 0.000000 5.001445 4.262438 5.652286 6.060336 1.536172 3.709345 5.284763 4.489831 3.391401 2.455656 5.774440 3.966173 0.966358 0.000000 3.946746 4.264054 3.423983 0.978420 6.472607 3.313896 2.817379 3.036922 5.126553 5.266372 3.504194 4.573555 5.946581 6.646573 0.000000 4.193417 4.287654 3.721685 1.538073 5.831617 3.038720 1.857283 2.200557 4.803732 4.852973 2.530989 4.164419 5.416198 6.192150 0.978428 0.000000 4.358551 4.040022 4.615141 3.302925 3.312222 0.980032 2.713822 1.733902 3.998557 3.385130 3.209505 3.897067 2.809564 3.380469 3.820604 3.310936 0.000000 4.248522 3.745479 4.624706 3.965455 2.398578 1.558260 3.155850 2.229948 3.395716 2.636532 3.673310 3.451045 1.834039 2.432481 4.489478 3.966602 0.977203 0.000000 3.808094 3.300904 3.333416 4.103870 4.721014 4.343048 2.795447 3.231080 2.789672 3.236633 3.477370 1.813357 4.546421 5.424438 3.847711 3.323307 4.345524 4.244861 0.000000 4.061325 3.607160 3.639451 3.620628 4.461922 3.759965 1.824070 2.338570 3.164500 3.351466 2.508260 2.242991 4.309913 5.232376 3.335324 2.633220 3.660689 3.700926 0.979058 0.000000 3.309446 3.029602 2.646134 3.634598 5.397352 4.385778 3.104949 3.550265 3.066446 3.648155 3.886829 2.202182 5.077577 5.897944 3.343369 3.045817 4.592282 4.605311 0.977134 1.539559 0.000000 2.810521 3.122377 1.852419 2.992778 6.674221 4.638617 4.056119 4.401837 4.084881 4.713040 4.906818 3.518908 6.141069 6.832346 2.738649 3.032519 5.177433 5.385735 2.829892 3.108710 1.869731 0.000000 3.089133 3.445213 2.251285 2.138018 6.608426 4.117065 3.502641 3.847414 4.421628 4.878637 4.328313 3.831783 6.067992 6.777385 1.766871 2.171928 4.668327 5.040390 3.048732 3.008448 2.211328 0.987427 0.000000 3.553260 3.954591 2.577399 3.640935 7.615814 5.541029 4.812536 5.249576 4.941965 5.626336 5.597142 4.369931 7.096886 7.785485 3.261973 3.666275 6.096114 6.340209 3.535208 3.868569 2.563442 0.964726 1.564606 0.000000 2.722200 3.090935 2.985394 1.852016 5.371641 1.814253 3.971107 3.433836 4.274068 4.169757 4.792800 4.282010 4.553220 4.911680 2.810058 3.098337 2.788039 3.224117 4.715483 4.356376 4.375071 3.883238 3.373078 4.662354 0.000000 3.210483 3.699826 3.589713 2.549422 5.991839 2.467160 4.878584 4.296207 4.999441 4.868088 5.657944 5.121788 5.123943 5.330728 3.524668 3.931188 3.429475 3.851213 5.655875 5.320342 5.280163 4.614263 4.121935 5.313688 0.964856 0.000000 1.740498 2.193401 2.120212 2.245466 5.256753 2.312403 4.184258 3.734689 3.603740 3.668491 5.092566 3.688620 4.407360 4.764221 3.081066 3.377856 3.222629 3.415235 4.296939 4.138693 3.891438 3.358732 3.087108 4.159964 0.989806 1.565799 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6486,1.628,-1.7183;.1029,1.8277,-1.1163;-1.4197,1.5698,-1.1197;-1.6679,-1.5139,-.8457;3.9451,.1844,.789;.9433,-1.5709,-1.0119;-.1016,-1.6124,1.8048;.5809,-1.748,1.101;1.3246,2.1111,.1814;2.0611,1.475,.1056;.0872,-2.2556,2.4985;.7509,1.7616,.8985;3.4359,.2371,-.0306;4.0903,.3721,-.7287;-2.2264,-1.5795,-.045;-1.5781,-1.6838,.6803;1.5751,-1.8485,-.316;2.2354,-1.1302,-.2605;-.5005,1.1431,2.0559;-.3312,.1788,2.0624;-1.3005,1.2358,1.5026;-2.6374,1.117,.2008;-2.6293,.1328,.1214;-3.561,1.3767,.3019;-.4006,-1.0537,-2.1154;-.4128,-1.2825,-3.0527;-.461,-.0669,-2.0669; 0.8165061 0.6242671 0.5765598 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= 306 RedAO= T EigKep= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329124385296 -688.329124385 1 6.859609470542e+02 -2.845988132447e+03 8.625977623452e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.88D+01 1.29D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.32D+00 1.56D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.41D-02 1.15D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.56D-05 6.01D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.21D-08 2.56D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.77D-11 5.90D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.50D-14 2.59D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 4.46D-17 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.546 -0.820 97.442 -0.137 0.008 98.426 94.288 -1.135 89.482 -0.086 -0.618 92.176 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4530.100S Fri Sep 30 17:16:51 2022 -19.14529 -19.12739 -19.12725 -19.12666 -19.11544 -19.11440 -19.11304 -19.11262 -19.11073 -1.03392 -1.02560 -1.01639 -1.01581 -1.00726 -1.00028 -0.99767 -0.99441 -0.98691 -0.54664 -0.54149 -0.53914 -0.53759 -0.53046 -0.52453 -0.52092 -0.51987 -0.51835 -0.44353 -0.43350 -0.41623 -0.41015 -0.40387 -0.38625 -0.38530 -0.38441 -0.36543 -0.33918 -0.32719 -0.32684 -0.32591 -0.31825 -0.31770 -0.31720 -0.31543 -0.31023 0.00493 0.03345 0.05054 0.05250 0.07360 0.09398 0.09533 0.10032 0.10508 0.11693 0.12168 0.12812 0.14111 0.14351 0.14956 0.15392 0.15723 0.16030 0.17427 0.18373 0.19349 0.19573 0.20597 0.20941 0.21779 0.22199 0.22559 0.23084 0.23411 0.24038 0.24518 0.25490 0.25887 0.26227 0.26746 0.27093 0.27396 0.27974 0.28361 0.29187 0.29615 0.29800 0.30045 0.30379 0.31640 0.32537 0.39358 0.42691 0.44658 0.45324 0.46750 0.48782 0.49404 0.50157 0.51309 0.52555 0.53061 0.53483 0.55429 0.56234 0.57144 0.57826 0.58515 0.60455 0.60762 0.63104 0.63466 0.64878 0.65684 0.66584 0.66927 0.68150 0.94055 0.94733 0.95247 0.96471 0.96963 0.97216 0.98123 1.00101 