Gaussian 16 GINC-CIBELES2-142 LAMSABHI Optimization basicity/ CONF130 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4101,-.2107,-.3025;-5.1518,-.6054,-.7731;-4.541,-.4819,.6123;.6042,1.5028,1.5556;-2.4171,-2.341,-1.3794;3.0197,-.5327,1.1593;2.1531,-1.1207,-.2598;2.5936,-1.7189,-.8717;-.1461,1.2224,.8871;-.3029,.2019,1.0009;1.8858,-.3467,-.788;.247,1.3046,-.0492;-2.1665,-1.4532,-1.1034;-3.0069,-1.0152,-.8233;1.7085,1.8482,2.4482;2.3724,1.1184,2.32;3.3898,-.1511,1.9828;4.2414,.217,1.7278;-.4071,-1.287,.9627;-1.0615,-1.4364,.2423;.4573,-1.4855,.557;-.9027,.0666,-3.0061;-1.3886,-.503,-2.3717;-1.5346,.7511,-3.2477;.9216,1.1445,-1.4406;1.2642,1.9586,-1.8245;.2475,.7831,-2.0804;1.4062,1.7653,3.3595; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228897/Gau-3633.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228897/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #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 basicity/ CONF130 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 28 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 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 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 9 15 13 7 17 8 11 21 10 12 19 25 25 14 20 23 16 28 17 18 20 21 23 24 27 26 27 0.963 0.9631 1.6992 1.0433 1.4613 0.9629 1.7636 0.9802 0.9625 0.9744 1.9172 1.0387 1.0188 1.493 1.8919 1.5546 0.9882 1.7413 1.7655 0.9949 0.9637 1.6614 0.9621 0.9847 0.9753 0.9813 0.9624 1.6411 0.963 0.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 11 4 4 10 7 5 5 5 14 14 20 4 4 16 6 6 16 10 10 20 7 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 14 14 8 11 21 11 21 21 10 12 12 25 14 20 23 20 23 23 16 28 28 16 18 18 20 21 21 19 24 27 27 12 26 27 26 27 27 104.1258 106.9875 105.6641 119.5948 107.8278 98.9319 105.9386 123.878 98.0134 107.6068 106.8438 103.7756 162.3401 105.5765 113.3061 113.8921 108.4426 109.8628 105.6859 104.6123 108.6772 105.5532 103.6988 105.1077 107.6663 102.4999 98.732 104.7071 157.2798 104.4818 103.6311 106.9325 89.6284 128.4971 106.2713 115.094 108.5533 106.9281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 9 9 1 15 13 13 22 9 7 9 9 1 15 13 13 22 4 6 10 12 14 16 20 23 27 4 6 10 12 14 16 20 23 27 15 17 19 25 13 17 19 22 25 15 17 19 25 13 17 19 22 25 6 4 1 1 4 5 12 4 19 6 4 1 1 4 5 12 4 19 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.8413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7473 182.0416 179.401 177.4062 174.707 171.3678 174.3226 173.713 179.0452 177.9115 170.9912 191.6517 180.1739 178.2488 179.2831 179.4364 179.4744 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 2 2 2 3 3 3 8 8 11 11 21 21 10 10 12 12 6 8 21 6 8 11 4 4 12 12 4 4 4 10 10 10 7 7 7 5 5 14 14 23 23 5 5 14 14 20 20 4 4 28 28 10 20 23 23 23 24 24 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 11 11 11 21 21 21 19 19 19 19 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 17 17 17 17 21 21 25 25 25 25 25 25 5 20 23 5 20 23 16 18 16 18 16 18 16 28 16 28 25 25 25 19 19 19 20 21 20 21 11 26 27 11 26 27 12 26 27 10 21 10 21 10 21 24 27 24 27 24 27 6 18 6 18 7 7 11 12 26 11 12 26 -27.1326 -149.0339 96.8103 83.6963 -38.205 -152.3608 163.1373 50.8777 41.2714 -70.9882 -59.2186 -171.4782 43.7891 -68.3628 -66.1995 -178.3514 -84.7295 146.1201 