Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF67 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:2.0868,-.0161,-1.3084;1.8364,-.7522,-.7154;1.3137,.0706,-1.8946;-1.1166,-.7703,1.7812;-.4285,-2.2934,-.8274;-.6074,.0381,-3.5741;.8039,1.5438,2.5842;1.5289,1.4153,3.2032;-1.4482,1.7057,-.7236;-.6586,1.8918,-.2046;1.2419,1.7715,1.7318;-1.1088,1.2087,-1.4965;-1.2476,-2.1604,-1.3409;-1.8228,-1.6818,-.7172;-.2838,-.9339,2.2634;.1102,-.0414,2.386;-.3901,.0505,-2.6367;-.7302,-.798,-2.2616;1.0605,-2.0487,.2637;.6077,-1.6508,1.0538;1.5598,-2.8022,.5928;-2.447,-.4556,.5772;-3.3644,-.3147,.8305;-2.155,.3771,.1377;2.0271,2.17,.2546;2.0331,1.37,-.3262;1.4837,2.8114,-.2131; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211446/Gau-40001.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211446/" 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 CONF67 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 5 6 7 7 7 9 9 9 11 12 13 13 14 15 15 17 19 19 22 22 25 25 2 3 26 19 17 15 22 13 19 17 8 11 16 10 12 24 25 17 14 18 22 16 20 18 20 21 23 24 26 27 0.9778 0.9741 1.6996 1.8005 1.8584 0.9762 1.8217 0.9759 1.8621 0.9623 0.962 0.985 1.7416 0.963 0.9796 1.7339 1.7197 1.7771 0.9741 1.7238 1.8891 0.9833 1.6648 0.9881 0.9938 0.962 0.9621 0.9859 0.9887 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 13 8 8 11 10 10 12 5 5 14 13 4 4 16 3 3 3 6 6 12 2 2 2 5 5 20 4 4 4 14 14 23 11 11 26 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 26 26 19 11 16 16 12 24 24 14 18 18 22 16 20 20 6 12 18 12 18 18 5 20 21 20 21 21 14 23 24 23 24 24 26 27 27 103.219 104.7951 104.4857 164.0671 104.6298 104.5859 106.8024 103.8413 102.3913 98.3027 103.041 97.8667 97.5214 162.3156 104.5522 99.7995 105.483 126.5929 96.1726 99.9801 122.8236 106.3178 100.186 96.9252 109.8968 121.7626 98.8661 120.8372 106.1509 95.7071 123.2031 102.9524 126.1992 98.3349 106.0304 108.6556 108.3156 104.9135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 15 7 9 7 13 15 9 1 1 1 15 7 9 7 13 15 9 1 2 3 4 11 12 16 18 20 24 26 2 3 4 11 12 16 18 20 24 26 19 17 22 25 17 15 17 19 22 25 19 17 22 25 17 15 17 19 22 25 7 4 1 5 14 1 2 9 2 4 7 4 1 5 14 1 2 9 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.3183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.5456 168.2702 180.4359 170.4815 179.5063 173.1964 174.6999 172.0086 180.617 169.1023 183.0726 177.9339 180.6448 188.1211 180.4357 187.364 183.4631 182.4577 178.515 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 26 26 26 3 3 3 26 26 26 2 2 3 3 8 8 11 11 8 8 16 16 10 10 10 24 24 24 10 10 10 12 12 12 5 5 5 14 14 14 4 4 4 16 16 16 16 16 16 20 20 20 19 19 13 13 13 5 18 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 13 13 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 15 15 15 15 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 19 19 19 14 14 22 22 22 6 12 18 6 12 18 5 20 21 5 20 21 11 27 11 27 4 20 4 20 26 27 26 27 3 6 18 3 6 18 4 14 23 4 14 23 3 6 12 3 6 12 2 5 21 2 5 21 14 23 24 14 23 24 14 18 2 20 21 22 22 4 23 24 -128.9373 89.5704 -11.1131 124.7271 -16.7651 -117.4486 7.9084 -92.7063 140.0932 114.8334 14.2187 -112.9818 -12.6352 -128.7847 95.7558 -20.3937 169.1758 -86.264 -80.258 24.3022 101.7376 -144.6624 -8.6752 104.9248 2.588 -140.4193 103.1533 -100.4504 116.5423 0.1149 -5.8836 -102.4348 126.2237 99.5359 2.9847 -128.3568 2.1508 136.1882 -94.7018 105.8486 -120.1141 8.9959 86.0812 -13.1094 -138.4722 -21.4115 -120.6021 114.0352 123.149 -95.6507 24.1475 16.495 157.6952 -82.5066 -46.3601 53.2906 -59.4304 52.0338 166.9323 44.8784 -55.0427 -51.6301 169.3339 52.3925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 610.2683664395 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= 2.50D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 58 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00174 0.00245 0.00349 0.00403 0.00490 0.00566 0.00584 0.00664 0.00818 0.00856 0.00932 0.01135 0.01334 0.01414 0.01431 0.01686 0.02097 0.02175 0.02374 0.02489 0.02944 0.03270 0.03486 0.03538 0.03690 0.04069 0.04403 0.04637 0.04892 0.04954 0.05235 0.05334 0.05495 0.05673 0.05796 0.06088 0.06154 0.06393 0.06477 0.06683 0.06764 0.07031 0.07205 0.07287 0.07403 0.07693 0.08120 0.08355 0.09138 0.09292 0.09849 0.11125 0.11625 0.13136 0.14214 0.19752 0.40658 0.44523 0.45113 0.47760 0.48532 0.48877 0.49429 0.49989 0.50636 0.50889 0.52697 0.53659 0.54822 0.54966 0.55183 0.55340 0.56151 0.59686 -9.74574713e-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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.85223 1.84810 3.27187 3.42770 3.50803 1.85125 3.44384 1.84910 3.51256 1.82290 1.82356 1.85899 3.41002 1.84980 1.84903 3.30856 3.33505 3.48436 1.84892 3.33856 3.50407 1.85528 3.26366 1.86608 1.87239 1.82305 1.82333 1.86844 1.87258 1.82414 1.81283 1.83193 1.76506 2.89917 1.83573 1.91689 1.73620 1.81249 1.84343 1.71644 1.80672 1.75512 1.71041 2.88612 1.83469 1.75162 1.85238 2.21388 1.56766 1.69804 2.24917 1.86341 1.76565 1.59607 1.90051 2.18498 1.69026 2.16635 1.85862 1.59722 2.12351 1.88668 2.20660 1.74574 1.85641 1.92097 2.03841 1.85072 3.11621 2.91036 3.01975 3.03316 2.95881 3.08133 2.96261 2.98954 2.99563 3.04305 2.98636 3.14711 3.06777 3.05382 3.29768 3.15400 3.30460 3.21339 3.20956 3.23547 -2.08322 1.71353 -0.04937 2.34574 -0.14070 -1.90360 -0.03184 -1.72129 2.31118 1.77884 0.08940 -2.16132 0.38103 2.65071 2.24492 -1.76858 -2.87606 -1.04606 -0.96424 0.86577 1.09483 -1.04275 -0.87807 -3.01565 0.16365 -2.29774 1.85589 -1.69032 2.13147 0.00192 -0.10924 -1.73107 2.24233 1.73924 0.11742 -2.19237 -0.10136 2.21031 -1.67066 1.72025 -2.25126 0.15095 1.26562 -0.33941 -2.57531 -0.62087 -2.22590 1.82139 2.25136 -1.67591 0.50300 0.35804 2.71395 -1.39033 -0.57852 1.18385 -1.11820 0.78809 2.79972 0.87342 -0.92344 -1.07999 2.89517 0.81680 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00004 0.00043 -0.00031 0.00004 -0.00063 0.00000 -0.00012 -0.00000 -0.00000 -0.00002 0.00010 0.00000 -0.00003 -0.00040 0.00016 0.00043 0.00003 -0.00025 -0.00020 -0.00002 0.00023 0.00002 -0.00002 -0.00000 -0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00014 0.00013 0.00005 0.00002 -0.00009 0.00011 0.00002 0.00006 -0.00000 -0.00012 0.00004 -0.00008 0.00006 0.00004 0.00005 0.00001 -0.00076 -0.00020 0.00011 0.00083 0.00000 -0.00002 0.00008 -0.00013 -0.00028 0.00004 0.00034 0.00000 0.00019 0.00029 0.00011 -0.00058 -0.00002 0.00002 -0.00010 -0.00003 0.00005 0.00018 0.00020 0.00001 -0.00015 -0.00014 -0.00018 0.00000 -0.00008 0.00004 0.00004 -0.00016 0.00010 -0.00015 -0.00016 0.00004 -0.00011 -0.00006 0.00013 -0.00011 0.00007 0.00041 0.00007 0.00010 0.00051 0.00017 0.00020 -0.00001 -0.00005 0.00032 0.00007 0.00003 0.00039 -0.00000 -0.00005 -0.00002 -0.00007 0.00018 0.00021 0.00019 0.00022 -0.00035 -0.00036 -0.00028 -0.00028 -0.00001 0.00066 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-0.00006 -0.00014 0.00010 -0.00024 0.00002 0.00012 -0.00029 0.00015 0.00009 -0.00013 -0.00006 -0.00005 -0.00012 -0.00005 -0.00003 -0.00002 0.00011 -0.00001 0.00002 0.00014 0.00003 -0.00012 -0.00033 -0.00012 -0.00032 -0.00004 -0.00006 -0.00001 -0.00003 -0.00003 0.00014 -0.00007 0.00010 -0.00017 0.00003 -0.00007 0.00003 0.00023 0.00013 0.00003 -0.00006 0.00001 -0.00005 -0.00014 -0.00006 0.00008 -0.00001 0.00011 0.00005 -0.00004 0.00008 0.00001 -0.00005 -0.00007 0.00003 -0.00003 -0.00005 0.00001 -0.00004 -0.00004 -0.00008 -0.00013 -0.00013 -0.00002 0.00002 -0.00005 0.00017 0.00003 0.00005 0.00006 -0.00008 -0.00014 -0.00026 -0.00001 0.00003 0.00017 0.00027 -0.00035 0.00004 -0.00046 0.00001 -0.00013 0.00000 -0.00001 -0.00001 -0.00008 0.00002 -0.00002 -0.00051 -0.00007 0.00038 0.00003 -0.00026 -0.00027 0.00000 0.00044 0.00003 -0.00004 0.00001 -0.00001 0.00007 -0.00002 0.00000 -0.00002 -0.00016 0.00019 0.00009 0.00008 -0.00008 0.00006 0.00002 -0.00014 -0.00016 -0.00015 0.00001 -0.00003 0.00007 0.00001 0.00002 0.00012 -0.00089 -0.00022 0.00020 0.00091 0.00003 -0.00003 0.00014 0.00010 -0.00039 -0.00010 0.00036 -0.00003 0.00027 0.00031 -0.00009 -0.00066 0.00002 0.00012 -0.00013 -0.00021 0.00007 0.00010 0.00017 -0.00007 0.00006 0.00012 -0.00028 -0.00012 -0.00012 0.00017 0.00003 -0.00025 0.00004 -0.00029 -0.00006 -0.00019 -0.00009 0.00006 -0.00016 0.00004 0.00016 0.00027 0.00000 0.00005 0.00039 0.00012 0.00016 -0.00003 0.00005 0.00031 0.00009 0.00017 0.00043 -0.00013 -0.00038 -0.00014 -0.00040 0.00014 0.00015 0.00018 0.00019 -0.00038 -0.00021 -0.00035 -0.00018 -0.00018 0.00069 0.00000 -0.00002 0.00085 0.00016 0.00017 -0.00015 0.00059 0.00013 -0.00019 0.00055 -0.00004 -0.00099 0.00018 -0.00020 -0.00115 0.00001 -0.00007 -0.00021 -0.00060 -0.00010 -0.00023 -0.00063 0.00009 -0.00043 0.00001 -0.00003 -0.00055 -0.00010 -0.00033 -0.00039 0.00049 0.00060 0.00064 -0.00034 -0.00032 0.00027 0.00001 0.00023 1.85222 1.84813 3.27204 3.42797 3.50768 1.85128 3.44338 1.84911 3.51243 1.82290 1.82356 1.85898 3.40994 1.84982 1.84901 3.30805 3.33497 3.48474 1.84895 3.33830 3.50380 1.85528 3.26411 1.86610 1.87236 1.82306 1.82332 1.86851 1.87256 1.82414 1.81281 1.83176 1.76525 2.89926 1.83581 1.91682 1.73625 1.81251 1.84328 1.71628 1.80657 1.75514 1.71038 2.88620 1.83470 1.75164 1.85250 2.21298 1.56743 1.69824 2.25008 1.86344 1.76563 1.59621 1.90061 2.18459 1.69016 2.16670 1.85858 1.59750 2.12383 1.88659 2.20594 1.74576 1.85653 1.92083 2.03820 1.85079 3.11632 2.91053 3.01968 3.03321 2.95893 3.08104 2.96248 2.98941 2.99580 3.04308 2.98610 3.14715 3.06747 3.05376 3.29749 3.15391 3.30466 3.21323 3.20959 3.23563 -2.08294 1.71353 -0.04932 2.34613 -0.14058 -1.90344 -0.03187 -1.72123 2.31149 1.77893 0.08957 -2.16090 