1.01359 1.02170 1.03204 1.04306 1.04433 1.04836 1.06414 1.06494 1.07268 1.07673 1.08127 1.09131 1.09295 1.10433 1.11817 1.12079 1.12612 1.14368 1.16625 1.21096 1.23924 1.24809 1.26077 1.27769 1.29586 1.29763 1.30125 1.30907 1.33125 1.33993 1.34151 1.35523 1.37419 1.39427 1.40857 1.42452 1.43289 1.43855 1.46944 1.47993 1.48732 1.50234 1.51635 1.53739 1.55096 1.56334 1.57912 1.58445 1.61422 1.62098 1.63729 1.65805 1.67354 1.68479 1.70763 1.71536 1.74183 1.76577 1.78161 1.78392 1.79832 1.82602 1.83357 1.84318 1.97363 2.04837 2.05210 2.05622 2.09522 2.18702 2.20355 2.22278 2.24751 2.26538 2.33165 2.34411 2.35087 2.35992 2.40032 2.40355 2.42239 2.47313 2.52478 2.54031 2.55012 2.56347 2.57683 2.66736 2.68210 2.68957 2.72211 2.72912 2.73841 2.75653 2.78037 2.79879 2.82780 2.84080 2.84733 2.86461 3.06887 3.07624 3.08164 3.09102 3.09498 3.09931 3.10774 3.11626 3.12130 3.13559 3.14350 3.15566 3.16135 3.16423 3.17167 3.18419 3.18474 3.21009 3.30089 3.30266 3.31218 3.32694 3.32720 3.34502 3.36022 3.36546 3.39891 3.67976 3.68370 3.70267 3.71447 3.71641 3.72934 3.73923 3.75532 3.76598 3.88594 3.91697 3.91869 3.93315 3.93497 3.94359 3.94898 3.95605 3.95976 5.00916 5.01119 5.01794 5.02160 5.03071 5.03584 5.04583 5.05018 5.07321 5.36211 5.39103 5.41470 5.43039 5.44448 5.46100 5.46799 5.50099 5.51694 5.59860 5.65707 5.67070 5.67816 5.69299 5.71328 5.73061 5.76464 5.78119 49.86453 49.91426 49.91645 49.92353 49.92521 49.93299 49.94015 49.94811 49.97804 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.758538 0.390216 0.373101 0.368269 0.324280 0.384293 -0.770807 0.400830 -0.800874 0.416364 0.352876 0.376215 -0.657560 0.331045 -0.718756 0.365122 -0.766815 0.407543 -0.739286 0.386543 0.367118 -0.778461 0.400394 0.357181 -0.775545 0.351191 0.414059 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.004780 -0.017101 -0.008294 -0.002235 0.014635 0.025021 0.014375 -0.020886 -0.010295 -0.00000 1.89026203e+00 -1.37567158e+00 -1.98170928e-01 1.01545510e+02 -8.20333308e-01 9.74418881e+01 -1.36709721e-01 8.30210297e-03 9.84256572e+01 -12.3536 -1.2548 0.0003 0.0007 0.0010 13.9176 52.5620 53.8777 57.1125 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.5158 53.5236 56.9925 64.0464 65.1575 70.2474 72.5752 104.9010 157.2676 168.1015 169.9807 176.3783 188.4172 192.5348 195.3031 210.9291 222.1964 225.4075 232.7748 235.4448 243.9441 257.9441 259.6022 265.4609 271.8270 288.8678 299.3128 401.2891 452.2072 461.7055 520.3735 528.0207 536.8245 543.9589 566.3401 604.2720 616.2544 633.7655 640.8632 665.9986 706.4753 711.1632 727.3461 752.7252 795.7400 838.4261 856.9753 898.5305 1593.4810 1596.8596 1604.0489 1611.7038 1632.1313 1641.3506 1653.5544 1657.1482 1666.0204 3273.8082 3284.4293 3333.0774 3401.1042 3452.7630 3493.0826 3516.5091 3533.9966 3546.0642 3554.6186 3559.6073 3572.7993 3585.6022 3775.4622 3832.4979 3833.7417 3835.8330 3856.4019 6.2226 5.8895 5.9975 5.8015 6.5255 6.8672 6.6001 7.6999 2.1499 3.0099 3.9147 3.5623 3.8662 5.8766 5.1365 5.1437 3.8060 4.4852 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4228,-.4586,1.9598;-1.8258,-.3491,1.0695;-1.0293,.4165,2.1487;1.9417,-.1574,1.4489;-1.5322,-1.4967,-3.3678;1.0214,-1.7533,-.41;1.7109,.9997,-1.3964;1.5193,.0341,-1.4984;-2.4125,.0643,-.5863;-2.1009,-.5941,-1.2361;2.303,1.2403,-2.119;-1.8105,.8345,-.6862;-1.4722,-1.8341,-2.4642;-1.9035,-2.6986,-2.4861;2.2834,.7542,1.3513;2.2112,.9258,.3907;1.1129,-1.6473,-1.3799;.2114,-1.7556,-1.7411;-.6691,2.2419,-.6172;.1619,1.8639,-.9709;-.5143,2.2846,.3467;-.0382,1.9813,2.1292;.8622,1.6202,1.9447;.0697,2.6503,2.8158;.9304,-1.7081,1.4014;1.0574,-2.4971,1.9421;.0438,-1.3413,1.6447; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4228,-.4586,1.9598;-1.8258,-.3491,1.0695;-1.0293,.4165,2.1487;1.9417,-.1574,1.4489;-1.5322,-1.4967,-3.3678;1.0214,-1.7533,-.41;1.7109,.9997,-1.3964;1.5193,.0341,-1.4984;-2.4125,.0643,-.5863;-2.1009,-.5941,-1.2361;2.303,1.2403,-2.119;-1.8105,.8345,-.6862;-1.4722,-1.8341,-2.4642;-1.9035,-2.6986,-2.4861;2.2834,.7542,1.3513;2.2112,.9258,.3907;1.1129,-1.6473,-1.3799;.2114,-1.7556,-1.7411;-.6691,2.2419,-.6172;.1619,1.8639,-.9709;-.5143,2.2846,.3467;-.0382,1.9813,2.1292;.8622,1.6202,1.9447;.0697,2.6503,2.8158;.9304,-1.7081,1.4014;1.0574,-2.4971,1.9421;.0438,-1.3413,1.6447; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF65 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 315 A 306 A 306 468 315 45 45 609.1161997930 27 27 27 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=141 Grimme-D3(BJ) -0.0258487365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983409 0.000000 0.977878 1.544357 0.000000 3.416398 3.791482 3.105815 0.000000 5.428934 4.592742 5.860422 6.087906 0.000000 3.642279 3.502515 3.931895 2.617089 3.916068 0.000000 4.817763 4.517569 4.518433 3.080257 4.542694 3.004557 0.000000 4.567021 4.234475 4.465690 2.983567 3.892231 2.151089 0.989722 0.000000 2.781343 1.804683 3.085025 4.811543 3.308861 3.889318 4.305089 4.036322 0.000000 3.269932 2.334907 3.691399 4.872730 2.383764 3.431564 4.134718 3.683665 0.976114 0.000000 5.779663 5.453443 5.476844 3.848898 4.874339 3.677580 0.964689 1.566613 5.095904 4.851699 0.000000 2.970527 2.117477 2.970112 4.429661 3.564107 3.846116 3.596072 3.519600 0.982655 1.558045 4.374733 0.000000 4.633204 3.849371 