17.3914 73.1982 -151.7554 -36.3802 -174.604 -68.3337 -63.4849 42.7855 68.2641 -63.8751 173.9522 -42.81 -174.9491 62.8782 23.501 145.9632 -85.7422 178.6763 77.7338 -62.9956 -163.9382 53.2669 -47.6757 110.0543 -139.1346 -9.3901 101.421 -125.256 -14.4448 14.6878 125.1764 128.5292 -120.9823 -4.523 100.9455 60.1474 -33.4036 -158.8408 169.6818 76.1308 -49.3064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 599.0677998673 28 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= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 31 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00051 0.00197 0.00217 0.00317 0.00401 0.00513 0.00663 0.00800 0.00932 0.01135 0.01158 0.01240 0.01436 0.01771 0.01790 0.01857 0.02179 0.02210 0.02359 0.02791 0.03299 0.03443 0.03506 0.03693 0.04084 0.04216 0.04519 0.04716 0.05032 0.05174 0.05264 0.05560 0.05657 0.05791 0.06379 0.06482 0.06709 0.06914 0.07076 0.07263 0.07428 0.07697 0.07829 0.08132 0.08519 0.08682 0.09116 0.09228 0.09467 0.09986 0.10241 0.11092 0.12202 0.12778 0.13223 0.15166 0.15313 0.16196 0.36473 0.39662 0.40453 0.46410 0.47023 0.48525 0.48879 0.49676 0.49993 0.50592 0.50819 0.54728 0.54815 0.54832 0.54893 0.54931 0.54959 0.55008 0.59381 -3.49409036e-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 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 1.82587 1.82594 3.30808 1.94686 2.87437 1.82497 3.36961 1.85752 1.82408 1.85230 3.51229 1.95622 1.91209 2.86845 3.46149 3.02683 1.86359 3.33631 3.36154 1.87266 1.82529 3.25158 1.82396 1.86161 1.85149 1.85918 1.82436 3.21646 1.82446 1.87641 1.82723 1.93973 1.92830 2.04831 1.89207 1.79180 1.85373 2.13377 1.70552 1.87763 1.88072 1.81210 2.86152 1.84823 1.99265 1.99015 1.92506 1.94333 1.76646 1.82135 1.94047 1.85079 1.81588 1.83804 1.93969 1.84461 1.70064 1.83408 2.76607 1.83768 1.86704 1.93935 1.54417 2.19951 1.88376 2.05735 1.87243 1.87151 3.08955 3.01864 3.21099 3.03625 3.07215 3.02592 3.03103 3.07784 3.00419 3.11618 3.08356 2.99227 3.35493 3.17700 3.07915 3.13246 3.08944 3.11207 -0.55020 -2.73040 1.63561 1.48699 -0.69321 -2.61039 2.95184 0.91669 0.83021 -1.20494 -0.94270 -2.97785 0.85225 -1.13283 -1.07572 -3.06080 -1.41527 2.65215 0.43749 1.29113 -2.64757 -0.64478 -3.09401 -1.22892 -1.13994 0.72516 1.17857 -1.08912 3.04843 -0.76211 -3.02980 1.10775 0.32700 2.49093 -1.55242 2.95890 1.19552 -1.22256 -2.98594 0.81815 -0.94523 1.97795 -2.24443 -0.13320 1.92760 -2.17190 -0.11111 0.15077 2.10116 2.18653 -2.14626 -0.10099 1.79303 0.93638 -0.66967 -2.91857 2.92178 1.31574 -0.93316 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00007 0.00000 -0.00004 -0.00001 -0.00006 -0.00000 -0.00000 -0.00000 0.00009 -0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00000 0.00004 0.00005 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00006 -0.00000 -0.00001 -0.00000 -0.00008 0.00007 0.00003 0.00013 0.00000 -0.00002 -0.00007 -0.00006 -0.00004 0.00006 -0.00002 -0.00005 -0.00000 0.00009 0.00004 -0.00013 0.00009 -0.00010 0.00006 -0.00004 0.00000 0.00006 -0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00003 0.00005 0.00004 0.00003 0.00001 0.00005 -0.00002 -0.00000 -0.00001 -0.00003 -0.00003 -0.00000 0.00005 -0.00010 0.00002 -0.00007 -0.00006 0.00009 0.00003 0.00004 0.00008 0.00003 -0.00002 -0.00003 -0.00006 -0.00008 -0.00025 -0.00006 -0.00001 -0.00003 0.00011 -0.00003 -0.00004 0.00009 0.00014 0.00017 0.00005 0.00008 0.00008 0.00011 0.00009 0.00009 0.00011 0.00011 0.00026 0.00015 0.00027 -0.00048 -0.00050 -0.00060 -0.00023 -0.00020 -0.00019 -0.00016 -0.00008 -0.00018 -0.00009 -0.00004 -0.00015 -0.00006 -0.00013 -0.00010 -0.00012 0.00016 0.00012 0.00012 0.00008 0.00011 0.00007 -0.00046 -0.00030 -0.00057 -0.00041 -0.00043 -0.00027 -0.00015 -0.00016 -0.00018 -0.00019 0.00053 0.00057 0.00037 0.00036 0.00038 0.00050 0.00049 0.00050 -0.00001 -0.00001 -0.00005 0.00002 -0.00011 0.00000 -0.00010 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00018 0.00005 0.00000 -0.00021 -0.00001 0.00002 -0.00000 -0.00015 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00008 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00005 0.00011 -0.00027 0.00002 0.00014 -0.00005 -0.00005 0.00001 -0.00000 0.00008 -0.00003 0.00005 0.00004 0.00008 -0.00010 -0.00004 0.00003 -0.00007 -0.00003 -0.00007 -0.00002 -0.00023 -0.00003 0.00014 0.00003 -0.00006 -0.00006 0.00002 0.00006 0.00007 0.00004 -0.00008 -0.00011 0.00005 0.00003 0.00001 0.00007 0.00001 0.00014 0.00008 0.00002 -0.00003 -0.00006 -0.00007 0.00000 0.00017 0.00001 0.00017 -0.00013 0.00013 -0.00002 0.00027 0.00012 0.00022 0.00018 0.00019 0.00018 0.00014 0.00015 -0.00038 -0.00006 -0.00048 -0.00016 -0.00037 -0.00004 -0.00029 -0.00024 -0.00027 -0.00022 -0.00018 -0.00032 -0.00047 0.00004 -0.00005 -0.00000 -0.00000 0.00007 -0.00001 0.00006 -0.00009 -0.00011 -0.00017 0.00001 -0.00001 -0.00007 0.00042 0.00036 0.00035 0.00036 0.00021 0.00042 0.00027 0.00031 0.00016 -0.00027 -0.00028 -0.00017 -0.00018 -0.00017 -0.00018 0.00024 0.00012 0.00015 0.00003 0.00013 0.00016 -0.00003 -0.00009 0.00003 -0.00009 -0.00015 -0.00003 -0.00001 -0.00001 -0.00012 0.00002 -0.00015 -0.00001 -0.00015 -0.00000 -0.00001 -0.00003 0.00005 -0.00002 -0.00002 -0.00001 0.00018 0.00002 0.00000 -0.00017 0.00003 0.00001 -0.00001 -0.00013 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00011 0.00011 0.00008 0.00024 -0.00027 0.00000 0.00008 -0.00011 -0.00010 0.00007 -0.00002 0.00002 -0.00003 0.00014 0.00008 -0.00005 -0.00000 -0.00014 0.00009 -0.00012 -0.00002 -0.00001 -0.00003 -0.00026 0.00000 0.00017 0.00004 -0.00009 -0.00001 0.00006 0.00010 0.00009 0.00009 -0.00010 -0.00011 0.00003 -0.00000 -0.00002 0.00006 0.00005 0.00004 0.00010 -0.00005 -0.00010 0.00003 -0.00004 0.00004 0.00025 0.00004 0.00015 -0.00016 0.00007 -0.00010 0.00001 0.00006 0.00021 0.00015 0.00030 0.00015 0.00009 0.00024 -0.00025 0.00011 -0.00043 -0.00008 -0.00028 0.00007 -0.00019 -0.00015 -0.00015 -0.00011 0.00008 -0.00017 -0.00020 -0.00044 -0.00055 -0.00060 -0.00023 -0.00013 -0.00019 -0.00010 -0.00017 -0.00029 -0.00026 -0.00003 -0.00016 -0.00013 0.00029 0.00026 0.00023 0.00052 0.00033 0.00054 0.00035 0.00042 0.00023 -0.00073 -0.00058 -0.00074 -0.00059 -0.00060 -0.00045 0.00009 -0.00004 -0.00004 -0.00017 0.00066 0.00073 0.00034 0.00027 0.00041 0.00041 0.00034 0.00047 1.82586 1.82593 3.30797 1.94688 2.87422 1.82496 3.36946 1.85752 1.82407 1.85227 3.51235 1.95620 1.91207 2.86844 3.46168 3.02685 1.86359 3.33614 3.36158 1.87267 1.82529 3.25145 1.82395 1.86160 1.85148 1.85916 1.82434 3.21643 1.82445 1.87640 1.82722 1.93962 1.92840 2.04839 1.89231 1.79153 1.85373 