0.38090 2.65033 2.24478 -1.76898 -2.87592 -1.04590 -0.96406 0.86596 1.09445 -1.04296 -0.87842 -3.01583 0.16347 -2.29705 1.85589 -1.69034 2.13232 0.00208 -0.10908 -1.73122 2.24292 1.73937 0.11723 -2.19182 -0.10140 2.20932 -1.67049 1.72004 -2.25241 0.15096 1.26554 -0.33962 -2.57591 -0.62097 -2.22613 1.82076 2.25144 -1.67634 0.50301 0.35800 2.71340 -1.39043 -0.57885 1.18346 -1.11771 0.78869 2.80036 0.87307 -0.92376 -1.07972 2.89517 0.81703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001422 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.873603e-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 5 6 7 7 7 9 9 9 11 12 13 13 14 15 15 17 19 19 22 22 25 25 2 3 26 19 17 15 22 13 19 17 8 11 16 10 12 24 25 17 14 18 22 16 20 18 20 21 23 24 26 27 0.9802 0.978 1.7314 1.8139 1.8564 0.9796 1.8224 0.9785 1.8588 0.9646 0.965 0.9837 1.8045 0.9789 0.9785 1.7508 1.7648 1.8438 0.9784 1.7667 1.8543 0.9818 1.7271 0.9875 0.9908 0.9647 0.9649 0.9887 0.9909 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 13 8 8 11 10 10 12 5 5 14 13 4 4 16 3 3 3 6 6 12 2 2 2 5 5 20 4 4 4 14 14 23 11 11 26 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 26 26 19 11 16 16 12 24 24 14 18 18 22 16 20 20 6 12 18 12 18 18 5 20 21 20 21 21 14 23 24 23 24 24 26 27 27 103.8678 104.9616 101.1308 166.1102 105.1796 109.8298 99.4767 103.8479 105.6205 98.3447 103.5173 100.5611 97.9991 165.3627 105.12 100.3602 106.1337 126.8459 89.82 97.2906 128.868 106.7657 101.1644 91.4479 108.8912 125.1902 96.8446 124.1226 106.4909 91.5142 121.6683 108.0985 126.4291 100.0235 106.3647 110.0632 116.7924 106.0384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 1 15 7 9 7 13 15 9 1 1 1 15 7 9 7 13 15 9 2 3 4 11 12 16 18 20 24 26 2 3 4 11 12 16 18 20 24 19 17 22 25 17 15 17 19 22 25 19 17 22 25 17 15 17 19 22 7 4 1 5 14 1 2 9 2 4 7 4 1 5 14 1 2 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.7513 173.0188 173.7871 169.5273 176.547 169.7448 171.2878 171.6371 174.354 171.1056 180.3161 175.77 174.9712 188.9434 180.7111 189.3399 184.1138 183.8941 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 2 2 2 26 26 26 3 3 3 26 26 26 2 2 3 3 8 8 11 11 8 8 16 16 10 10 10 24 24 24 10 10 10 12 12 12 5 5 5 14 14 14 4 4 4 16 16 16 16 16 16 20 20 20 19 19 13 13 13 5 18 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 13 13 14 14 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 15 15 15 15 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 19 19 19 14 14 22 22 6 12 18 6 12 18 5 20 21 5 20 21 11 27 11 27 4 20 4 20 26 27 26 27 3 6 18 3 6 18 4 14 23 4 14 23 3 6 12 3 6 12 2 5 21 2 5 21 14 23 24 14 23 24 14 18 2 20 21 22 22 4 23 -119.3595 98.1781 -2.8286 134.4009 -8.0615 -109.0683 -1.8244 -98.6224 132.4208 101.9201 5.1222 -123.8346 21.8314 151.8746 128.6245 -101.3322 -164.7863 -59.9346 -55.247 49.6047 62.7291 -59.7452 -50.3096 -172.7838 9.3764 -131.6511 106.3345 -96.8483 122.1243 0.1099 -6.2592 -99.1828 128.4761 99.651 6.7274 -125.6136 -5.8077 126.6416 -95.722 98.563 -128.9877 8.6487 72.5145 -19.4468 -147.5544 -35.5734 -127.5347 104.3577 128.9932 -96.0227 28.8195 20.5139 155.498 -79.6598 -33.147 67.8297 -64.0681 45.1542 160.4122 50.043 -52.9092 -61.8787 165.8809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0260311018 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:2.0868,-.0161,-1.3084;1.8364,-.7522,-.7154;1.3137,.0706,-1.8946;-1.1166,-.7703,1.7812;-.4285,-2.2934,-.8274;-.6074,.0381,-3.5741;.8039,1.5438,2.5841;1.5289,1.4153,3.2032;-1.4482,1.7057,-.7236;-.6586,1.8918,-.2046;1.2419,1.7715,1.7318;-1.1088,1.2087,-1.4965;-1.2477,-2.1604,-1.3409;-1.8228,-1.6818,-.7172;-.2838,-.9339,2.2634;.1102,-.0414,2.386;-.3901,.0505,-2.6367;-.7302,-.798,-2.2616;1.0605,-2.0487,.2637;.6077,-1.6508,1.0538;1.5598,-2.8022,.5928;-2.4471,-.4556,.5772;-3.3644,-.3147,.8305;-2.155,.3771,.1377;2.0271,2.17,.2546;2.0331,1.37,-.3262;1.4837,2.8114,-.2131; 0.000000 0.977782 0.000000 0.974125 1.529899 0.000000 4.514021 3.867029 4.486119 0.000000 3.427014 2.741871 3.124551 3.098103 0.000000 3.520645 3.842944 2.551877 5.439819 3.607235 0.000000 4.385322 4.150272 4.742337 3.112551 5.280304 6.494800 0.000000 4.765947 4.488633 5.276566 3.714518 5.816485 7.238193 0.961980 0.000000 3.975247 4.102358 3.416533 3.537572 4.128368 3.407773 4.004893 4.936297 0.000000 3.520793 3.671063 3.172255 3.352613 4.237603 3.846087 3.168139 4.077416 0.963022 0.000000 3.626594 3.565285 4.006155 3.467790 5.085589 5.880190 0.984984 1.540858 3.642745 2.715863 0.000000 3.427398 3.623354 2.705909 3.828787 3.629747 2.436776 4.519093 5.393237 0.979595 1.529180 4.032879 0.000000 3.964528 3.447541 3.441527 3.420131 0.975908 3.198429 5.773720 6.414323 3.920176 4.249547 5.576642 3.375482 0.000000 4.290567 3.775427 3.780814 2.751691 1.526509 3.549161 5.310653 6.016280 3.408148 3.793283 5.226395 3.077634 0.974077 0.000000 4.383977 3.660772 4.566140 0.976173 3.379620 5.926620 2.724869 3.112532 4.152743 3.770428 3.151089 4.405419 3.927352 3.436842 0.000000 4.190011 3.619937 4.448007 1.549878 3.960775 6.003625 1.741622 2.191459 3.892343 3.322578 2.235001 4.257018 4.497091 4.007178 0.983288 0.000000 2.811357 3.048363 1.858445 4.551856 2.961252 0.962310 5.559918 6.296764 2.742114 3.062325 4.970794 1.777055 2.702282 2.955977 4.999075 5.048378 0.000000 3.074992 2.996689 2.250910 4.061319 2.093883 1.560976 5.596301 6.313948 3.024769 3.386962 5.141839 2.180656 1.723791 2.088027 4.548943 4.783181 0.988079 0.000000 2.767010 1.800513 3.035453 2.945694 1.862120 4.676003 4.284449 4.567192 4.622097 4.324659 4.096623 4.291212 2.813322 3.067609 2.654878 3.071916 3.863043 3.338881 0.000000 3.231061 2.333957 3.486349 2.068275 2.241768 5.074012 3.547647 3.856069 4.318749 3.967014 3.545965 4.198399 3.071909 3.007458 1.664825 2.147674 4.184429 3.675459 0.993781 0.000000 3.413890 2.447603 3.808005 3.564343 2.495868 5.488801 4.839904 4.960060 5.576938 5.252762 4.724114 5.251067 3.468894 3.796546 3.111281 3.597116 4.729661 4.172399 0.961978 1.563604 0.000000 4.929942 4.484032 4.530979 1.821734 3.069962 4.567354 4.312103 5.119050 2.713142 3.052913 4.461099 2.976745 2.832628 1.889084 2.784199 3.159571 3.849184 3.335150 3.865097 3.314663 4.643462 0.000000 5.863450 5.443326 5.427672 2.482724 3.909403 5.208260 4.889183 5.706787 3.188962 3.641676 5.136400 3.581032 3.549983 2.577026 3.453536 3.816691 4.582768 4.090686 4.786220 4.196746 5.521996 0.962098 0.000000 4.498737 4.234876 4.031882 2.257372 3.323247 4.035755 4.012597 4.903665 1.733945 2.156532 4.002985 2.111096 3.073859 2.253994 3.120668 3.218822 3.304394 3.027795 4.029873 3.547389 4.910719 0.985857 1.556083 0.000000 2.688059 3.084872 3.088010 4.567132 5.207973 5.113151 2.704651 3.084117 3.640026 2.738831 1.719724 3.718068 5.658780 5.531949 4.359976 3.620439 4.323727 4.768958 4.328066 4.153526 5.005573 5.197680 5.964390 4.551669 0.000000 1.699636 2.166467 2.160085 4.352318 4.441987 4.392589 3.164075 3.565486 3.519939 2.744554 2.241127 3.356634 4.925070 4.932970 4.169114 3.611866 3.598781 4.010207 3.602972 3.614004 4.298326 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0.6462442 0.5850483 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= 2.65D-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 5.69421061e-01 8.44761077e-02 -5.85838426e-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 0.002784651 0.000799801 -0.000402891 -0.000839906 -0.002583249 0.001665593 -0.002712003 0.000259466 -0.002290651 -0.002618642 0.000098157 -0.001543188 0.003129826 -0.000387485 0.001529110 -0.000307868 0.000429306 -0.002704968 -0.002564035 0.000046885 0.000776959 0.002137906 0.000167062 0.002851994 -0.002198583 0.001134188 0.000396857 0.002614251 0.001581752 0.002463561 0.001040435 0.000802043 -0.002085958 0.001335989 -0.001415803 -0.002409747 -0.000807699 -0.001395386 -0.002074665 -0.002167795 0.001484140 0.002432920 0.000132671 -0.001455059 0.001836587 0.000335748 0.001388171 0.000702724 0.001133317 0.001670426 0.000649559 -0.000502170 -0.001361463 -0.000094188 -0.000276253 0.000371887 -0.002422224 0.000043652 -0.000347334 0.000651976 0.001699601 -0.002271850 0.000652609 0.001246207 -0.002569473 -0.000265322 -0.002759207 0.000006292 0.001015814 -0.000051851 0.001304348 -0.000525270 0.000959473 0.000227747 0.002019593 0.000562477 -0.001208060 -0.001278823 -0.001350192 0.003223491 -0.001547964 0.003223491 0.001607013 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330709254514 -688.330709959969 -0.000000705455 -688.330709962035 -0.000000002066 -688.330709967469 -0.000000005434 -688.330709967799 -0.000000000330 -688.330709967800 -0.000000000001 -688.330709968 6 6.859674718491e+02 -2.851439516307e+03 8.651734914517e+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) PT26721.100S Fri Sep 30 05:36:03 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 -0.747809 0.386928 0.362279 0.384601 0.360551 0.351491 -0.759794 0.315324 -0.678039 0.305303 0.428884 0.397828 -0.700243 0.362200 -0.799317 0.431105 -0.781437 0.408560 -0.787596 0.431711 0.340930 -0.777199 0.347903 0.415434 -0.749390 0.450014 0.299774 -0.00000 -19.12910 -19.12806 -19.12758 -19.12653 -19.12218 -19.11547 -19.11535 -19.11527 -19.11215 -1.02835 -1.02043 -1.01714 -1.01643 -1.00917 -1.00138 -0.99969 -0.99427 -0.98977 -0.54286 -0.53859 -0.53829 -0.53731 -0.53169 -0.52515 -0.52243 -0.52137 -0.51986 -0.44435 -0.42765 -0.41720 -0.40870 -0.40625 -0.38869 -0.38697 -0.38609 -0.36478 -0.32802 -0.32743 -0.32624 -0.32563 -0.32247 -0.31912 -0.31785 -0.31678 -0.31504 0.00502 0.04077 0.04827 0.05092 0.07235 0.09137 0.09473 0.10129 0.10490 0.11577 0.12395 0.13185 0.14041 0.14167 0.15137 0.15562 