5.151680 5.457030 0.966359 3.231874 4.393511 3.656788 2.830992 1.855018 4.880908 3.224416 0.000000 5.001445 4.262438 5.652286 6.060336 1.536172 3.709345 5.284763 4.489831 3.391401 2.455656 5.774440 3.966173 0.966358 0.000000 3.946746 4.264054 3.423983 0.978420 6.472607 3.313896 2.817379 3.036922 5.126553 5.266372 3.504194 4.573555 5.946581 6.646573 0.000000 4.193417 4.287654 3.721685 1.538073 5.831617 3.038720 1.857283 2.200557 4.803732 4.852973 2.530989 4.164419 5.416198 6.192150 0.978428 0.000000 4.358551 4.040022 4.615141 3.302925 3.312222 0.980032 2.713822 1.733902 3.998557 3.385130 3.209505 3.897067 2.809564 3.380469 3.820604 3.310936 0.000000 4.248522 3.745479 4.624706 3.965455 2.398578 1.558260 3.155850 2.229948 3.395716 2.636532 3.673310 3.451045 1.834039 2.432481 4.489478 3.966602 0.977203 0.000000 3.808094 3.300904 3.333416 4.103870 4.721014 4.343048 2.795447 3.231080 2.789672 3.236633 3.477370 1.813357 4.546421 5.424438 3.847711 3.323307 4.345524 4.244861 0.000000 4.061325 3.607160 3.639451 3.620628 4.461922 3.759965 1.824070 2.338570 3.164500 3.351466 2.508260 2.242991 4.309913 5.232376 3.335324 2.633220 3.660689 3.700926 0.979058 0.000000 3.309446 3.029602 2.646134 3.634598 5.397352 4.385778 3.104949 3.550265 3.066446 3.648155 3.886829 2.202182 5.077577 5.897944 3.343369 3.045817 4.592282 4.605311 0.977134 1.539559 0.000000 2.810521 3.122377 1.852419 2.992778 6.674221 4.638617 4.056119 4.401837 4.084881 4.713040 4.906818 3.518908 6.141069 6.832346 2.738649 3.032519 5.177433 5.385735 2.829892 3.108710 1.869731 0.000000 3.089133 3.445213 2.251285 2.138018 6.608426 4.117065 3.502641 3.847414 4.421628 4.878637 4.328313 3.831783 6.067992 6.777385 1.766871 2.171928 4.668327 5.040390 3.048732 3.008448 2.211328 0.987427 0.000000 3.553260 3.954591 2.577399 3.640935 7.615814 5.541029 4.812536 5.249576 4.941965 5.626336 5.597142 4.369931 7.096886 7.785485 3.261973 3.666275 6.096114 6.340209 3.535208 3.868569 2.563442 0.964726 1.564606 0.000000 2.722200 3.090935 2.985394 1.852016 5.371641 1.814253 3.971107 3.433836 4.274068 4.169757 4.792800 4.282010 4.553220 4.911680 2.810058 3.098337 2.788039 3.224117 4.715483 4.356376 4.375071 3.883238 3.373078 4.662354 0.000000 3.210483 3.699826 3.589713 2.549422 5.991839 2.467160 4.878584 4.296207 4.999441 4.868088 5.657944 5.121788 5.123943 5.330728 3.524668 3.931188 3.429475 3.851213 5.655875 5.320342 5.280163 4.614263 4.121935 5.313688 0.964856 0.000000 1.740498 2.193401 2.120212 2.245466 5.256753 2.312403 4.184258 3.734689 3.603740 3.668491 5.092566 3.688620 4.407360 4.764221 3.081066 3.377856 3.222629 3.415235 4.296939 4.138693 3.891438 3.358732 3.087108 4.159964 0.989806 1.565799 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6486,1.628,-1.7183;.1029,1.8277,-1.1163;-1.4197,1.5698,-1.1197;-1.6679,-1.5139,-.8457;3.9451,.1844,.789;.9433,-1.5709,-1.0119;-.1016,-1.6124,1.8048;.5809,-1.748,1.101;1.3246,2.1111,.1814;2.0611,1.475,.1056;.0872,-2.2556,2.4985;.7509,1.7616,.8985;3.4359,.2371,-.0306;4.0903,.3721,-.7287;-2.2264,-1.5795,-.045;-1.5781,-1.6838,.6803;1.5751,-1.8485,-.316;2.2354,-1.1302,-.2605;-.5005,1.1431,2.0559;-.3312,.1788,2.0624;-1.3005,1.2358,1.5026;-2.6374,1.117,.2008;-2.6293,.1328,.1214;-3.561,1.3767,.3019;-.4006,-1.0537,-2.1154;-.4128,-1.2825,-3.0527;-.461,-.0669,-2.0669; 0.8165061 0.6242671 0.5765598 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= 306 RedAO= T EigKep= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329124385288 -688.329124385 1 6.859609553751e+02 -2.845988135138e+03 8.625977567161e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT79.500S Fri Sep 30 17:17:02 2022 -19.14529 -19.12739 -19.12725 -19.12666 -19.11544 -19.11440 -19.11304 -19.11262 -19.11073 -1.03392 -1.02560 -1.01639 -1.01581 -1.00726 -1.00028 -0.99767 -0.99441 -0.98691 -0.54664 -0.54149 -0.53914 -0.53759 -0.53046 -0.52453 -0.52092 -0.51987 -0.51835 -0.44353 -0.43350 -0.41623 -0.41015 -0.40387 -0.38625 -0.38530 -0.38441 -0.36543 -0.33918 -0.32719 -0.32684 -0.32591 -0.31825 -0.31770 -0.31720 -0.31543 -0.31023 0.00493 0.03345 0.05054 0.05250 0.07360 0.09398 0.09533 0.10032 0.10508 0.11693 0.12168 0.12812 0.14111 0.14351 0.14956 0.15392 0.15723 0.16030 0.17427 0.18373 0.19349 0.19573 0.20597 0.20941 0.21779 0.22199 0.22559 0.23084 0.23411 0.24038 0.24518 0.25490 0.25887 0.26227 0.26746 0.27093 0.27396 0.27974 0.28361 0.29187 0.29615 0.29800 0.30045 0.30379 0.31640 0.32537 0.39358 0.42691 0.44658 0.45324 0.46750 0.48782 0.49404 0.50157 0.51309 0.52555 0.53061 0.53483 0.55429 0.56234 0.57144 0.57826 0.58515 0.60455 0.60762 0.63104 0.63466 0.64878 0.65684 0.66584 0.66927 0.68150 0.94055 0.94733 0.95247 0.96471 0.96963 0.97216 0.98123 1.00101 1.01359 1.02170 1.03204 1.04306 1.04433 1.04836 1.06414 1.06494 1.07268 1.07673 1.08127 1.09131 1.09295 1.10433 1.11817 1.12079 1.12612 1.14368 1.16625 1.21096 1.23924 1.24809 1.26077 1.27769 1.29586 1.29763 1.30125 1.30907 1.33125 1.33993 1.34151 1.35523 1.37419 1.39427 1.40857 1.42452 1.43289 1.43855 1.46944 1.47993 1.48732 1.50234 1.51635 1.53739 1.55096 1.56334 1.57912 1.58445 1.61422 1.62098 1.63729 1.65805 1.67354 1.68479 1.70763 1.71536 1.74183 1.76577 1.78161 1.78392 1.79832 1.82602 1.83357 1.84318 1.97363 2.04837 2.05210 2.05622 2.09522 2.18702 2.20355 2.22278 