0.15728 0.16950 0.17165 0.18174 0.19661 0.20285 0.20773 0.20970 0.21231 0.21800 0.22859 0.23206 0.23711 0.24200 0.24870 0.25703 0.26108 0.26318 0.26788 0.27267 0.27668 0.28296 0.28682 0.29141 0.29455 0.29896 0.30010 0.30442 0.32442 0.33968 0.36921 0.43447 0.44553 0.45867 0.45889 0.47298 0.48677 0.49297 0.51611 0.52804 0.53245 0.54621 0.56249 0.56647 0.57688 0.58474 0.59331 0.60386 0.60581 0.62194 0.62622 0.63800 0.65133 0.66622 0.67422 0.67673 0.93785 0.94182 0.95034 0.96725 0.97369 0.98728 1.00064 1.00406 1.00690 1.02005 1.02949 1.03673 1.04313 1.04666 1.06229 1.06995 1.07505 1.07976 1.08252 1.09021 1.09636 1.11514 1.11899 1.12379 1.13021 1.14365 1.17105 1.22078 1.23516 1.24438 1.27160 1.28964 1.29680 1.29959 1.30845 1.31434 1.32177 1.33802 1.35451 1.35719 1.37917 1.39129 1.39849 1.42099 1.43038 1.44507 1.46313 1.47736 1.49068 1.49484 1.49903 1.53997 1.54591 1.56271 1.57310 1.59249 1.60025 1.62453 1.64190 1.65184 1.68691 1.69078 1.71019 1.71909 1.75773 1.76004 1.78493 1.79235 1.79925 1.81957 1.83408 1.84490 2.02506 2.04114 2.05068 2.05280 2.05843 2.18630 2.20878 2.24451 2.27688 2.30648 2.34529 2.35051 2.35792 2.37043 2.39999 2.41945 2.42872 2.46341 2.52647 2.54745 2.55372 2.57634 2.60200 2.67755 2.68354 2.69053 2.71331 2.72912 2.73878 2.76366 2.77419 2.79706 2.82133 2.83962 2.85214 2.86858 3.06438 3.07549 3.08709 3.09185 3.09717 3.10270 3.10929 3.11324 3.11800 3.13079 3.14428 3.16045 3.16136 3.16710 3.17007 3.18407 3.19082 3.20963 3.29510 3.30287 3.30422 3.32259 3.33090 3.34600 3.35825 3.37015 3.39862 3.67514 3.69764 3.70342 3.71134 3.72018 3.73728 3.75017 3.75071 3.76655 3.89962 3.91599 3.91955 3.92815 3.93427 3.93748 3.94247 3.95104 3.96076 5.00393 5.01043 5.01878 5.02307 5.02870 5.03720 5.04635 5.06573 5.07328 5.37235 5.38615 5.42181 5.43545 5.44047 5.46453 5.47891 5.48729 5.50526 5.65090 5.66506 5.67128 5.67648 5.67850 5.69268 5.71327 5.75185 5.76221 49.87948 49.91299 49.92123 49.92315 49.92518 49.93070 49.93641 49.95245 49.97682 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 -0.733616 0.387093 0.367524 0.380207 0.364152 0.359529 -0.744442 0.317246 -0.738330 0.377507 0.417467 0.373589 -0.715607 0.366824 -0.774503 0.410371 -0.778576 0.399356 -0.770975 0.401908 0.352239 -0.773317 0.349837 0.410611 -0.758002 0.412937 0.338968 -0.00000 7.93499331e-02 8.20720854e-01 8.14681532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2017 2.0861 2.0707 2.9462 -58.3604 -61.6442 -58.5698 -0.9841 -9.4000 0.1368 1.1644 -2.1194 0.9550 -0.9841 -9.4000 0.1368 21.2983 42.1091 -16.0570 -11.8565 52.6817 36.3263 -4.1416 -55.5210 18.2480 6.3808 -1066.7486 -809.6279 -592.2074 104.4761 -114.7477 -67.3645 -7.2063 -26.7718 -1.5113 -349.5325 -311.3161 -234.6711 12.9106 -13.8696 -19.2877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.33071 4.387E-9 1.317E-5 5.0137971,-2.668113,-2.3456841,1.0933373,5.3296324,-1.665849 C01 [X(H18O9)] 0.9449375 0.2988914 -0.6011174 0.000008336 0.000006269 -0.000003026 0.000003619 -0.000022598 0.000016397 -0.000003459 -0.000008007 -0.000017653 0.000008755 0.000010082 0.000008532 0.000003645 0.000003292 0.000009558 0.000023776 -0.000017144 -0.000007803 0.000013197 0.000004753 -0.000003010 -0.000007643 0.000007747 0.000007962 -0.000022367 0.000021227 -0.000027564 0.000012777 -0.000006551 0.000021526 -0.000019300 0.000005010 -0.000017950 0.000011347 -0.000024072 -0.000003065 -0.000006805 0.000002297 0.000011360 -0.000008562 -0.000007647 -0.000000863 -0.000005514 -0.000000723 0.000010686 -0.000004648 0.000025029 0.000000728 -0.000015971 0.000005152 0.000009393 0.000001264 -0.000007984 -0.000003331 -0.000001351 0.000030523 -0.000010386 -0.000015690 -0.000026295 -0.000005646 0.000011200 -0.000003105 0.000018194 -0.000026995 0.000004243 -0.000008291 -0.000002473 -0.000019435 -0.000004217 0.000037532 0.000021386 -0.000006215 -0.000004431 -0.000003101 -0.000000562 0.000005552 0.000003116 0.000002147 0.000004210 -0.000003462 0.000003101 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:1.9535,.0339,-1.2606;1.7614,-.7413,-.6924;1.2253,.0321,-1.9135;-1.0798,-.707,1.7532;-.3727,-2.2764,-.7591;-.5306,-.1659,-3.7578;1.0017,1.4078,2.8722;1.8883,1.2239,3.2059;-1.3641,1.7939,-.9331;-.5266,2.0345,-.4873;1.1336,1.7196,1.9486;-1.0768,1.2468,-1.6917;-1.2122,-2.1455,-1.2445;-1.7447,-1.5946,-.636;-.3167,-.9788,2.3041;.1383,-.142,2.542;-.3985,-.0539,-2.8089;-.7373,-.8739,-2.3754;1.1342,-2.1119,.3167;.6724,-1.7405,1.1107;1.6598,-2.8579,.6295;-2.3611,-.2883,.5267;-3.2786,-.1371,.7842;-2.07,.5236,.0434;1.1669,2.1578,.2393;1.5345,1.4095,-.2963;1.6845,2.9367,-.0002; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF67 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:1.9535,.0339,-1.2606;1.7614,-.7413,-.6924;1.2253,.0321,-1.9135;-1.0798,-.707,1.7532;-.3727,-2.2764,-.7591;-.5306,-.1659,-3.7578;1.0017,1.4078,2.8722;1.8883,1.2239,3.2059;-1.3641,1.7939,-.9331;-.5266,2.0345,-.4873;1.1336,1.7196,1.9486;-1.0768,1.2468,-1.6917;-1.2122,-2.1455,-1.2445;-1.7447,-1.5946,-.636;-.3167,-.9788,2.3041;.1383,-.142,2.542;-.3985,-.0539,-2.8089;-.7373,-.8739,-2.3754;1.1342,-2.1119,.3167;.6724,-1.7405,1.1107;1.6598,-2.8579,.6295;-2.3611,-.2883,.5267;-3.2786,-.1371,.7842;-2.07,.5236,.0434;1.1669,2.1578,.2393;1.5345,1.4095,-.2963;1.6845,2.9367,-.0002; Optimization 9Agua-solo CONF67 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/CONF67/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 5 6 7 7 7 9 9 9 11 12 13 13 14 15 15 17 19 19 22 22 25 25 2 3 26 19 17 15 22 13 19 17 8 11 16 10 12 24 25 17 14 18 22 16 20 18 20 21 23 24 26 27 0.9802 0.978 1.7314 1.8139 1.8564 0.9796 1.8224 0.9785 1.8588 0.9646 0.965 0.9837 1.8045 0.9789 0.9785 1.7508 1.7648 1.8438 0.9784 1.7667 1.8543 0.9818 1.7271 0.9875 0.9908 0.9647 0.9649 0.9887 0.9909 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 13 8 8 11 10 10 12 5 5 14 13 4 4 16 3 3 3 6 6 12 2 2 2 5 5 20 4 4 4 14 14 23 11 11 26 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 26 26 19 11 16 16 12 24 24 14 18 18 22 16 20 20 6 12 18 12 18 18 5 20 21 20 21 21 14 23 24 23 24 24 26 27 27 103.8678 104.9616 101.1308 166.1102 105.1796 109.8298 99.4767 103.8479 105.6205 98.3447 103.5173 100.5611 97.9991 165.3627 105.12 100.3602 106.1337 126.8459 89.82 97.2906 128.868 106.7657 101.1644 91.4479 108.8912 125.1902 96.8446 124.1226 106.4909 91.5142 121.6683 108.0985 126.4291 100.0235 106.3647 110.0632 116.7924 106.0384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 15 7 9 7 13 15 9 1 1 1 15 7 9 7 13 15 9 1 2 3 4 11 12 16 18 20 24 26 2 3 4 11 12 16 18 20 24 26 19 17 22 25 17 15 17 19 22 25 19 17 22 25 17 15 17 19 22 25 7 4 1 5 14 1 2 9 2 4 7 4 1 5 14 1 2 9 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.7513 173.0188 173.7871 169.5273 176.547 169.7448 171.2878 171.6371 174.354 171.1056 180.3161 175.77 174.9712 188.9434 180.7111 189.3399 184.1138 183.8941 185.3785 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 26 26 26 3 3 3 26 26 26 2 2 3 3 8 8 11 11 8 8 16 16 10 10 10 24 24 24 10 10 10 12 12 12 5 5 5 14 14 14 4 4 4 16 16 16 16 16 16 20 20 20 19 19 13 13 13 5 18 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 13 13 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 15 15 15 15 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 19 19 19 14 14 22 22 22 6 12 18 6 12 18 5 20 21 5 20 21 11 27 11 27 4 20 4 20 26 27 26 27 3 6 18 3 6 18 4 14 23 4 14 23 3 6 12 3 6 12 2 5 21 2 5 21 14 23 24 14 23 24 14 18 2 20 21 22 22 4 23 24 -119.3595 98.1781 -2.8286 134.4009 -8.0615 -109.0683 -1.8244 -98.6224 132.4208 101.9201 5.1222 -123.8346 21.8314 151.8746 128.6245 -101.3322 -164.7863 -59.9346 -55.247 49.6047 62.7291 -59.7452 -50.3096 -172.7838 9.3764 -131.6511 106.3345 -96.8483 122.1243 0.1099 -6.2592 -99.1828 128.4761 99.651 6.7274 -125.6136 -5.8077 126.6416 -95.722 98.563 -128.9877 8.6487 72.5145 -19.4468 -147.5544 -35.5734 -127.5347 104.3577 128.9932 -96.0227 28.8195 20.5139 155.498 -79.6598 -33.147 67.8297 -64.0681 45.1542 160.4122 50.043 -52.9092 -61.8787 165.8809 46.7993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00031 0.00061 0.00090 0.00112 0.00134 0.00157 0.00205 0.00208 0.00265 0.00339 0.00387 0.00428 0.00471 0.00516 0.00552 0.00590 0.00629 0.00694 0.00750 0.00799 0.00856 0.00874 0.00916 0.01002 0.01020 0.01061 0.01109 0.01155 0.01220 0.01289 0.01291 0.01363 0.01364 0.01423 0.01459 0.01505 0.01647 0.01704 0.01740 0.01757 0.01934 0.01987 0.02043 0.02081 0.02954 0.03388 0.03742 0.04297 0.04476 0.05032 0.05146 0.05715 0.06216 0.06550 0.06977 0.15201 0.35476 0.39456 0.42130 0.42726 0.43114 0.43886 0.44171 0.44714 0.45372 0.46040 0.46191 0.47155 0.49183 0.52713 0.52716 0.52731 0.52818 0.52868 Angle between quadratic step and forces= 65.82 degrees. 