2.24751 2.26538 2.33165 2.34411 2.35087 2.35992 2.40032 2.40355 2.42239 2.47313 2.52478 2.54031 2.55012 2.56347 2.57683 2.66736 2.68210 2.68957 2.72211 2.72912 2.73841 2.75653 2.78037 2.79879 2.82780 2.84080 2.84733 2.86461 3.06887 3.07624 3.08164 3.09102 3.09498 3.09931 3.10774 3.11626 3.12130 3.13559 3.14350 3.15566 3.16135 3.16423 3.17167 3.18419 3.18474 3.21009 3.30089 3.30266 3.31218 3.32694 3.32720 3.34502 3.36022 3.36546 3.39891 3.67976 3.68370 3.70267 3.71447 3.71641 3.72934 3.73923 3.75532 3.76598 3.88594 3.91697 3.91869 3.93315 3.93497 3.94359 3.94898 3.95605 3.95976 5.00916 5.01119 5.01794 5.02160 5.03071 5.03584 5.04583 5.05018 5.07321 5.36211 5.39103 5.41470 5.43039 5.44448 5.46100 5.46799 5.50099 5.51694 5.59860 5.65707 5.67070 5.67816 5.69299 5.71328 5.73061 5.76464 5.78119 49.86453 49.91426 49.91645 49.92353 49.92521 49.93299 49.94015 49.94811 49.97804 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.758538 0.390216 0.373101 0.368269 0.324280 0.384293 -0.770807 0.400830 -0.800874 0.416364 0.352876 0.376215 -0.657559 0.331045 -0.718756 0.365122 -0.766815 0.407543 -0.739286 0.386543 0.367118 -0.778461 0.400394 0.357181 -0.775545 0.351191 0.414059 -0.00000 4.8046 -3.4966 -0.5037 5.9635 -30.7178 -80.9287 -57.3069 -5.6409 0.9119 -3.3592 25.6000 -24.6109 -0.9891 -5.6409 0.9119 -3.3592 103.9872 -28.1571 -28.5310 -13.8013 45.3525 6.7818 16.5921 -54.9160 16.7349 -11.0096 -522.6367 -973.8467 -604.6172 -75.5309 -20.4746 -43.4299 -34.0024 23.4540 -7.5957 -413.5945 -284.3648 -240.4908 -6.6339 -1.8504 20.3023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3291244 RMSD=2.067e-09 Dipole=0.5613826,-1.6155801,-1.6061083 Quadrupole=-15.5749336,3.4318076,12.1431259,8.6940511,5.2422993,8.3132145 PG=C01 [X(H18O9)] 0 -1.42277913 -0.4586160165 1.9598267267 0 -1.8258384072 -0.3490710851 1.069525608 0 -1.0293064457 0.4164651323 2.1486597375 0 1.9417418811 -0.157391619 1.448911196 0 -1.5321621342 -1.4967083739 -3.3678112546 0 1.0214394966 -1.7532601776 -0.4099593696 0 1.7108844214 0.9997340329 -1.3963919825 0 1.5192792161 0.0341070777 -1.4983799933 0 -2.4125285856 0.0643083774 -0.5863107204 0 -2.1009468766 -0.5940522844 -1.2361393814 0 2.3029941999 1.2403004368 -2.1189968734 0 -1.810492193 0.8344898028 -0.6862245332 0 -1.472241437 -1.8340559216 -2.4642320803 0 -1.9035252536 -2.6985584287 -2.4860690051 0 2.2833561283 0.754239595 1.3512671328 0 2.2112362906 0.9257608883 0.3906941313 0 1.1129299393 -1.6473413041 -1.379945828 0 0.211408417 -1.755645556 -1.7411305937 0 -0.6691146631 2.2418816372 -0.6171635892 0 0.1618880975 1.8639029096 -0.9708889017 0 -0.5143383283 2.2845505541 0.3466908034 0 -0.0381563253 1.9812966892 2.1291564152 0 0.8621837353 1.6201964918 1.9447498943 0 0.0696569261 2.6503459989 2.8157750208 0 0.9303616925 -1.7081403658 1.4014444622 0 1.0574274064 -2.4971106771 1.9421182678 0 0.0438179386 -1.3413066569 1.6447323099 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4228,-.4586,1.9598;-1.8258,-.3491,1.0695;-1.0293,.4165,2.1487;1.9417,-.1574,1.4489;-1.5322,-1.4967,-3.3678;1.0214,-1.7533,-.41;1.7109,.9997,-1.3964;1.5193,.0341,-1.4984;-2.4125,.0643,-.5863;-2.1009,-.5941,-1.2361;2.303,1.2403,-2.119;-1.8105,.8345,-.6862;-1.4722,-1.8341,-2.4642;-1.9035,-2.6986,-2.4861;2.2834,.7542,1.3513;2.2112,.9258,.3907;1.1129,-1.6473,-1.3799;.2114,-1.7556,-1.7411;-.6691,2.2419,-.6172;.1619,1.8639,-.9709;-.5143,2.2846,.3467;-.0382,1.9813,2.1292;.8622,1.6202,1.9447;.0697,2.6503,2.8158;.9304,-1.7081,1.4014;1.0574,-2.4971,1.9421;.0438,-1.3413,1.6447; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF65 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 315 A 306 A 306 468 315 45 45 609.1161997930 27 27 27 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=141 Grimme-D3(BJ) -0.0258487365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983409 0.000000 0.977878 1.544357 0.000000 3.416398 3.791482 3.105815 0.000000 5.428934 4.592742 5.860422 6.087906 0.000000 3.642279 3.502515 3.931895 2.617089 3.916068 0.000000 4.817763 4.517569 4.518433 3.080257 4.542694 3.004557 0.000000 4.567021 4.234475 4.465690 2.983567 3.892231 2.151089 0.989722 0.000000 2.781343 1.804683 3.085025 4.811543 3.308861 3.889318 4.305089 4.036322 0.000000 3.269932 2.334907 3.691399 4.872730 2.383764 3.431564 4.134718 3.683665 0.976114 0.000000 5.779663 5.453443 5.476844 3.848898 4.874339 3.677580 0.964689 1.566613 5.095904 4.851699 0.000000 2.970527 2.117477 2.970112 4.429661 3.564107 3.846116 3.596072 3.519600 0.982655 1.558045 4.374733 0.000000 4.633204 3.849371 5.151680 5.457030 0.966359 3.231874 4.393511 3.656788 2.830992 1.855018 4.880908 3.224416 0.000000 5.001445 4.262438 5.652286 6.060336 1.536172 3.709345 5.284763 4.489831 3.391401 2.455656 5.774440 3.966173 0.966358 0.000000 3.946746 4.264054 3.423983 0.978420 6.472607 3.313896 2.817379 3.036922 5.126553 5.266372 3.504194 4.573555 5.946581 6.646573 0.000000 4.193417 4.287654 3.721685 1.538073 5.831617 3.038720 1.857283 2.200557 4.803732 4.852973 2.530989 4.164419 5.416198 6.192150 0.978428 0.000000 4.358551 4.040022 4.615141 3.302925 3.312222 0.980032 2.713822 1.733902 3.998557 3.385130 3.209505 3.897067 2.809564 3.380469 3.820604 3.310936 0.000000 4.248522 3.745479 4.624706 3.965455 2.398578 1.558260 3.155850 2.229948 