1 2 3 0.00108057 0.00000261 0.00000000 0.00000335 0.00000146 0.00000146 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.85223 1.84810 3.27187 3.42770 3.50803 1.85125 3.44384 1.84910 3.51256 1.82290 1.82356 1.85899 3.41002 1.84980 1.84903 3.30856 3.33505 3.48436 1.84892 3.33856 3.50407 1.85528 3.26366 1.86608 1.87239 1.82305 1.82333 1.86844 1.87258 1.82414 1.81283 1.83193 1.76506 2.89917 1.83573 1.91689 1.73620 1.81249 1.84343 1.71644 1.80672 1.75512 1.71041 2.88612 1.83469 1.75162 1.85238 2.21388 1.56766 1.69804 2.24917 1.86341 1.76565 1.59607 1.90051 2.18498 1.69026 2.16635 1.85862 1.59722 2.12351 1.88668 2.20660 1.74574 1.85641 1.92097 2.03841 1.85072 3.11621 2.91036 3.01975 3.03316 2.95881 3.08133 2.96261 2.98954 2.99563 3.04305 2.98636 3.14711 3.06777 3.05382 3.29768 3.15400 3.30460 3.21339 3.20956 3.23547 -2.08322 1.71353 -0.04937 2.34574 -0.14070 -1.90360 -0.03184 -1.72129 2.31118 1.77884 0.08940 -2.16132 0.38103 2.65071 2.24492 -1.76858 -2.87606 -1.04606 -0.96424 0.86577 1.09483 -1.04275 -0.87807 -3.01565 0.16365 -2.29774 1.85589 -1.69032 2.13147 0.00192 -0.10924 -1.73107 2.24233 1.73924 0.11742 -2.19237 -0.10136 2.21031 -1.67066 1.72025 -2.25126 0.15095 1.26562 -0.33941 -2.57531 -0.62087 -2.22590 1.82139 2.25136 -1.67591 0.50300 0.35804 2.71395 -1.39033 -0.57852 1.18385 -1.11820 0.78809 2.79972 0.87342 -0.92344 -1.07999 2.89517 0.81680 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00006 0.00013 0.00016 -0.00061 -0.00103 -0.00007 0.00108 -0.00003 0.00047 0.00001 -0.00001 0.00007 -0.00049 0.00005 -0.00004 0.00030 -0.00095 0.00035 0.00006 0.00033 -0.00115 0.00005 0.00090 -0.00002 -0.00007 0.00003 -0.00001 0.00004 0.00001 -0.00000 -0.00008 -0.00085 0.00016 -0.00003 0.00013 0.00064 -0.00066 0.00003 -0.00109 -0.00053 0.00001 -0.00036 -0.00034 0.00024 -0.00013 -0.00034 0.00021 -0.00535 -0.00015 0.00017 0.00446 0.00005 0.00084 0.00033 0.00105 -0.00132 -0.00057 0.00091 -0.00013 0.00030 0.00142 0.00009 -0.00272 0.00075 0.00024 0.00111 -0.00144 0.00003 -0.00013 0.00062 -0.00058 0.00081 -0.00000 -0.00011 -0.00013 0.00008 0.00004 -0.00022 -0.00043 0.00001 -0.00009 0.00031 -0.00035 0.00031 0.00065 -0.00077 0.00041 0.00024 0.00187 0.00022 -0.00061 0.00265 0.00100 0.00018 0.00058 0.00110 0.00130 0.00046 0.00098 0.00118 -0.00113 -0.00197 -0.00140 -0.00224 -0.00061 -0.00101 -0.00057 -0.00097 0.00101 0.00119 0.00038 0.00056 -0.00129 0.00327 -0.00114 -0.00007 0.00449 0.00007 0.00071 0.00020 0.00301 0.00038 -0.00013 0.00267 0.00015 -0.00602 0.00028 0.00003 -0.00614 0.00016 -0.00024 -0.00058 -0.00150 -0.00003 -0.00037 -0.00129 0.00043 -0.00212 -0.00041 0.00047 -0.00208 -0.00037 0.00029 -0.00016 -0.00004 0.00103 0.00082 -0.00106 -0.00060 0.00012 -0.00030 0.00033 0.00006 0.00013 0.00016 -0.00061 -0.00103 -0.00007 0.00108 -0.00003 0.00047 0.00001 -0.00001 0.00007 -0.00049 0.00005 -0.00004 0.00030 -0.00095 0.00035 0.00006 0.00033 -0.00115 0.00005 0.00090 -0.00002 -0.00007 0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00008 -0.00085 0.00016 -0.00003 0.00013 0.00064 -0.00066 0.00003 -0.00110 -0.00052 0.00001 -0.00036 -0.00034 0.00024 -0.00013 -0.00034 0.00021 -0.00534 -0.00015 0.00017 0.00446 0.00004 0.00083 0.00033 0.00105 -0.00132 -0.00057 0.00091 -0.00013 0.00030 0.00142 0.00009 -0.00272 0.00075 0.00024 0.00111 -0.00144 0.00003 -0.00013 0.00062 -0.00058 0.00081 -0.00000 -0.00011 -0.00013 0.00008 0.00004 -0.00022 -0.00043 0.00001 -0.00009 0.00031 -0.00035 0.00031 0.00065 -0.00077 0.00041 0.00024 0.00187 0.00022 -0.00060 0.00265 0.00100 0.00018 0.00058 0.00110 0.00130 0.00046 0.00098 0.00118 -0.00113 -0.00197 -0.00140 -0.00224 -0.00061 -0.00101 -0.00057 -0.00097 0.00101 0.00119 0.00038 0.00056 -0.00129 0.00328 -0.00115 -0.00008 0.00450 0.00007 0.00071 0.00020 0.00301 0.00038 -0.00013 0.00267 0.00015 -0.00602 0.00028 0.00003 -0.00614 0.00016 -0.00024 -0.00058 -0.00150 -0.00003 -0.00037 -0.00129 0.00043 -0.00212 -0.00041 0.00047 -0.00208 -0.00037 0.00029 -0.00017 -0.00004 0.00103 0.00082 -0.00106 -0.00060 0.00012 -0.00030 0.00033 1.85229 1.84822 3.27202 3.42709 3.50700 1.85117 3.44491 1.84907 3.51303 1.82291 1.82355 1.85906 3.40953 1.84985 1.84899 3.30886 3.33410 3.48470 1.84898 3.33890 3.50292 1.85533 3.26456 1.86606 1.87232 1.82309 1.82331 1.86847 1.87259 1.82414 1.81276 1.83108 1.76523 2.89914 1.83586 1.91754 1.73554 1.81252 1.84233 1.71591 1.80673 1.75476 1.71007 2.88636 1.83456 1.75128 1.85259 2.20854 1.56751 1.69821 2.25363 1.86345 1.76648 1.59640 1.90156 2.18367 1.68969 2.16726 1.85849 1.59752 2.12493 1.88677 2.20389 1.74649 1.85665 1.92208 2.03698 1.85075 3.11609 2.91098 3.01917 3.03396 2.95880 3.08121 2.96248 2.98962 2.99567 3.04283 2.98593 3.14712 3.06767 3.05413 3.29733 3.15432 3.30526 3.21262 3.20997 3.23571 -2.08135 1.71375 -0.04997 2.34839 -0.13970 -1.90342 -0.03126 -1.72019 2.31247 1.77931 0.09038 -2.16015 0.37990 2.64874 2.24352 -1.77082 -2.87667 -1.04706 -0.96481 0.86479 1.09584 -1.04156 -0.87769 -3.01508 0.16236 -2.29446 1.85474 -1.69040 2.13597 0.00199 -0.10853 -1.73087 2.24534 1.73962 0.11728 -2.18970 -0.10121 2.20429 -1.67039 1.72028 -2.25740 0.15111 1.26538 -0.33999 -2.57681 -0.62090 -2.22627 1.82009 2.25178 -1.67803 0.50259 0.35850 2.71187 -1.39069 -0.57824 1.18369 -1.11824 0.78912 2.80054 0.87235 -0.92404 -1.07987 2.89487 0.81713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.006470 0.001081 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.591217e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.9839814826 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) -0.0260493580 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980156 0.000000 0.977970 1.541633 0.000000 4.339609 3.748911 4.393639 0.000000 3.316658 2.629730 3.035752 3.045362 0.000000 3.528010 3.870591 2.554271 5.564660 3.670391 0.000000 4.457925 4.231081 4.984452 3.171298 5.352409 6.984367 0.000000 4.622720 4.367468 5.297865 3.827321 5.751986 7.501715 0.964988 0.000000 3.769787 4.031672 3.281802 3.681236 4.192892 3.537556 4.497407 5.294762 0.000000 3.278913 3.603127 3.018760 3.583525 4.322234 3.941871 3.743584 4.486430 0.978872 0.000000 3.716513 3.664041 4.215605 3.290300 5.056565 6.236009 0.983735 1.547926 3.814254 2.964589 0.000000 3.292338 3.606482 2.612348 3.960380 3.711904 2.561751 5.017517 5.725287 0.978464 1.540800 4.285027 0.000000 3.843343 3.334477 3.336317 3.327557 0.978501 3.271109 5.871447 6.385262 3.954547 4.303000 5.535124 3.424256 0.000000 4.088826 3.608887 3.619286 2.634021 1.536977 3.641557 5.372555 5.991890 3.422688 3.830981 5.094014 3.103850 0.978408 0.000000 4.345853 3.654337 4.603040 0.979637 3.327183 6.119960 2.785076 3.244567 4.389150 4.112918 3.084076 4.636570 3.841320 3.326074 0.000000 4.217260 3.668095 4.589451 1.557341 3.964085 6.335293 1.804507 2.317080 4.252247 3.788922 2.192836 4.618419 4.491699 3.969333 0.981772 0.000000 2.817231 3.101186 1.856370 4.658617 3.023532 0.964636 6.030870 6.560441 2.804476 3.125344 5.303404 1.843842 2.735666 2.984479 5.196610 5.378449 0.000000 3.050815 3.015610 2.210542 4.146101 2.170794 1.566908 5.980602 6.515026 3.096812 3.473995 5.378092 2.253879 1.766691 2.135312 4.699564 5.048107 0.987486 0.000000 2.786288 1.813859 3.094936 2.989785 1.858765 4.812480 4.351599 4.477054 4.801940 4.538432 4.164601 4.494737 2.818459 3.076207 2.709067 3.134383 4.043927 3.504608 0.000000 3.226890 2.331439 3.548776 2.133293 2.208106 5.256399 3.622537 3.828288 4.562542 4.271084 3.589891 4.453918 3.043494 2.985772 1.727056 2.211093 4.399410 3.858955 0.990828 0.000000 3.467164 2.497526 3.873990 3.659800 2.529332 5.594082 4.864013 4.832295 5.764121 5.473886 4.792771 5.452105 3.502543 3.845531 3.200305 3.653563 4.890964 4.325729 0.964718 1.566874 0.000000 4.681212 4.322797 4.349687 1.822401 3.091831 4.660818 4.436898 5.246119 2.731414 3.128764 4.273928 2.987892 2.811820 1.854275 2.795581 3.213989 3.877225 3.376682 3.947965 3.413499 4.772929 0.000000 5.620039 5.286503 5.252760 2.469492 3.924582 5.308707 5.006703 5.866297 3.216061 3.729091 4.926545 3.590722 3.524092 2.548363 3.433834 3.842543 4.605635 4.121170 4.857039 4.276426 5.640414 0.964862 0.000000 4.257720 4.101337 3.863918 2.327714 3.371143 4.158630 4.268370 5.114646 1.750813 2.224068 3.914492 2.126023 3.085187 2.248143 3.231417 3.400399 3.355970 3.095083 4.157772 3.712958 5.068459 0.988736 1.564012 0.000000 2.716506 3.102684 3.025961 3.942943 4.798934 4.925286 2.742596 3.192639 2.813085 1.846938 1.764831 3.097322 5.136173 4.829539 4.037706 3.413151 4.078462 4.433354 4.270558 4.025040 5.054968 4.302686 5.032520 3.631335 0.000000 1.731398 2.198795 2.146608 3.938876 4.175871 4.327641 3.213006 3.524930 2.992526 2.162194 2.301401 2.965205 4.591447 4.460189 3.986682 3.523179 3.491561 3.833798 3.596766 3.556120 4.368540 4.328471 5.169659 3.727246 0.990925 0.000000 3.176005 3.743366 3.508230 4.898135 5.655443 5.352763 3.324789 3.640591 3.386778 2.437175 2.362673 3.652622 5.980544 5.718010 4.964421 4.281531 4.601191 5.101706 5.088352 4.912679 5.828740 5.200434 5.890256 4.463230 0.965292 1.562774 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:.3753,1.2459,1.9563;.2424,.2768,2.0191;1.1894,1.3367,1.4221;-.8943,-1.7283,-.9375;1.6108,-1.6024,.7896;3.4575,1.5255,.2625;-3.367,.1079,-.1821;-3.8917,.0653,.6267;.5812,1.533,-1.7969;-.1818,1.7713,-1.2319;-2.7342,.8475,-.0398;1.3395,1.5331,-1.1785;2.2696,-1.5163,.0713;1.7238,-1.5156,-.7407;-1.5305,-1.985,-.2381;-2.2052,-1.2719,-.2315;2.5532,1.2029,.1697;2.6036,.217,.1443;.1029,-1.5258,1.8738;-.56,-1.7405,1.1694;-.069,-2.1309,2.6052;.4473,-1.1839,-2.0442;.486,-1.4609,-2.9677;.4593,-.1953,-2.0492;-1.4382,2.0378,.0954;-.8243,1.7897,.8326;-1.702,2.951,.2639; 0.8082994 0.6462442 0.5850483 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= 2.65D-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 -688.330709967794 -688.330709968 1 6.859674696168e+02 -2.851439500460e+03 8.651734778373e+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= 3.89D+01 1.31D+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= 1.22D+00 1.35D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.20D-02 1.22D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.62D-05 5.29D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.26D-08 1.97D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.73D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.18D-14 2.70D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 3.39D-17 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.387 0.466 99.633 -0.038 -0.316 97.722 93.771 0.726 92.096 -0.590 -0.444 91.190 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4322S Fri Sep 30 05:45:08 2022 -19.12910 -19.12806 -19.12758 -19.12653 -19.12218 -19.11547 -19.11535 -19.11527 -19.11215 -1.02835 -1.02043 -1.01714 -1.01643 -1.00917 -1.00138 -0.99969 -0.99427 -0.98977 -0.54286 -0.53859 -0.53829 -0.53731 -0.53169 -0.52515 -0.52243 -0.52137 -0.51986 -0.44435 -0.42765 -0.41720 -0.40870 -0.40625 -0.38869 -0.38697 -0.38609 -0.36478 -0.32802 -0.32743 -0.32624 -0.32563 -0.32247 -0.31912 -0.31785 -0.31678 -0.31504 0.00502 0.04077 0.04827 0.05092 0.07235 0.09137 0.09473 0.10129 0.10490 0.11577 0.12395 0.13185 0.14041 0.14167 0.15137 0.15562 0.15728 0.16950 0.17165 0.18174 0.19661 0.20285 0.20773 0.20970 0.21231 0.21800 0.22859 0.23206 0.23711 0.24200 0.24870 0.25703 0.26108 0.26318 0.26788 0.27267 0.27668 0.28296 0.28682 0.29141 0.29455 0.29896 0.30010 0.30442 0.32442 0.33968 0.36921 0.43447 0.44553 0.45867 0.45889 0.47298 0.48677 0.49297 0.51611 0.52804 0.53245 0.54621 0.56249 0.56647 0.57688 0.58474 0.59331 0.60386 0.60581 0.62194 0.62622 0.63800 0.65133 0.66622 0.67422 0.67673 0.93785 0.94182 0.95034 0.96725 0.97369 0.98728 1.00064 1.00406 1.00690 1.02005 1.02949 1.03673 1.04313 1.04666 1.06229 1.06995 1.07505 1.07976 1.08252 1.09021 1.09636 1.11514 1.11899 1.12379 1.13021 1.14365 1.17105 1.22078 1.23516 1.24438 1.27160 1.28964 1.29680 1.29959 1.30845 1.31434 1.32177 1.33802 1.35451 1.35719 1.37917 1.39129 1.39849 1.42099 1.43038 1.44507 1.46313 1.47736 1.49068 1.49484 1.49903 1.53997 1.54591 1.56271 1.57310 1.59249 1.60025 1.62453 1.64190 1.65184 1.68691 1.69078 1.71019 1.71909 1.75773 1.76004 1.78493 1.79235 1.79925 1.81957 1.83408 1.84490 2.02506 2.04114 2.05068 2.05280 2.05843 2.18630 2.20878 2.24451 2.27688 2.30648 2.34529 2.35051 2.35792 2.37043 2.39999 2.41945 2.42872 2.46341 2.52647 2.54745 2.55372 2.57634 2.60200 2.67755 2.68354 2.69053 2.71331 2.72912 2.73878 2.76366 2.77419 2.79706 2.82133 2.83962 2.85214 2.86858 3.06438 3.07549 3.08709 3.09185 3.09717 3.10270 3.10929 3.11324 3.11800 3.13079 3.14428 3.16045 3.16136 3.16710 3.17007 3.18407 3.19082 3.20963 3.29510 3.30287 3.30422 3.32259 3.33090 3.34600 3.35825 3.37015 3.39862 3.67514 3.69764 3.70342 3.71134 3.72018 3.73728 3.75017 3.75071 3.76655 3.89962 3.91599 3.91955 3.92815 3.93427 3.93748 3.94247 3.95104 3.96076 5.00393 5.01043 5.01878 5.02307 5.02870 5.03720 5.04635 5.06573 5.07328 5.37235 5.38615 5.42181 5.43545 5.44047 5.46453 5.47891 5.48729 5.50526 5.65090 5.66506 5.67128 5.67648 5.67850 5.69268 5.71327 5.75185 5.76221 49.87948 49.91300 49.92123 49.92315 49.92518 49.93070 49.93641 49.95245 49.97682 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 -0.733616 0.387093 0.367524 0.380207 0.364152 0.359529 -0.744442 0.317246 -0.738330 0.377507 0.417467 0.373589 -0.715607 0.366824 -0.774503 0.410371 -0.778576 0.399356 -0.770975 0.401908 0.352239 -0.773317 0.349837 0.410611 -0.758002 0.412937 0.338968 -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 0.021002 -0.009729 0.012766 0.015369 0.016076 -0.019690 -0.016828 -0.012868 -0.006097 -0.00000 7.93499106e-02 8.20720874e-01 8.14681396e-01 1.01386524e+02 4.65718735e-01 9.96334437e+01 -3.79841130e-02 -3.15556694e-01 9.77222716e+01 -11.7079 -5.8738 0.0004 0.0008 0.0014 5.6603 32.4807 52.3292 58.5250 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 32.3851 52.3056 58.4435 64.3550 67.2774 71.1889 77.2280 104.9233 164.0477 169.8564 172.5225 187.4197 188.6581 198.7236 199.6116 211.3875 221.9614 233.8342 239.5471 243.1960 250.2226 257.6029 262.3655 268.0978 275.1962 295.4325 391.4950 407.1566 431.6088 456.0099 467.6403 506.9196 540.8205 555.7050 598.2699 610.2537 629.6435 648.6690 659.6039 704.8316 715.0548 724.8527 747.5545 781.1986 828.8825 866.9453 885.7336 896.3997 1596.1830 1599.8001 1600.4710 1606.6544 1621.5601 1642.3142 1652.6955 1656.7738 1662.1326 3248.8245 3260.6189 3302.0447 3330.7098 3406.9599 3468.7580 3496.4421 3507.3730 3519.7990 3535.9096 3541.4705 3556.7284 3561.4663 3829.2269 3831.1090 3831.2152 3835.6809 3836.3415 5.6960 6.0455 6.3730 6.5091 6.4766 6.8118 6.7634 7.7581 2.3501 3.5037 3.0881 5.0990 3.5721 5.7850 4.6565 5.4177 4.3951 3.2443 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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:1.9535,.0339,-1.2606;1.7614,-.7413,-.6924;1.2253,.0321,-1.9135;-1.0798,-.707,1.7532;-.3727,-2.2764,-.7591;-.5306,-.1659,-3.7578;1.0017,1.4078,2.8722;1.8883,1.2239,3.2059;-1.3641,1.7939,-.9331;-.5266,2.0345,-.4873;1.1336,1.7196,1.9486;-1.0768,1.2468,-1.6917;-1.2122,-2.1455,-1.2445;-1.7447,-1.5946,-.636;-.3167,-.9788,2.3041;.1383,-.142,2.542;-.3985,-.0539,-2.8089;-.7373,-.8739,-2.3754;1.1342,-2.1119,.3167;.6724,-1.7405,1.1107;1.6598,-2.8579,.6295;-2.3611,-.2883,.5267;-3.2786,-.1371,.7842;-2.07,.5236,.0434;1.1669,2.1578,.2393;1.5345,1.4095,-.2963;1.6845,2.9367,-.0002; 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:1.9535,.0339,-1.2606;1.7614,-.7413,-.6924;1.2253,.0321,-1.9135;-1.0798,-.707,1.7532;-.3727,-2.2764,-.7591;-.5306,-.1659,-3.7578;1.0017,1.4078,2.8722;1.8883,1.2239,3.2059;-1.3641,1.7939,-.9331;-.5266,2.0345,-.4873;1.1336,1.7196,1.9486;-1.0768,1.2468,-1.6917;-1.2122,-2.1455,-1.2445;-1.7447,-1.5946,-.636;-.3167,-.9788,2.3041;.1383,-.142,2.542;-.3985,-.0539,-2.8089;-.7373,-.8739,-2.3754;1.1342,-2.1119,.3167;.6724,-1.7405,1.1107;1.6598,-2.8579,.6295;-2.3611,-.2883,.5267;-3.2786,-.1371,.7842;-2.07,.5236,.0434;1.1669,2.1578,.2393;1.5345,1.4095,-.2963;1.6845,2.9367,-.0002; 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 CONF67 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 45 611.9839814826 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) -0.0260493580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980156 0.000000 0.977970 1.541633 0.000000 4.339609 3.748911 4.393639 0.000000 3.316658 2.629730 3.035752 3.045362 0.000000 3.528010 3.870591 2.554271 5.564660 3.670391 0.000000 4.457925 4.231081 4.984452 3.171298 5.352409 6.984367 0.000000 4.622720 4.367468 5.297865 3.827321 5.751986 7.501715 0.964988 0.000000 3.769787 4.031672 3.281802 3.681236 4.192892 3.537556 4.497407 5.294762 0.000000 3.278913 3.603127 3.018760 3.583525 4.322234 3.941871 3.743584 4.486430 0.978872 0.000000 3.716513 3.664041 4.215605 3.290300 5.056565 6.236009 0.983735 1.547926 3.814254 2.964589 0.000000 3.292338 3.606482 2.612348 3.960380 3.711904 2.561751 5.017517 5.725287 0.978464 1.540800 4.285027 0.000000 3.843343 3.334477 3.336317 3.327557 0.978501 3.271109 5.871447 6.385262 3.954547 4.303000 5.535124 3.424256 0.000000 4.088826 3.608887 3.619286 2.634021 1.536977 3.641557 5.372555 5.991890 3.422688 3.830981 5.094014 3.103850 0.978408 0.000000 4.345853 3.654337 4.603040 0.979637 3.327183 6.119960 2.785076 3.244567 4.389150 4.112918 3.084076 4.636570 3.841320 3.326074 0.000000 4.217260 3.668095 4.589451 1.557341 3.964085 6.335293 1.804507 2.317080 4.252247 3.788922 2.192836 4.618419 4.491699 3.969333 0.981772 0.000000 2.817231 3.101186 1.856370 4.658617 3.023532 0.964636 6.030870 6.560441 2.804476 3.125344 5.303404 1.843842 2.735666 2.984479 5.196610 5.378449 0.000000 3.050815 3.015610 2.210542 4.146101 2.170794 1.566908 5.980602 6.515026 3.096812 3.473995 5.378092 2.253879 1.766691 2.135312 4.699564 5.048107 0.987486 0.000000 2.786288 1.813859 3.094936 2.989785 1.858765 4.812480 4.351599 4.477054 4.801940 4.538432 4.164601 4.494737 2.818459 3.076207 2.709067 3.134383 4.043927 3.504608 0.000000 3.226890 2.331439 3.548776 2.133293 2.208106 5.256399 3.622537 3.828288 4.562542 4.271084 3.589891 4.453918 3.043494 2.985772 1.727056 2.211093 4.399410 3.858955 0.990828 0.000000 3.467164 2.497526 3.873990 3.659800 2.529332 5.594082 4.864013 4.832295 5.764121 5.473886 4.792771 5.452105 3.502543 3.845531 3.200305 3.653563 4.890964 4.325729 0.964718 1.566874 0.000000 4.681212 4.322797 4.349687 1.822401 3.091831 4.660818 4.436898 5.246119 2.731414 3.128764 4.273928 2.987892 2.811820 1.854275 2.795581 3.213989 3.877225 3.376682 3.947965 3.413499 4.772929 0.000000 5.620039 5.286503 5.252760 2.469492 3.924582 5.308707 5.006703 5.866297 3.216061 3.729091 4.926545 3.590722 3.524092 2.548363 3.433834 3.842543 4.605635 4.121170 4.857039 4.276426 5.640414 0.964862 0.000000 4.257720 4.101337 3.863918 2.327714 3.371143 4.158630 4.268370 5.114646 1.750813 2.224068 3.914492 2.126023 3.085187 2.248143 3.231417 3.400399 3.355970 3.095083 4.157772 3.712958 5.068459 0.988736 1.564012 0.000000 2.716506 3.102684 3.025961 3.942943 4.798934 4.925286 2.742596 3.192639 2.813085 1.846938 1.764831 3.097322 5.136173 4.829539 4.037706 3.413151 4.078462 4.433354 4.270558 4.025040 5.054968 4.302686 5.032520 3.631335 0.000000 1.731398 2.198795 2.146608 3.938876 4.175871 4.327641 3.213006 3.524930 2.992526 2.162194 2.301401 2.965205 4.591447 4.460189 3.986682 3.523179 3.491561 3.833798 3.596766 3.556120 4.368540 4.328471 5.169659 3.727246 0.990925 0.000000 3.176005 3.743366 3.508230 4.898135 5.655443 5.352763 3.324789 3.640591 3.386778 2.437175 2.362673 3.652622 5.980544 5.718010 4.964421 4.281531 4.601191 5.101706 5.088352 4.912679 5.828740 5.200434 5.890256 4.463230 0.965292 1.562774 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:.3753,1.2459,1.9563;.2424,.2768,2.0191;1.1894,1.3367,1.4221;-.8943,-1.7283,-.9375;1.6108,-1.6024,.7896;3.4575,1.5255,.2625;-3.367,.1079,-.1821;-3.8917,.0653,.6267;.5812,1.533,-1.7969;-.1818,1.7713,-1.2319;-2.7342,.8475,-.0398;1.3395,1.5331,-1.1785;2.2696,-1.5163,.0713;1.7238,-1.5156,-.7407;-1.5305,-1.985,-.2381;-2.2052,-1.2719,-.2315;2.5532,1.2029,.1697;2.6036,.217,.1443;.1029,-1.5258,1.8738;-.56,-1.7405,1.1694;-.069,-2.1309,2.6052;.4473,-1.1839,-2.0442;.486,-1.4609,-2.9677;.4593,-.1953,-2.0492;-1.4382,2.0378,.0954;-.8243,1.7897,.8326;-1.702,2.951,.2639; 0.8082994 0.6462442 0.5850483 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= 2.65D-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 -688.330709967797 -688.330709968 1 6.859674728813e+02 -2.851439501254e+03 8.651734753673e+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. PT77.400S Fri Sep 30 05:45:19 2022 -19.12910 -19.12806 -19.12758 -19.12653 -19.12218 -19.11547 -19.11535 -19.11527 -19.11215 -1.02835 -1.02043 -1.01714 -1.01643 -1.00917 -1.00138 -0.99969 -0.99427 -0.98977 -0.54286 -0.53859 -0.53829 -0.53731 -0.53169 -0.52515 -0.52243 -0.52137 -0.51986 -0.44435 -0.42765 -0.41720 -0.40870 -0.40625 -0.38869 -0.38697 -0.38609 -0.36478 -0.32802 -0.32743 -0.32624 -0.32563 -0.32247 -0.31912 -0.31785 -0.31678 -0.31504 0.00502 0.04077 0.04827 0.05092 0.07235 0.09137 0.09473 0.10129 0.10490 0.11577 0.12395 0.13185 0.14041 0.14167 0.15137 0.15562 0.15728 0.16950 0.17165 0.18174 0.19661 0.20285 0.20773 0.20970 0.21231 0.21800 0.22859 0.23206 0.23711 0.24200 0.24870 0.25703 0.26108 0.26318 0.26788 0.27267 0.27668 0.28296 0.28682 0.29141 0.29455 0.29896 0.30010 0.30442 0.32442 0.33968 0.36921 0.43447 0.44553 0.45867 0.45889 0.47298 0.48677 0.49297 0.51611 0.52804 0.53245 0.54621 0.56249 0.56647 0.57688 0.58474 0.59331 0.60386 0.60581 0.62194 0.62622 0.63800 0.65133 0.66622 0.67422 0.67673 0.93785 0.94182 0.95034 0.96725 0.97369 0.98728 1.00064 1.00406 1.00690 1.02005 1.02949 1.03673 1.04313 1.04666 1.06229 1.06995 1.07505 1.07976 1.08252 1.09021 1.09636 1.11514 1.11899 1.12379 1.13021 1.14365 1.17105 1.22078 1.23516 1.24438 1.27160 1.28964 1.29680 1.29959 1.30845 1.31434 1.32177 1.33802 1.35451 1.35719 1.37917 1.39129 1.39849 1.42099 1.43038 1.44507 1.46313 1.47736 1.49068 1.49484 1.49903 1.53997 1.54591 1.56271 1.57310 1.59249 1.60025 1.62453 1.64190 1.65184 1.68691 1.69078 1.71019 1.71909 1.75773 1.76004 1.78493 1.79235 1.79925 1.81957 1.83408 1.84490 2.02506 2.04114 2.05068 2.05280 2.05843 2.18630 2.20878 2.24451 2.27688 2.30648 2.34529 2.35051 2.35792 2.37043 2.39999 2.41945 2.42872 2.46341 2.52647 2.54745 2.55372 2.57634 2.60200 2.67755 2.68354 2.69053 2.71331 2.72912 2.73878 2.76366 2.77419 2.79706 2.82133 2.83962 2.85214 2.86858 3.06438 3.07549 3.08709 3.09185 3.09717 3.10270 3.10929 3.11324 3.11800 3.13079 3.14428 3.16045 3.16136 3.16710 3.17007 3.18407 3.19082 3.20963 3.29510 3.30287 3.30422 3.32259 3.33090 3.34600 3.35825 3.37015 3.39862 3.67514 3.69764 3.70342 3.71134 3.72018 3.73728 3.75017 3.75071 3.76655 3.89962 3.91599 3.91955 3.92815 3.93427 3.93748 3.94247 3.95104 3.96076 5.00393 5.01043 5.01878 5.02307 5.02870 5.03720 5.04635 5.06573 5.07328 5.37235 5.38615 5.42181 5.43545 5.44047 5.46453 5.47891 5.48729 5.50526 5.65090 5.66506 5.67128 5.67648 5.67850 5.69268 5.71327 5.75185 5.76221 49.87948 49.91299 49.92123 49.92315 49.92518 49.93070 49.93641 49.95245 49.97682 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 -0.733616 0.387093 0.367524 0.380207 0.364152 0.359529 -0.744442 0.317246 -0.738330 0.377507 0.417467 0.373589 -0.715607 0.366824 -0.774503 0.410371 -0.778576 0.399356 -0.770975 0.401908 0.352239 -0.773317 0.349838 0.410611 -0.758002 0.412937 0.338968 -0.00000 0.2017 2.0861 2.0707 2.9462 -58.3604 -61.6442 -58.5698 -0.9841 -9.4000 0.1368 1.1644 -2.1194 0.9550 -0.9841 -9.4000 0.1368 21.2983 42.1091 -16.0570 -11.8565 52.6817 36.3263 -4.1416 -55.5210 18.2480 6.3808 -1066.7486 -809.6278 -592.2074 104.4761 -114.7477 -67.3645 -7.2063 -26.7718 -1.5113 -349.5325 -311.3161 -234.6711 12.9106 -13.8696 -19.2877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.33071 RMSD=6.683e-10 Dipole=0.9449375,0.2988914,-0.6011174 Quadrupole=5.0137971,-2.6681129,-2.3456843,1.0933374,5.3296327,-1.665849 PG=C01 [X(H18O9)] 0 1.9534689993 0.0338910297 -1.2605668156 0 1.761412792 -0.7413449629 -0.6923856459 0 1.2253451349 0.0321294462 -1.9134508321 0 -1.0797949608 -0.7070303732 1.7531600878 0 -0.3727424955 -2.2764063389 -0.7590827406 0 -0.5306088613 -0.1658656511 -3.7578271532 0 1.0016879113 1.4077579565 2.8721924949 0 1.8882833545 1.2239023505 3.2058815954 0 -1.3641413601 1.7938741561 -0.9331243951 0 -0.5265959299 2.0345272838 -0.4872610223 0 1.13362165 1.7196289605 1.9485770595 0 -1.0768014235 1.2467583324 -1.6917359008 0 -1.2121953074 -2.1454654927 -1.2445073798 0 -1.7447048568 -1.5945905421 -0.6360239696 0 -0.3167358242 -0.9788103982 2.3041271404 0 0.1383166196 -0.1420208443 2.5420063349 0 -0.3985247527 -0.0539070259 -2.8088581656 0 -0.7373428146 -0.873934999 -2.3754018848 0 1.1341535135 -2.1119159943 0.3166568125 0 0.6723877518 -1.7405184446 1.1107458006 0 1.6597793446 -2.8579145424 0.6295213732 0 -2.3610933206 -0.288310171 0.5267453902 0 -3.2785937503 -0.1371040888 0.7842124319 0 -2.0699717923 0.5236055148 0.0433826757 0 1.1669322852 2.1578165459 0.2393344777 0 1.5344789074 1.4095485239 -0.2963306038 0 1.6844520362 2.9366588754 -0.0001786196 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:1.9535,.0339,-1.2606;1.7614,-.7413,-.6924;1.2253,.0321,-1.9135;-1.0798,-.707,1.7532;-.3727,-2.2764,-.7591;-.5306,-.1659,-3.7578;1.0017,1.4078,2.8722;1.8883,1.2239,3.2059;-1.3641,1.7939,-.9331;-.5266,2.0345,-.4873;1.1336,1.7196,1.9486;-1.0768,1.2468,-1.6917;-1.2122,-2.1455,-1.2445;-1.7447,-1.5946,-.636;-.3167,-.9788,2.3041;.1383,-.142,2.542;-.3985,-.0539,-2.8089;-.7373,-.8739,-2.3754;1.1342,-2.1119,.3167;.6724,-1.7405,1.1107;1.6598,-2.8579,.6295;-2.3611,-.2883,.5267;-3.2786,-.1371,.7842;-2.07,.5236,.0434;1.1669,2.1578,.2393;1.5345,1.4095,-.2963;1.6845,2.9367,-.0002; 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 CONF67 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 45 611.9839814826 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) -0.0260493580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980156 0.000000 0.977970 1.541633 0.000000 4.339609 3.748911 4.393639 0.000000 3.316658 2.629730 3.035752 3.045362 0.000000 3.528010 3.870591 2.554271 5.564660 3.670391 0.000000 4.457925 4.231081 4.984452 3.171298 5.352409 6.984367 0.000000 4.622720 4.367468 5.297865 3.827321 5.751986 7.501715 0.964988 0.000000 3.769787 4.031672 3.281802 3.681236 4.192892 3.537556 4.497407 5.294762 0.000000 3.278913 3.603127 3.018760 3.583525 4.322234 3.941871 3.743584 4.486430 0.978872 0.000000 3.716513 3.664041 4.215605 3.290300 5.056565 6.236009 0.983735 1.547926 3.814254 2.964589 0.000000 3.292338 3.606482 2.612348 3.960380 3.711904 2.561751 5.017517 5.725287 0.978464 1.540800 4.285027 0.000000 3.843343 3.334477 3.336317 3.327557 0.978501 3.271109 5.871447 6.385262 3.954547 4.303000 5.535124 3.424256 0.000000 4.088826 3.608887 3.619286 2.634021 1.536977 3.641557 5.372555 5.991890 3.422688 3.830981 5.094014 3.103850 0.978408 0.000000 4.345853 3.654337 4.603040 0.979637 3.327183 6.119960 2.785076 3.244567 4.389150 4.112918 3.084076 4.636570 3.841320 3.326074 0.000000 4.217260 3.668095 4.589451 1.557341 3.964085 6.335293 1.804507 2.317080 4.252247 3.788922 2.192836 4.618419 4.491699 3.969333 0.981772 0.000000 2.817231 3.101186 1.856370 4.658617 3.023532 0.964636 6.030870 6.560441 2.804476 3.125344 5.303404 1.843842 2.735666 2.984479 5.196610 5.378449 0.000000 3.050815 3.015610 2.210542 4.146101 2.170794 1.566908 5.980602 6.515026 3.096812 3.473995 5.378092 2.253879 1.766691 2.135312 4.699564 5.048107 0.987486 0.000000 2.786288 1.813859 3.094936 2.989785 1.858765 4.812480 4.351599 4.477054 4.801940 4.538432 4.164601 4.494737 2.818459 3.076207 2.709067 3.134383 4.043927 3.504608 0.000000 3.226890 2.331439 3.548776 2.133293 2.208106 5.256399 3.622537 3.828288 4.562542 4.271084 3.589891 4.453918 3.043494 2.985772 1.727056 2.211093 4.399410 3.858955 0.990828 0.000000 3.467164 2.497526 3.873990 3.659800 2.529332 5.594082 4.864013 4.832295 5.764121 5.473886 4.792771 5.452105 3.502543 3.845531 3.200305 3.653563 4.890964 4.325729 0.964718 1.566874 0.000000 4.681212 4.322797 4.349687 1.822401 3.091831 4.660818 4.436898 5.246119 2.731414 3.128764 4.273928 2.987892 2.811820 1.854275 2.795581 3.213989 3.877225 3.376682 3.947965 3.413499 4.772929 0.000000 5.620039 5.286503 5.252760 2.469492 3.924582 5.308707 5.006703 5.866297 3.216061 3.729091 4.926545 3.590722 3.524092 2.548363 3.433834 3.842543 4.605635 4.121170 4.857039 4.276426 5.640414 0.964862 0.000000 4.257720 4.101337 3.863918 2.327714 3.371143 4.158630 4.268370 5.114646 1.750813 2.224068 3.914492 2.126023 3.085187 2.248143 3.231417 3.400399 3.355970 3.095083 4.157772 3.712958 5.068459 0.988736 1.564012 0.000000 2.716506 3.102684 3.025961 3.942943 4.798934 4.925286 2.742596 3.192639 2.813085 1.846938 1.764831 3.097322 5.136173 4.829539 4.037706 3.413151 4.078462 4.433354 4.270558 4.025040 5.054968 4.302686 5.032520 3.631335 0.000000 1.731398 2.198795 2.146608 3.938876 4.175871 4.327641 3.213006 3.524930 2.992526 2.162194 2.301401 2.965205 4.591447 4.460189 3.986682 3.523179 3.491561 3.833798 3.596766 3.556120 4.368540 4.328471 5.169659 3.727246 0.990925 0.000000 3.176005 3.743366 3.508230 4.898135 5.655443 5.352763 3.324789 3.640591 3.386778 2.437175 2.362673 3.652622 5.980544 5.718010 4.964421 4.281531 4.601191 5.101706 5.088352 4.912679 5.828740 5.200434 5.890256 4.463230 0.965292 1.562774 