3.395716 2.636532 3.673310 3.451045 1.834039 2.432481 4.489478 3.966602 0.977203 0.000000 3.808094 3.300904 3.333416 4.103870 4.721014 4.343048 2.795447 3.231080 2.789672 3.236633 3.477370 1.813357 4.546421 5.424438 3.847711 3.323307 4.345524 4.244861 0.000000 4.061325 3.607160 3.639451 3.620628 4.461922 3.759965 1.824070 2.338570 3.164500 3.351466 2.508260 2.242991 4.309913 5.232376 3.335324 2.633220 3.660689 3.700926 0.979058 0.000000 3.309446 3.029602 2.646134 3.634598 5.397352 4.385778 3.104949 3.550265 3.066446 3.648155 3.886829 2.202182 5.077577 5.897944 3.343369 3.045817 4.592282 4.605311 0.977134 1.539559 0.000000 2.810521 3.122377 1.852419 2.992778 6.674221 4.638617 4.056119 4.401837 4.084881 4.713040 4.906818 3.518908 6.141069 6.832346 2.738649 3.032519 5.177433 5.385735 2.829892 3.108710 1.869731 0.000000 3.089133 3.445213 2.251285 2.138018 6.608426 4.117065 3.502641 3.847414 4.421628 4.878637 4.328313 3.831783 6.067992 6.777385 1.766871 2.171928 4.668327 5.040390 3.048732 3.008448 2.211328 0.987427 0.000000 3.553260 3.954591 2.577399 3.640935 7.615814 5.541029 4.812536 5.249576 4.941965 5.626336 5.597142 4.369931 7.096886 7.785485 3.261973 3.666275 6.096114 6.340209 3.535208 3.868569 2.563442 0.964726 1.564606 0.000000 2.722200 3.090935 2.985394 1.852016 5.371641 1.814253 3.971107 3.433836 4.274068 4.169757 4.792800 4.282010 4.553220 4.911680 2.810058 3.098337 2.788039 3.224117 4.715483 4.356376 4.375071 3.883238 3.373078 4.662354 0.000000 3.210483 3.699826 3.589713 2.549422 5.991839 2.467160 4.878584 4.296207 4.999441 4.868088 5.657944 5.121788 5.123943 5.330728 3.524668 3.931188 3.429475 3.851213 5.655875 5.320342 5.280163 4.614263 4.121935 5.313688 0.964856 0.000000 1.740498 2.193401 2.120212 2.245466 5.256753 2.312403 4.184258 3.734689 3.603740 3.668491 5.092566 3.688620 4.407360 4.764221 3.081066 3.377856 3.222629 3.415235 4.296939 4.138693 3.891438 3.358732 3.087108 4.159964 0.989806 1.565799 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6486,1.628,-1.7183;.1029,1.8277,-1.1163;-1.4197,1.5698,-1.1197;-1.6679,-1.5139,-.8457;3.9451,.1844,.789;.9433,-1.5709,-1.0119;-.1016,-1.6124,1.8048;.5809,-1.748,1.101;1.3246,2.1111,.1814;2.0611,1.475,.1056;.0872,-2.2556,2.4985;.7509,1.7616,.8985;3.4359,.2371,-.0306;4.0903,.3721,-.7287;-2.2264,-1.5795,-.045;-1.5781,-1.6838,.6803;1.5751,-1.8485,-.316;2.2354,-1.1302,-.2605;-.5005,1.1431,2.0559;-.3312,.1788,2.0624;-1.3005,1.2358,1.5026;-2.6374,1.117,.2008;-2.6293,.1328,.1214;-3.561,1.3767,.3019;-.4006,-1.0537,-2.1154;-.4128,-1.2825,-3.0527;-.461,-.0669,-2.0669; 0.8165061 0.6242671 0.5765598 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= 306 RedAO= T EigKep= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329124385288 -688.329124385 1 6.859609553751e+02 -2.845988135138e+03 8.625977567161e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.7231 160.54 0.0238 0.000 45 46 0.68719 -688.045306492 2 Singlet-A 7.8668 157.60 0.0137 0.000 41 46 -0.27582 43 46 -0.11703 44 46 0.62118 3 Singlet-A 7.8765 157.41 0.0696 0.000 41 46 0.34323 42 46 0.13093 43 46 0.52253 44 46 0.24672 4 Singlet-A 7.9222 156.50 0.0004 0.000 41 46 0.37318 42 46 0.39957 42 47 0.10491 43 46 -0.38981 5 Singlet-A 7.9415 156.12 0.0700 0.000 41 46 -0.37858 42 46 0.52201 43 46 0.16834 44 46 -0.12842 6 Singlet-A 8.1174 152.74 0.0947 0.000 38 48 -0.11558 40 46 0.66553 7 Singlet-A 8.1354 152.40 0.0355 0.000 38 46 0.64829 39 46 0.15260 40 48 -0.11241 8 Singlet-A 8.1767 151.63 0.1153 0.000 38 46 -0.14866 39 46 0.63890 39 47 0.17740 9 Singlet-A 8.3740 148.06 0.1570 0.000 37 46 0.62615 37 47 -0.28272 10 Singlet-A 8.6138 143.94 0.0016 0.000 45 47 0.68696 11 Singlet-A 8.7740 141.31 0.0005 0.000 43 47 0.15692 44 47 0.65438 12 Singlet-A 8.8000 140.89 0.0043 0.000 41 47 0.31792 42 47 0.12538 43 47 0.57822 44 47 -0.11288 13 Singlet-A 8.8364 140.31 0.0057 0.000 41 47 0.59337 43 47 -0.25689 44 47 0.15641 14 Singlet-A 8.8732 139.73 0.0344 0.000 42 46 -0.15932 42 47 0.64843 43 47 -0.15585 15 Singlet-A 8.9731 138.17 0.0210 0.000 39 46 -0.19810 39 47 0.49263 39 49 -0.20804 39 50 -0.13088 40 47 -0.27489 16 Singlet-A 9.0558 136.91 0.0367 0.000 36 46 0.16035 38 47 0.24978 38 48 -0.24686 39 47 0.24522 40 46 -0.10522 40 47 0.37098 40 49 0.13051 41 48 -0.12519 42 48 -0.17532 42 49 0.10197 17 Singlet-A 9.0733 136.65 0.0164 0.000 38 47 0.22609 40 48 -0.17305 44 48 -0.12317 45 48 0.53920 45 49 0.16037 18 Singlet-A 9.1014 136.22 0.0206 0.000 45 48 -0.17181 45 49 0.62657 45 50 -0.14210 19 Singlet-A 9.1028 136.20 0.0165 0.000 38 47 0.37835 40 47 -0.30710 40 48 -0.21951 42 48 0.13041 45 48 -0.33802 20 Singlet-A 9.1457 135.57 0.0046 0.000 36 46 -0.31481 38 47 0.15674 38 48 -0.19058 40 47 -0.20583 40 49 0.14710 42 48 -0.29989 42 49 -0.10656 43 48 0.33567 44 49 0.10733 PT3782.300S Fri Sep 30 17:24:56 2022 -19.14529 -19.12739 -19.12725 -19.12666 -19.11544 -19.11440 -19.11304 -19.11262 -19.11073 -1.03392 -1.02560 -1.01639 -1.01581 -1.00726 -1.00028 -0.99767 -0.99441 -0.98691 -0.54664 -0.54149 -0.53914 -0.53759 -0.53046 -0.52453 -0.52092 -0.51987 -0.51835 -0.44353 -0.43350 -0.41623 -0.41015 -0.40387 -0.38625 -0.38530 -0.38441 -0.36543 -0.33918 -0.32719 -0.32684 -0.32591 -0.31825 -0.31770 -0.31720 -0.31543 -0.31023 0.00493 0.03345 0.05054 0.05250 0.07360 0.09398 0.09533 0.10032 0.10508 0.11693 0.12168 0.12812 0.14111 0.14351 0.14956 0.15392 0.15723 0.16030 0.17427 0.18373 0.19349 0.19573 0.20597 0.20941 0.21779 0.22199 0.22559 0.23084 0.23411 0.24038 0.24518 0.25490 0.25887 0.26227 0.26746 0.27093 0.27396 0.27974 0.28361 0.29187 0.29615 0.29800 0.30045 0.30379 0.31640 0.32537 0.39358 0.42691 0.44658 0.45324 0.46750 0.48782 0.49404 0.50157 0.51309 0.52555 0.53061 0.53483 0.55429 0.56234 0.57144 0.57826 0.58515 0.60455 0.60762 0.63104 0.63466 0.64878 0.65684 0.66584 0.66927 0.68150 0.94055 0.94733 0.95247 0.96471 0.96963 0.97216 0.98123 1.00101 1.01359 1.02170 1.03204 1.04306 1.04433 1.04836 1.06414 1.06494 1.07268 1.07673 1.08127 1.09131 1.09295 1.10433 1.11817 1.12079 1.12612 1.14368 1.16625 1.21096 1.23924 1.24809 1.26077 1.27769 1.29586 1.29763 1.30125 1.30907 1.33125 1.33993 1.34151 1.35523 1.37419 1.39427 1.40857 1.42452 1.43289 1.43855 1.46944 1.47993 1.48732 1.50234 1.51635 1.53739 1.55096 1.56334 1.57912 1.58445 1.61422 1.62098 1.63729 1.65805 1.67354 1.68479 1.70763 1.71536 1.74183 1.76577 1.78161 1.78392 1.79832 1.82602 1.83357 1.84318 1.97363 2.04837 2.05210 2.05622 2.09522 2.18702 2.20355 2.22278 2.24751 2.26538 2.33165 2.34411 2.35087 2.35992 2.40032 2.40355 2.42239 2.47313 2.52478 2.54031 2.55012 2.56347 2.57683 2.66736 2.68210 2.68957 2.72211 2.72912 2.73841 2.75653 2.78037 2.79879 2.82780 2.84080 2.84733 2.86461 3.06887 3.07624 3.08164 3.09102 3.09498 3.09931 3.10774 3.11626 3.12130 3.13559 3.14350 3.15566 3.16135 3.16423 3.17167 3.18419 3.18474 3.21009 3.30089 3.30266 3.31218 3.32694 3.32720 3.34502 3.36022 3.36546 3.39891 3.67976 3.68370 3.70267 3.71447 3.71641 3.72934 3.73923 3.75532 3.76598 3.88594 3.91697 3.91869 3.93315 3.93497 3.94359 3.94898 3.95605 3.95976 5.00916 5.01119 5.01794 5.02160 5.03071 5.03584 5.04583 5.05018 5.07321 5.36211 5.39103 5.41470 5.43039 5.44448 5.46100 5.46799 5.50099 5.51694 5.59860 5.65707 5.67070 5.67816 5.69299 5.71328 5.73061 5.76464 5.78119 49.86453 49.91426 49.91645 49.92353 49.92521 49.93299 49.94015 49.94811 49.97804 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.758538 0.390216 0.373101 0.368269 0.324280 0.384293 -0.770807 0.400830 -0.800874 0.416364 0.352876 0.376215 -0.657559 0.331045 -0.718756 0.365122 -0.766815 0.407543 -0.739286 0.386543 0.367118 -0.778461 0.400394 0.357181 -0.775545 0.351191 0.414059 -0.00000 4.8046 -3.4966 -0.5037 5.9635 -30.7178 -80.9287 -57.3069 -5.6409 0.9119 -3.3592 25.6000 -24.6109 -0.9891 -5.6409 0.9119 -3.3592 103.9872 -28.1571 -28.5310 -13.8013 45.3525 6.7818 16.5921 -54.9160 16.7349 -11.0096 -522.6367 -973.8467 -604.6172 -75.5309 -20.4746 -43.4299 -34.0024 23.4540 -7.5957 -413.5945 -284.3648 -240.4908 -6.6339 -1.8504 20.3023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3291244 RMSD=2.067e-09 PG=C01 [X(H18O9)] 0 -1.42277913 -0.4586160165 1.9598267267 0 -1.8258384072 -0.3490710851 1.069525608 0 -1.0293064457 0.4164651323 2.1486597375 0 1.9417418811 -0.157391619 1.448911196 0 -1.5321621342 -1.4967083739 -3.3678112546 0 1.0214394966 -1.7532601776 -0.4099593696 0 1.7108844214 0.9997340329 -1.3963919825 0 1.5192792161 0.0341070777 -1.4983799933 0 -2.4125285856 0.0643083774 -0.5863107204 0 -2.1009468766 -0.5940522844 -1.2361393814 0 2.3029941999 1.2403004368 -2.1189968734 0 -1.810492193 0.8344898028 -0.6862245332 0 -1.472241437 -1.8340559216 -2.4642320803 0 -1.9035252536 -2.6985584287 -2.4860690051 0 2.2833561283 0.754239595 1.3512671328 0 2.2112362906 0.9257608883 0.3906941313 0 1.1129299393 -1.6473413041 -1.379945828 0 0.211408417 -1.755645556 -1.7411305937 0 -0.6691146631 2.2418816372 -0.6171635892 0 0.1618880975 1.8639029096 -0.9708889017 0 -0.5143383283 2.2845505541 0.3466908034 0 -0.0381563253 1.9812966892 2.1291564152 0 0.8621837353 1.6201964918 1.9447498943 0 0.0696569261 2.6503459989 2.8157750208 0 0.9303616925 -1.7081403658 1.4014444622 0 1.0574274064 -2.4971106771 1.9421182678 0 0.0438179386 -1.3413066569 1.6447323099 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4228,-.4586,1.9598;-1.8258,-.3491,1.0695;-1.0293,.4165,2.1487;1.9417,-.1574,1.4489;-1.5322,-1.4967,-3.3678;1.0214,-1.7533,-.41;1.7109,.9997,-1.3964;1.5193,.0341,-1.4984;-2.4125,.0643,-.5863;-2.1009,-.5941,-1.2361;2.303,1.2403,-2.119;-1.8105,.8345,-.6862;-1.4722,-1.8341,-2.4642;-1.9035,-2.6986,-2.4861;2.2834,.7542,1.3513;2.2112,.9258,.3907;1.1129,-1.6473,-1.3799;.2114,-1.7556,-1.7411;-.6691,2.2419,-.6172;.1619,1.8639,-.9709;-.5143,2.2846,.3467;-.0382,1.9813,2.1292;.8622,1.6202,1.9447;.0697,2.6503,2.8158;.9304,-1.7081,1.4014;1.0574,-2.4971,1.9421;.0438,-1.3413,1.6447; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF65 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 567 A 513 A 513 720 567 45 45 609.1161997930 27 27 27 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=141 Grimme-D3(BJ) -0.0258487365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983409 0.000000 0.977878 1.544357 0.000000 3.416398 3.791482 3.105815 0.000000 5.428934 4.592742 5.860422 6.087906 0.000000 3.642279 3.502515 3.931895 2.617089 3.916068 0.000000 4.817763 4.517569 4.518433 3.080257 4.542694 3.004557 0.000000 4.567021 4.234475 4.465690 2.983567 3.892231 2.151089 0.989722 0.000000 2.781343 1.804683 3.085025 4.811543 3.308861 3.889318 4.305089 