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:.3753,1.2459,1.9563;.2424,.2768,2.0191;1.1894,1.3367,1.4221;-.8943,-1.7283,-.9375;1.6108,-1.6024,.7896;3.4575,1.5255,.2625;-3.367,.1079,-.1821;-3.8917,.0653,.6267;.5812,1.533,-1.7969;-.1818,1.7713,-1.2319;-2.7342,.8475,-.0398;1.3395,1.5331,-1.1785;2.2696,-1.5163,.0713;1.7238,-1.5156,-.7407;-1.5305,-1.985,-.2381;-2.2052,-1.2719,-.2315;2.5532,1.2029,.1697;2.6036,.217,.1443;.1029,-1.5258,1.8738;-.56,-1.7405,1.1694;-.069,-2.1309,2.6052;.4473,-1.1839,-2.0442;.486,-1.4609,-2.9677;.4593,-.1953,-2.0492;-1.4382,2.0378,.0954;-.8243,1.7897,.8326;-1.702,2.951,.2639; 0.8082994 0.6462442 0.5850483 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= 2.65D-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 -688.330709967797 -688.330709968 1 6.859674728813e+02 -2.851439501254e+03 8.651734753673e+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 7.8458 158.03 0.0243 0.000 45 46 0.68589 -688.042383429 2 Singlet-A 7.8804 157.33 0.0212 0.000 43 46 -0.10849 44 46 0.67912 3 Singlet-A 7.9258 156.43 0.0329 0.000 42 46 -0.19006 43 46 0.64185 43 47 0.10185 44 46 0.10448 4 Singlet-A 7.9455 156.04 0.0442 0.000 42 46 0.65871 43 46 0.18785 5 Singlet-A 8.0382 154.24 0.0583 0.000 41 46 0.66515 41 47 -0.17345 6 Singlet-A 8.0868 153.32 0.0221 0.000 37 47 0.10542 39 46 -0.18036 40 46 0.64894 7 Singlet-A 8.1258 152.58 0.1597 0.000 39 46 0.64005 40 46 0.17837 8 Singlet-A 8.1491 152.14 0.0877 0.000 37 46 -0.22596 38 46 0.62950 39 49 -0.11652 9 Singlet-A 8.1854 151.47 0.1367 0.000 37 46 0.62956 38 46 0.21617 40 47 0.10512 10 Singlet-A 8.8864 139.52 0.0110 0.000 41 46 -0.16374 41 47 -0.27175 41 50 0.11191 44 47 0.14765 45 47 0.56319 45 50 -0.12515 11 Singlet-A 8.9617 138.35 0.0062 0.000 44 47 0.62135 45 47 -0.22022 12 Singlet-A 9.0086 137.63 0.0285 0.000 37 46 0.10766 37 47 -0.15052 38 47 -0.12922 40 47 -0.14069 42 47 0.50253 42 48 -0.12772 43 47 0.29292 13 Singlet-A 9.0263 137.36 0.0327 0.000 42 47 -0.23980 43 46 -0.11265 43 47 0.59951 14 Singlet-A 9.0285 137.32 0.0144 0.000 36 46 0.14696 41 46 0.11220 41 47 0.52102 41 50 -0.13725 42 47 -0.10481 44 47 0.17548 45 47 0.29828 15 Singlet-A 9.0765 136.60 0.0230 0.000 36 46 -0.10455 37 48 0.11760 38 47 -0.17422 39 49 0.13054 40 47 -0.27808 42 47 -0.24356 42 48 -0.17824 43 48 0.14572 44 48 -0.10661 45 48 0.37695 16 Singlet-A 9.0990 136.26 0.0186 0.000 37 47 0.25599 38 47 0.14506 38 48 -0.11732 40 47 0.19897 42 47 0.25288 45 48 0.40850 45 49 0.15456 17 Singlet-A 9.1027 136.21 0.0127 0.000 36 46 0.32742 37 47 -0.21075 38 49 -0.12376 39 48 0.11122 41 49 0.10028 42 47 -0.12718 43 48 -0.20716 43 49 0.15010 44 47 -0.11036 45 49 0.34471 18 Singlet-A 9.1111 136.08 0.0267 0.000 37 47 -0.12723 37 49 -0.11010 38 47 -0.11997 38 49 0.18132 39 47 -0.19408 39 48 -0.13385 39 49 0.19115 40 47 0.19524 40 48 0.13923 41 48 0.11496 43 49 -0.18299 44 48 0.33612 44 49 -0.12853 45 48 0.12632 19 Singlet-A 9.1228 135.91 0.0247 0.000 37 47 -0.11340 38 46 0.10634 38 48 -0.13290 38 49 -0.15492 39 48 0.16003 39 49 0.19370 40 47 0.16978 40 48 0.24605 42 48 -0.11772 42 49 -0.17534 43 48 0.24570 43 49 0.18358 45 48 -0.18145 45 49 -0.10740 20 Singlet-A 9.1576 135.39 0.0099 0.000 36 46 -0.13156 39 48 0.10764 40 47 -0.23926 42 48 0.20839 43 49 0.17502 44 48 0.51615 PT3951.200S Fri Sep 30 05:53:35 2022 -19.12910 -19.12806 -19.12758 -19.12653 -19.12218 -19.11547 -19.11535 -19.11527 -19.11215 -1.02835 -1.02043 -1.01714 -1.01643 -1.00917 -1.00138 -0.99969 -0.99427 -0.98977 -0.54286 -0.53859 -0.53829 -0.53731 -0.53169 -0.52515 -0.52243 -0.52137 -0.51986 -0.44435 -0.42765 -0.41720 -0.40870 -0.40625 -0.38869 -0.38697 -0.38609 -0.36478 -0.32802 -0.32743 -0.32624 -0.32563 -0.32247 -0.31912 -0.31785 -0.31678 -0.31504 0.00502 0.04077 0.04827 0.05092 0.07235 0.09137 0.09473 0.10129 0.10490 0.11577 0.12395 0.13185 0.14041 0.14167 0.15137 0.15562 0.15728 0.16950 0.17165 0.18174 0.19661 0.20285 0.20773 0.20970 0.21231 0.21800 0.22859 0.23206 0.23711 0.24200 0.24870 0.25703 0.26108 0.26318 0.26788 0.27267 0.27668 0.28296 0.28682 0.29141 0.29455 0.29896 0.30010 0.30442 0.32442 0.33968 0.36921 0.43447 0.44553 0.45867 0.45889 0.47298 0.48677 0.49297 0.51611 0.52804 0.53245 0.54621 0.56249 0.56647 0.57688 0.58474 0.59331 0.60386 0.60581 0.62194 0.62622 0.63800 0.65133 0.66622 0.67422 0.67673 0.93785 0.94182 0.95034 0.96725 0.97369 0.98728 1.00064 1.00406 1.00690 1.02005 1.02949 1.03673 1.04313 1.04666 1.06229 1.06995 1.07505 1.07976 1.08252 1.09021 1.09636 1.11514 1.11899 1.12379 1.13021 1.14365 1.17105 1.22078 1.23516 1.24438 1.27160 1.28964 1.29680 1.29959 1.30845 1.31434 1.32177 1.33802 1.35451 1.35719 1.37917 1.39129 1.39849 1.42099 1.43038 1.44507 1.46313 1.47736 1.49068 1.49484 1.49903 1.53997 1.54591 1.56271 1.57310 1.59249 1.60025 1.62453 1.64190 1.65184 1.68691 1.69078 1.71019 1.71909 1.75773 1.76004 1.78493 1.79235 1.79925 1.81957 1.83408 1.84490 2.02506 2.04114 2.05068 2.05280 2.05843 2.18630 2.20878 2.24451 2.27688 2.30648 2.34529 2.35051 2.35792 2.37043 2.39999 2.41945 2.42872 2.46341 2.52647 2.54745 2.55372 2.57634 2.60200 2.67755 2.68354 2.69053 2.71331 2.72912 2.73878 2.76366 2.77419 2.79706 2.82133 2.83962 2.85214 2.86858 3.06438 3.07549 3.08709 3.09185 3.09717 3.10270 3.10929 3.11324 3.11800 3.13079 3.14428 3.16045 3.16136 3.16710 3.17007 3.18407 3.19082 3.20963 3.29510 3.30287 3.30422 3.32259 3.33090 3.34600 3.35825 3.37015 3.39862 3.67514 3.69764 3.70342 3.71134 3.72018 3.73728 3.75017 3.75071 3.76655 3.89962 3.91599 3.91955 3.92815 3.93427 3.93748 3.94247 3.95104 3.96076 5.00393 5.01043 5.01878 5.02307 5.02870 5.03720 5.04635 5.06573 5.07328 5.37235 5.38615 5.42181 5.43545 5.44047 5.46453 5.47891 5.48729 5.50526 5.65090 5.66506 5.67128 5.67648 5.67850 5.69268 5.71327 5.75185 5.76221 49.87948 49.91299 49.92123 49.92315 49.92518 49.93070 49.93641 49.95245 49.97682 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 -0.733616 0.387093 0.367524 0.380207 0.364152 0.359529 -0.744442 0.317246 -0.738330 0.377507 0.417467 0.373589 -0.715607 0.366824 -0.774503 0.410371 -0.778576 0.399356 -0.770975 0.401908 0.352239 -0.773317 0.349838 0.410611 -0.758002 0.412937 0.338968 -0.00000 0.2017 2.0861 2.0707 2.9462 -58.3604 -61.6442 -58.5698 -0.9841 -9.4000 0.1368 1.1644 -2.1194 0.9550 -0.9841 -9.4000 0.1368 21.2983 42.1091 -16.0570 -11.8565 52.6817 36.3263 -4.1416 -55.5210 18.2480 6.3808 -1066.7486 -809.6278 -592.2074 104.4761 -114.7477 -67.3645 -7.2063 -26.7718 -1.5113 -349.5325 -311.3161 -234.6711 12.9106 -13.8696 -19.2877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.33071 RMSD=6.683e-10 PG=C01 [X(H18O9)] 0 1.9534689993 0.0338910297 -1.2605668156 0 1.761412792 -0.7413449629 -0.6923856459 0 1.2253451349 0.0321294462 -1.9134508321 0 -1.0797949608 -0.7070303732 1.7531600878 0 -0.3727424955 -2.2764063389 -0.7590827406 0 -0.5306088613 -0.1658656511 -3.7578271532 0 1.0016879113 1.4077579565 2.8721924949 0 1.8882833545 1.2239023505 3.2058815954 0 -1.3641413601 1.7938741561 -0.9331243951 0 -0.5265959299 2.0345272838 -0.4872610223 0 1.13362165 1.7196289605 1.9485770595 0 -1.0768014235 1.2467583324 -1.6917359008 0 -1.2121953074 -2.1454654927 -1.2445073798 0 -1.7447048568 -1.5945905421 -0.6360239696 0 -0.3167358242 -0.9788103982 2.3041271404 0 0.1383166196 -0.1420208443 2.5420063349 0 -0.3985247527 -0.0539070259 -2.8088581656 0 -0.7373428146 -0.873934999 -2.3754018848 0 1.1341535135 -2.1119159943 0.3166568125 0 0.6723877518 -1.7405184446 1.1107458006 0 1.6597793446 -2.8579145424 0.6295213732 0 -2.3610933206 -0.288310171 0.5267453902 0 -3.2785937503 -0.1371040888 0.7842124319 0 -2.0699717923 0.5236055148 0.0433826757 0 1.1669322852 2.1578165459 0.2393344777 0 1.5344789074 1.4095485239 -0.2963306038 0 1.6844520362 2.9366588754 -0.0001786196 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:1.9535,.0339,-1.2606;1.7614,-.7413,-.6924;1.2253,.0321,-1.9135;-1.0798,-.707,1.7532;-.3727,-2.2764,-.7591;-.5306,-.1659,-3.7578;1.0017,1.4078,2.8722;1.8883,1.2239,3.2059;-1.3641,1.7939,-.9331;-.5266,2.0345,-.4873;1.1336,1.7196,1.9486;-1.0768,1.2468,-1.6917;-1.2122,-2.1455,-1.2445;-1.7447,-1.5946,-.636;-.3167,-.9788,2.3041;.1383,-.142,2.542;-.3985,-.0539,-2.8089;-.7373,-.8739,-2.3754;1.1342,-2.1119,.3167;.6724,-1.7405,1.1107;1.6598,-2.8579,.6295;-2.3611,-.2883,.5267;-3.2786,-.1371,.7842;-2.07,.5236,.0434;1.1669,2.1578,.2393;1.5345,1.4095,-.2963;1.6845,2.9367,-.0002; 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 CONF67 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 45 611.9839814826 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) -0.0260493580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980156 0.000000 0.977970 1.541633 0.000000 4.339609 3.748911 4.393639 0.000000 3.316658 2.629730 3.035752 3.045362 0.000000 3.528010 3.870591 2.554271 5.564660 3.670391 0.000000 4.457925 4.231081 4.984452 3.171298 5.352409 6.984367 0.000000 4.622720 4.367468 5.297865 3.827321 5.751986 7.501715 0.964988 0.000000 3.769787 4.031672 3.281802 3.681236 4.192892 3.537556 4.497407 5.294762 0.000000 3.278913 3.603127 3.018760 3.583525 4.322234 3.941871 3.743584 4.486430 0.978872 0.000000 3.716513 3.664041 4.215605 3.290300 5.056565 6.236009 0.983735 1.547926 3.814254 2.964589 0.000000 3.292338 3.606482 2.612348 3.960380 3.711904 2.561751 5.017517 5.725287 0.978464 1.540800 4.285027 0.000000 3.843343 3.334477 3.336317 3.327557 0.978501 3.271109 5.871447 6.385262 3.954547 4.303000 5.535124 3.424256 0.000000 4.088826 3.608887 3.619286 2.634021 1.536977 3.641557 5.372555 5.991890 3.422688 3.830981 5.094014 3.103850 0.978408 0.000000 4.345853 3.654337 4.603040 0.979637 3.327183 6.119960 2.785076 3.244567 4.389150 4.112918 3.084076 4.636570 3.841320 3.326074 0.000000 4.217260 3.668095 4.589451 1.557341 3.964085 6.335293 1.804507 2.317080 4.252247 3.788922 2.192836 4.618419 4.491699 3.969333 0.981772 0.000000 2.817231 3.101186 1.856370 4.658617 3.023532 0.964636 6.030870 6.560441 2.804476 3.125344 5.303404 1.843842 2.735666 2.984479 5.196610 5.378449 0.000000 3.050815 3.015610 2.210542 4.146101 2.170794 1.566908 5.980602 6.515026 3.096812 3.473995 5.378092 2.253879 1.766691 2.135312 4.699564 5.048107 0.987486 0.000000 2.786288 1.813859 3.094936 2.989785 1.858765 4.812480 4.351599 4.477054 4.801940 4.538432 4.164601 4.494737 2.818459 3.076207 2.709067 3.134383 4.043927 3.504608 0.000000 3.226890 2.331439 3.548776 2.133293 2.208106 5.256399 3.622537 3.828288 4.562542 4.271084 3.589891 4.453918 3.043494 2.985772 1.727056 2.211093 4.399410 3.858955 0.990828 0.000000 3.467164 2.497526 3.873990 3.659800 2.529332 5.594082 4.864013 4.832295 5.764121 5.473886 4.792771 5.452105 3.502543 3.845531 3.200305 3.653563 4.890964 4.325729 0.964718 1.566874 0.000000 4.681212 4.322797 4.349687 1.822401 3.091831 4.660818 4.436898 5.246119 2.731414 3.128764 4.273928 2.987892 2.811820 1.854275 2.795581 3.213989 3.877225 3.376682 3.947965 3.413499 4.772929 0.000000 5.620039 5.286503 5.252760 2.469492 3.924582 5.308707 5.006703 5.866297 3.216061 3.729091 4.926545 3.590722 3.524092 2.548363 3.433834 3.842543 4.605635 4.121170 4.857039 4.276426 5.640414 0.964862 0.000000 4.257720 4.101337 3.863918 2.327714 3.371143 4.158630 4.268370 5.114646 1.750813 2.224068 3.914492 2.126023 3.085187 2.248143 3.231417 3.400399 3.355970 3.095083 4.157772 3.712958 5.068459 0.988736 1.564012 0.000000 2.716506 3.102684 3.025961 3.942943 4.798934 4.925286 2.742596 3.192639 2.813085 1.846938 1.764831 3.097322 5.136173 4.829539 4.037706 3.413151 4.078462 4.433354 4.270558 4.025040 5.054968 4.302686 5.032520 3.631335 0.000000 1.731398 2.198795 2.146608 3.938876 4.175871 4.327641 3.213006 3.524930 2.992526 2.162194 2.301401 2.965205 4.591447 4.460189 3.986682 3.523179 3.491561 3.833798 3.596766 3.556120 4.368540 4.328471 5.169659 3.727246 0.990925 0.000000 3.176005 3.743366 3.508230 4.898135 5.655443 5.352763 3.324789 3.640591 3.386778 2.437175 2.362673 3.652622 5.980544 5.718010 4.964421 4.281531 4.601191 5.101706 5.088352 4.912679 5.828740 5.200434 5.890256 4.463230 0.965292 1.562774 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:.3753,1.2459,1.9563;.2424,.2768,2.0191;1.1894,1.3367,1.4221;-.8943,-1.7283,-.9375;1.6108,-1.6024,.7896;3.4575,1.5255,.2625;-3.367,.1079,-.1821;-3.8917,.0653,.6267;.5812,1.533,-1.7969;-.1818,1.7713,-1.2319;-2.7342,.8475,-.0398;1.3395,1.5331,-1.1785;2.2696,-1.5163,.0713;1.7238,-1.5156,-.7407;-1.5305,-1.985,-.2381;-2.2052,-1.2719,-.2315;2.5532,1.2029,.1697;2.6036,.217,.1443;.1029,-1.5258,1.8738;-.56,-1.7405,1.1694;-.069,-2.1309,2.6052;.4473,-1.1839,-2.0442;.486,-1.4609,-2.9677;.4593,-.1953,-2.0492;-1.4382,2.0378,.0954;-.8243,1.7897,.8326;-1.702,2.951,.2639; 0.8082994 0.6462442 0.5850483 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= 1.50D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337816603298 -688.354582984752 -0.016766381454 -688.354653281565 -0.000070296813 -688.354665697576 -0.000012416011 -688.354672424553 -0.000006726977 -688.354672480028 -0.000000055475 -688.354672490931 -0.000000010903 -688.354672491306 -0.000000000375 -688.354672491 8 6.859076515708e+02 -2.851625826988e+03 8.653956598877e+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. PT1120.300S Fri Sep 30 05:55:56 2022 -19.12873 -19.12770 -19.12728 -19.12621 -19.12203 -19.11543 -19.11530 -19.11522 -19.11202 -1.02742 -1.01949 -1.01621 -1.01554 -1.00816 -1.00036 -0.99871 -0.99324 -0.98875 -0.54178 -0.53753 -0.53723 -0.53622 -0.53063 -0.52416 -0.52144 -0.52039 -0.51884 -0.44443 -0.42774 -0.41722 -0.40884 -0.40635 -0.38889 -0.38713 -0.38621 -0.36502 -0.32824 -0.32766 -0.32647 -0.32580 -0.32273 -0.31936 -0.31811 -0.31701 -0.31530 0.00402 0.03914 0.04645 0.04896 0.07052 0.08991 0.09318 0.10005 0.10431 0.11463 0.12287 0.13110 0.13817 0.13995 0.14966 0.15421 0.15586 0.16798 0.17017 0.17954 0.19398 0.20005 0.20467 0.20695 0.20925 0.21444 0.22290 0.22805 0.23392 0.23815 0.24461 0.25534 0.25616 0.25804 0.26494 0.27047 0.27487 0.27754 0.28213 0.28693 0.28847 0.29529 0.29644 0.30017 0.31869 0.32992 0.35537 0.39212 0.42271 0.43744 0.44642 0.45476 0.46126 0.47111 0.49217 0.49895 0.50020 0.50761 0.51366 0.52127 0.53206 0.54262 0.54533 0.55341 0.55907 0.56263 0.56950 0.57934 0.58004 0.59405 0.60176 0.60849 0.63297 0.64652 0.65797 0.66487 0.66578 0.68073 0.68992 0.69565 0.70374 0.71300 0.73271 0.74028 0.75079 0.77621 0.79190 0.80295 0.82824 0.83572 0.83710 0.84495 0.85348 0.85688 0.86177 0.86702 0.88038 0.88928 0.89392 0.89543 0.90343 0.90512 0.91258 0.92201 0.93734 0.93828 0.94418 0.95021 0.95664 0.97328 0.97500 0.98026 0.99318 0.99710 1.00098 1.00926 1.02152 1.02656 1.03525 1.04320 1.05420 1.05656 1.06276 1.07266 1.07559 1.08867 1.09244 1.09466 1.10944 1.12137 1.12756 1.12994 1.13694 1.14574 1.16973 1.17098 1.19397 1.20158 1.21077 1.21535 1.22870 1.24091 1.24662 1.25483 1.26107 1.27534 1.28585 1.30036 1.30674 1.31788 1.33441 1.34123 1.36141 1.37195 1.38712 1.39840 1.40887 1.41669 1.42625 1.43382 1.44829 1.46537 1.48429 1.48838 1.50040 1.51964 1.52724 1.53952 1.54609 1.54730 1.56097 1.57684 1.58361 1.58954 1.59850 1.61095 1.63862 1.66456 1.71056 1.71250 1.72822 1.73808 1.76854 1.79385 1.80812 1.82125 1.84795 1.89351 1.92062 1.92117 2.00401 2.02743 2.06480 2.09475 2.11276 2.15199 2.16466 2.19504 2.21886 2.23053 2.23451 2.25495 2.26744 2.30860 2.33206 2.34247 2.35959 2.69424 2.71609 2.72601 2.72897 2.73655 2.75736 2.76554 2.77727 2.78946 2.81488 2.83459 2.87241 2.88671 2.90323 2.92853 2.98213 2.99775 3.04500 3.07762 3.11057 3.11724 3.15920 3.18190 3.18668 3.20141 3.21113 3.22679 3.23807 3.24232 3.26834 3.29376 3.31053 3.32426 3.33021 3.33272 3.36178 3.37272 3.38058 3.38729 3.40299 3.40732 3.41634 3.42567 3.43048 3.44061 3.45250 3.46467 3.47164 3.48342 3.49120 3.49873 3.50879 3.51391 3.52556 3.53719 3.55082 3.55233 3.55594 3.58196 3.59520 3.60869 3.62146 3.62930 3.79369 3.81354 3.83155 3.83859 3.84110 3.93731 3.95299 3.96948 3.97689 4.02897 4.04578 4.05304 4.05769 4.06360 4.10851 4.14482 4.15011 4.16297 4.17055 4.18477 4.19100 4.20328 4.22123 4.23050 4.24436 4.27199 4.28478 4.31646 4.33332 4.35299 4.36372 4.36808 4.37959 4.38787 4.39778 4.41085 4.63981 4.64404 4.64698 4.65076 4.65875 4.73066 4.74577 4.75877 4.79485 4.83834 4.85129 4.86101 4.86732 4.88030 4.88707 4.89313 4.91227 4.92461 5.03320 5.04194 5.04570 5.05025 5.06088 5.14429 5.15289 5.16799 5.17083 5.18932 5.20860 5.21294 5.22292 5.22613 5.24386 5.26364 5.26950 5.27934 5.29110 5.29306 5.30511 5.31320 5.32650 5.34245 5.34868 5.35473 5.35861 5.37340 5.38230 5.39447 5.39661 5.40754 5.41771 5.42369 5.43789 5.44905 5.45639 5.45867 5.47088 5.47194 5.48115 5.52253 5.54031 5.54503 5.56813 5.57352 5.58074 5.58389 5.59336 5.59733 5.60079 5.60785 5.60860 5.61497 5.63587 5.66796 5.67663 5.69375 5.72119 5.73441 5.75447 5.75817 5.77102 5.78923 5.81198 5.82950 5.86760 5.89607 5.90969 5.93493 5.95125 5.96029 6.93371 6.94563 6.95533 6.96479 6.97525 6.99357 7.00411 7.00946 7.01838 7.02771 7.04003 7.06067 7.06589 7.07171 7.11392 7.11573 7.12555 7.19216 14.36317 14.37103 14.37540 14.37860 14.38300 14.38950 14.39193 14.39617 14.40128 14.40190 14.40828 14.41100 14.41898 14.42100 14.43107 14.43738 14.45308 14.45706 14.46040 14.47225 14.47919 14.48422 14.48867 14.50363 14.51476 14.51651 14.52257 14.66700 14.67081 14.67684 14.67831 14.68339 14.69122 14.70049 14.70288 14.71103 15.05100 15.05955 15.06385 15.06625 15.06690 15.07597 15.08340 15.08570 15.09043 50.00952 50.02438 50.03442 50.03926 50.04175 50.07027 50.07942 50.09131 50.10589 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 -0.828538 0.421831 0.392790 0.430497 0.391007 0.321390 -0.805568 0.295599 -0.823263 0.416154 0.494912 0.395631 -0.795831 0.394031 -0.879419 0.454571 -0.747064 0.440717 -0.776192 0.477733 0.314578 -0.771596 0.313803 0.472653 -0.792128 0.495101 0.296603 -0.00000 0.2053 2.0139 1.9678 2.8231 -57.7016 -60.8446 -57.8771 -0.9043 -9.0170 0.0987 1.1062 -2.0368 0.9307 -0.9043 -9.0170 0.0987 21.0569 40.8776 -15.7885 -11.5182 50.6852 34.9219 -4.0634 -53.9925 17.8400 6.3546 -1056.7496 -803.5804 -585.4646 103.4847 -109.7332 -65.1542 -6.5824 -26.8093 -1.8452 -345.0521 -310.2669 -231.2821 12.1473 -13.3956 -19.1816 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3546725 RMSD=7.825e-09 Dipole=0.8998703,0.2922331,-0.5818072 Quadrupole=4.7976512,-2.5616798,-2.2359714,1.0166453,5.1175852,-1.6158602 PG=C01 [X(H18O9)] 0 1.9534689993 0.0338910297 -1.2605668156 0 1.761412792 -0.7413449629 -0.6923856459 0 1.2253451349 0.0321294462 -1.9134508321 0 -1.0797949608 -0.7070303732 1.7531600878 0 -0.3727424955 -2.2764063389 -0.7590827406 0 -0.5306088613 -0.1658656511 -3.7578271532 0 1.0016879113 1.4077579565 2.8721924949 0 1.8882833545 1.2239023505 3.2058815954 0 -1.3641413601 1.7938741561 -0.9331243951 0 -0.5265959299 2.0345272838 -0.4872610223 0 1.13362165 1.7196289605 1.9485770595 0 -1.0768014235 1.2467583324 -1.6917359008 0 -1.2121953074 -2.1454654927 -1.2445073798 0 -1.7447048568 -1.5945905421 -0.6360239696 0 -0.3167358242 -0.9788103982 2.3041271404 0 0.1383166196 -0.1420208443 2.5420063349 0 -0.3985247527 -0.0539070259 -2.8088581656 0 -0.7373428146 -0.873934999 -2.3754018848 0 1.1341535135 -2.1119159943 0.3166568125 0 0.6723877518 -1.7405184446 1.1107458006 0 1.6597793446 -2.8579145424 0.6295213732 0 -2.3610933206 -0.288310171 0.5267453902 0 -3.2785937503 -0.1371040888 0.7842124319 0 -2.0699717923 0.5236055148 0.0433826757 0 1.1669322852 2.1578165459 0.2393344777 0 1.5344789074 1.4095485239 -0.2963306038 0 1.6844520362 2.9366588754 -0.0001786196