4.036322 0.000000 3.269932 2.334907 3.691399 4.872730 2.383764 3.431564 4.134718 3.683665 0.976114 0.000000 5.779663 5.453443 5.476844 3.848898 4.874339 3.677580 0.964689 1.566613 5.095904 4.851699 0.000000 2.970527 2.117477 2.970112 4.429661 3.564107 3.846116 3.596072 3.519600 0.982655 1.558045 4.374733 0.000000 4.633204 3.849371 5.151680 5.457030 0.966359 3.231874 4.393511 3.656788 2.830992 1.855018 4.880908 3.224416 0.000000 5.001445 4.262438 5.652286 6.060336 1.536172 3.709345 5.284763 4.489831 3.391401 2.455656 5.774440 3.966173 0.966358 0.000000 3.946746 4.264054 3.423983 0.978420 6.472607 3.313896 2.817379 3.036922 5.126553 5.266372 3.504194 4.573555 5.946581 6.646573 0.000000 4.193417 4.287654 3.721685 1.538073 5.831617 3.038720 1.857283 2.200557 4.803732 4.852973 2.530989 4.164419 5.416198 6.192150 0.978428 0.000000 4.358551 4.040022 4.615141 3.302925 3.312222 0.980032 2.713822 1.733902 3.998557 3.385130 3.209505 3.897067 2.809564 3.380469 3.820604 3.310936 0.000000 4.248522 3.745479 4.624706 3.965455 2.398578 1.558260 3.155850 2.229948 3.395716 2.636532 3.673310 3.451045 1.834039 2.432481 4.489478 3.966602 0.977203 0.000000 3.808094 3.300904 3.333416 4.103870 4.721014 4.343048 2.795447 3.231080 2.789672 3.236633 3.477370 1.813357 4.546421 5.424438 3.847711 3.323307 4.345524 4.244861 0.000000 4.061325 3.607160 3.639451 3.620628 4.461922 3.759965 1.824070 2.338570 3.164500 3.351466 2.508260 2.242991 4.309913 5.232376 3.335324 2.633220 3.660689 3.700926 0.979058 0.000000 3.309446 3.029602 2.646134 3.634598 5.397352 4.385778 3.104949 3.550265 3.066446 3.648155 3.886829 2.202182 5.077577 5.897944 3.343369 3.045817 4.592282 4.605311 0.977134 1.539559 0.000000 2.810521 3.122377 1.852419 2.992778 6.674221 4.638617 4.056119 4.401837 4.084881 4.713040 4.906818 3.518908 6.141069 6.832346 2.738649 3.032519 5.177433 5.385735 2.829892 3.108710 1.869731 0.000000 3.089133 3.445213 2.251285 2.138018 6.608426 4.117065 3.502641 3.847414 4.421628 4.878637 4.328313 3.831783 6.067992 6.777385 1.766871 2.171928 4.668327 5.040390 3.048732 3.008448 2.211328 0.987427 0.000000 3.553260 3.954591 2.577399 3.640935 7.615814 5.541029 4.812536 5.249576 4.941965 5.626336 5.597142 4.369931 7.096886 7.785485 3.261973 3.666275 6.096114 6.340209 3.535208 3.868569 2.563442 0.964726 1.564606 0.000000 2.722200 3.090935 2.985394 1.852016 5.371641 1.814253 3.971107 3.433836 4.274068 4.169757 4.792800 4.282010 4.553220 4.911680 2.810058 3.098337 2.788039 3.224117 4.715483 4.356376 4.375071 3.883238 3.373078 4.662354 0.000000 3.210483 3.699826 3.589713 2.549422 5.991839 2.467160 4.878584 4.296207 4.999441 4.868088 5.657944 5.121788 5.123943 5.330728 3.524668 3.931188 3.429475 3.851213 5.655875 5.320342 5.280163 4.614263 4.121935 5.313688 0.964856 0.000000 1.740498 2.193401 2.120212 2.245466 5.256753 2.312403 4.184258 3.734689 3.603740 3.668491 5.092566 3.688620 4.407360 4.764221 3.081066 3.377856 3.222629 3.415235 4.296939 4.138693 3.891438 3.358732 3.087108 4.159964 0.989806 1.565799 0.000000 H18O9 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6486,1.628,-1.7183;.1029,1.8277,-1.1163;-1.4197,1.5698,-1.1197;-1.6679,-1.5139,-.8457;3.9451,.1844,.789;.9433,-1.5709,-1.0119;-.1016,-1.6124,1.8048;.5809,-1.748,1.101;1.3246,2.1111,.1814;2.0611,1.475,.1056;.0872,-2.2556,2.4985;.7509,1.7616,.8985;3.4359,.2371,-.0306;4.0903,.3721,-.7287;-2.2264,-1.5795,-.045;-1.5781,-1.6838,.6803;1.5751,-1.8485,-.316;2.2354,-1.1302,-.2605;-.5005,1.1431,2.0559;-.3312,.1788,2.0624;-1.3005,1.2358,1.5026;-2.6374,1.117,.2008;-2.6293,.1328,.1214;-3.561,1.3767,.3019;-.4006,-1.0537,-2.1154;-.4128,-1.2825,-3.0527;-.461,-.0669,-2.0669; 0.8165061 0.6242671 0.5765598 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= 513 RedAO= T EigKep= 1.34D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 560 560 560 560 560 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.336218114697 -688.352965767739 -0.016747653042 -688.353036495212 -0.000070727473 -688.353048907600 -0.000012412388 -688.353055578780 -0.000006671179 -688.353055636593 -0.000000057813 -688.353055644296 -0.000000007703 -688.353055644787 -0.000000000492 -688.353055645 8 6.859014420728e+02 -2.846179228883e+03 8.628244325036e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1123.100S Fri Sep 30 17:27:17 2022 -19.14498 -19.12706 -19.12689 -19.12636 -19.11538 -19.11434 -19.11290 -19.11259 -19.11059 -1.03307 -1.02465 -1.01548 -1.01489 -1.00622 -0.99928 -0.99663 -0.99341 -0.98585 -0.54567 -0.54039 -0.53811 -0.53649 -0.52950 -0.52352 -0.51991 -0.51884 -0.51727 -0.44362 -0.43356 -0.41624 -0.41021 -0.40406 -0.38638 -0.38549 -0.38457 -0.36570 -0.33952 -0.32744 -0.32707 -0.32614 -0.31847 -0.31793 -0.31743 -0.31569 -0.31049 0.00400 0.03206 0.04847 0.05071 0.07196 0.09237 0.09398 0.09887 0.10410 0.11598 0.12063 0.12680 0.13908 0.14158 0.14799 0.15222 0.15600 0.15894 0.17238 0.18184 0.19093 0.19342 0.20308 0.20683 0.21404 0.21788 0.22230 0.22534 0.23038 0.23762 0.24093 0.25141 0.25596 0.25750 0.26040 0.26899 0.27199 0.27657 0.27950 0.28755 0.29096 0.29384 0.29679 0.29792 0.30699 0.31877 0.37513 0.38939 0.43071 0.43822 0.44455 0.45736 0.46989 0.47375 0.48073 0.50163 0.50699 0.51488 0.51682 0.52257 0.52883 0.53858 0.54364 0.55194 0.55869 0.56408 0.57394 0.57741 0.58059 0.58452 0.60040 0.61994 0.63806 0.64913 0.65140 0.65795 0.66630 0.67788 0.68253 0.69488 0.70647 0.70984 0.71623 0.74410 0.75348 0.76245 0.77514 0.78571 0.81807 0.83122 0.83410 0.85087 0.85273 0.85369 0.85813 0.86380 0.86922 0.87987 0.88937 0.89578 0.90166 0.90664 0.91189 0.92261 0.92884 0.93654 0.94340 0.95559 0.96276 0.97143 0.98128 0.98326 0.99791 1.00312 1.00421 1.01229 1.02120 1.02359 1.02918 1.03337 1.04198 1.05500 1.05878 1.07049 1.07816 1.08855 1.09212 1.09638 1.10942 1.11026 1.12852 1.13477 1.14524 1.14803 1.15701 1.17678 1.19076 1.19498 1.20293 1.20855 1.22257 1.22608 1.23274 1.23665 1.25601 1.26856 1.27129 1.28865 1.29488 1.31941 1.33594 1.34775 1.34994 1.36777 1.38727 1.39653 1.40700 1.41727 1.42425 1.43852 1.45205 1.46628 1.47449 1.48729 1.50048 1.51271 1.52895 1.53511 1.54106 1.54683 1.55209 1.56044 1.56539 1.58669 1.59281 1.61426 1.62120 1.67858 1.71136 1.72598 1.73155 1.75557 1.75606 1.77120 1.79699 1.81675 1.83853 1.88308 1.91952 1.93444 2.01480 2.03905 2.06936 2.08930 2.10161 2.12084 2.15197 2.16654 2.21022 2.22170 2.23872 2.25073 2.26645 2.30039 2.33293 2.33869 2.35429 2.70680 2.71593 2.72223 2.73061 2.73208 2.75109 2.75988 2.76216 2.81182 2.82429 2.83148 2.86588 2.87200 2.88764 2.91493 2.97876 3.00186 3.03500 3.07777 3.10139 3.11884 3.16300 3.16469 3.17737 3.19342 3.21257 3.22112 3.23498 3.24236 3.27464 3.30126 3.31243 3.31909 3.33821 3.33972 3.35325 3.35735 3.37306 3.37879 3.39945 3.40782 3.41954 3.43364 3.43707 3.43994 3.45612 3.46352 3.46421 3.47114 3.49048 3.49600 3.50622 3.51074 3.52093 3.52493 3.53398 3.54883 3.55810 3.58728 3.60050 3.60519 3.61405 3.63396 3.70491 3.81992 3.83273 3.84053 3.91982 3.93494 3.97005 3.97752 3.98124 3.98901 4.03329 4.05227 4.05657 4.06112 4.10798 4.13315 4.13776 4.15702 4.15752 4.18270 4.18805 4.20227 4.20941 4.22540 4.24084 4.24832 4.25853 4.29180 4.33466 4.35709 4.36216 4.37609 4.37813 4.39363 4.41011 4.42965 4.56077 4.64179 4.64715 4.65832 4.69981 4.74227 4.75151 4.76594 4.77690 4.78819 4.84997 4.86022 4.86698 4.87886 4.89078 4.89886 4.90987 4.92832 5.01748 5.02935 5.04244 5.05394 5.06098 5.15164 5.15574 5.17328 5.18142 5.18845 5.19640 5.20865 5.21696 5.22357 5.22669 5.25085 5.26874 5.27220 5.28959 5.29289 5.29859 5.31623 5.32558 5.34062 5.34366 5.35692 5.37443 5.38130 5.38320 5.39526 5.39893 5.41272 5.42068 5.42682 5.43134 5.44701 5.45326 5.46296 5.47085 5.47769 5.48087 5.52147 5.53928 5.54684 5.56171 5.57151 5.57599 5.57919 5.59062 5.59398 5.60020 5.60317 5.60993 5.62388 5.64065 5.65090 5.66936 5.68943 5.70860 5.73372 5.74440 5.76286 5.76387 5.78625 5.81267 5.83424 5.87328 5.89405 5.91330 5.91733 5.94555 5.96322 6.94544 6.94863 6.96112 6.96440 6.98383 6.99033 7.00767 7.01088 7.01610 7.02943 7.03973 7.05942 7.07104 7.08198 7.11596 7.12059 7.13416 7.18804 14.36267 14.37107 14.37274 14.37432 14.37914 14.38564 14.39303 14.39489 14.40002 14.40324 14.40522 14.41534 14.41912 14.42255 14.42996 14.43205 14.44312 14.45087 14.45980 14.46342 14.47227 14.48567 14.48738 14.50438 14.51282 14.51852 14.52429 14.65016 14.66745 14.67620 14.67936 14.69126 14.69874 14.70107 14.70642 14.71249 15.05902 15.06275 15.06376 15.06772 15.07464 15.07728 15.08339 15.08836 15.09177 49.97933 50.03027 50.03318 50.03996 50.04011 50.06863 50.08168 50.09360 50.10387 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.845040 0.439545 0.390160 0.394140 0.289735 0.437943 -0.775289 0.476460 -0.893639 0.449440 0.314995 0.442500 -0.601058 0.293026 -0.797333 0.391551 -0.885126 0.453868 -0.807188 0.414707 0.384071 -0.748537 0.444815 0.319700 -0.773154 0.314650 0.475059 -0.00000 4.6961 -3.3724 -0.5051 5.8036 -30.7607 -79.4828 -56.6620 -5.4421 0.8817 -3.3233 24.8745 -23.8476 -1.0268 -5.4421 0.8817 -3.3233 101.0336 -26.9692 -27.9077 -13.5203 44.0763 6.4895 16.2245 -53.3376 16.2934 -10.9689 -529.1011 -961.2790 -597.8095 -72.8659 -20.6719 -42.3017 -33.2312 23.7688 -7.5313 -407.6721 -284.2938 -236.5623 -7.0250 -2.1812 20.0368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3530556 RMSD=7.099e-09 Dipole=0.5317517,-1.5776613,-1.5626038 Quadrupole=-15.0644359,3.282144,11.782292,8.4736844,5.0767768,8.0955142 PG=C01 [X(H18O9)] 0 -1.42277913 -0.4586160165 1.9598267267 0 -1.8258384072 -0.3490710851 1.069525608 0 -1.0293064457 0.4164651323 2.1486597375 0 1.9417418811 -0.157391619 1.448911196 0 -1.5321621342 -1.4967083739 -3.3678112546 0 1.0214394966 -1.7532601776 -0.4099593696 0 1.7108844214 0.9997340329 -1.3963919825 0 1.5192792161 0.0341070777 -1.4983799933 0 -2.4125285856 0.0643083774 -0.5863107204 0 -2.1009468766 -0.5940522844 -1.2361393814 0 2.3029941999 1.2403004368 -2.1189968734 0 -1.810492193 0.8344898028 -0.6862245332 0 -1.472241437 -1.8340559216 -2.4642320803 0 -1.9035252536 -2.6985584287 -2.4860690051 0 2.2833561283 0.754239595 1.3512671328 0 2.2112362906 0.9257608883 0.3906941313 0 1.1129299393 -1.6473413041 -1.379945828 0 0.211408417 -1.755645556 -1.7411305937 0 -0.6691146631 2.2418816372 -0.6171635892 0 0.1618880975 1.8639029096 -0.9708889017 0 -0.5143383283 2.2845505541 0.3466908034 0 -0.0381563253 1.9812966892 2.1291564152 0 0.8621837353 1.6201964918 1.9447498943 0 0.0696569261 2.6503459989 2.8157750208 0 0.9303616925 -1.7081403658 1.4014444622 0 1.0574274064 -2.4971106771 1.9421182678 0 0.0438179386 -1.3413066569 1.6447323099