2.13384 1.70541 1.87753 1.88079 1.81208 2.86155 1.84820 1.99279 1.99023 1.92501 1.94333 1.76631 1.82145 1.94036 1.85077 1.81588 1.83801 1.93943 1.84461 1.70081 1.83412 2.76598 1.83767 1.86710 1.93945 1.54425 2.19960 1.88366 2.05724 1.87247 1.87151 3.08953 3.01870 3.21104 3.03629 3.07225 3.02588 3.03093 3.07787 3.00415 3.11622 3.08381 2.99231 3.35509 3.17684 3.07922 3.13236 3.08945 3.11213 -0.54998 -2.73024 1.63591 1.48714 -0.69312 -2.61015 2.95160 0.91680 0.82978 -1.20502 -0.94299 -2.97779 0.85206 -1.13298 -1.07587 -3.06092 -1.41520 2.65198 0.43729 1.29069 -2.64812 -0.64538 -3.09424 -1.22905 -1.14013 0.72506 1.17841 -1.08941 3.04817 -0.76214 -3.02996 1.10762 0.32729 2.49119 -1.55219 2.95942 1.19585 -1.22202 -2.98559 0.81858 -0.94500 1.97722 -2.24502 -0.13394 1.92701 -2.17251 -0.11156 0.15086 2.10112 2.18650 -2.14642 -0.10033 1.79376 0.93672 -0.66939 -2.91816 2.92219 1.31608 -0.93269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001458 0.000432 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.746995e-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 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 9 15 13 7 17 8 11 21 10 12 19 25 25 14 20 23 16 28 17 18 20 21 23 24 27 26 27 0.9662 0.9662 1.7506 1.0302 1.521 0.9657 1.7831 0.983 0.9653 0.9802 1.8586 1.0352 1.0118 1.5179 1.8317 1.6017 0.9862 1.7655 1.7789 0.991 0.9659 1.7207 0.9652 0.9851 0.9798 0.9838 0.9654 1.7021 0.9655 0.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 11 4 4 10 7 5 5 5 14 14 20 4 4 16 6 6 16 10 10 20 7 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 14 14 8 11 21 11 21 21 10 12 12 25 14 20 23 20 23 23 16 28 28 16 18 18 20 21 21 19 24 27 27 12 26 27 26 27 27 104.6928 111.1385 110.4832 117.3597 108.4074 102.6624 106.2109 122.2559 97.7192 107.5803 107.7574 103.826 163.9532 105.8959 114.1704 114.0272 110.2978 111.3449 101.2106 104.3559 111.181 106.0425 104.0425 105.3122 111.1362 105.6882 97.4396 105.0852 158.4842 105.2914 106.9735 111.1164 88.4742 126.0226 107.9317 117.8775 107.2825 107.2296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 9 9 1 15 13 13 22 9 7 9 9 1 15 13 13 4 6 10 12 14 16 20 23 27 4 6 10 12 14 16 20 23 15 17 19 25 13 17 19 22 25 15 17 19 25 13 17 19 22 6 4 1 1 4 5 12 4 19 6 4 1 1 4 5 12 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.0181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.9553 183.976 173.9642 176.0215 173.3727 173.665 176.3474 172.1273 178.5439 176.6752 171.4444 192.2235 182.0289 176.4223 179.4766 177.0119 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 2 2 2 3 3 3 8 8 11 11 21 21 10 10 12 12 6 8 21 6 8 11 4 4 12 12 4 4 4 10 10 10 7 7 7 5 5 14 14 23 23 5 5 14 14 20 20 4 4 28 28 10 20 23 23 23 24 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 11 11 11 21 21 21 19 19 19 19 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 17 17 17 17 21 21 25 25 25 25 25 5 20 23 5 20 23 16 18 16 18 16 18 16 28 16 28 25 25 25 19 19 19 20 21 20 21 11 26 27 11 26 27 12 26 27 10 21 10 21 10 21 24 27 24 27 24 27 6 18 6 18 7 7 11 12 26 11 12 -31.5239 -156.4402 93.7135 85.1983 -39.7181 -149.5644 169.1281 52.5225 47.5674 -69.0382 -54.0129 -170.6185 48.8306 -64.9062 -61.6343 -175.3711 -81.0892 151.9572 25.0666 73.9765 -151.6943 -36.943 -177.2738 -70.4117 -65.3136 41.5485 67.5273 -62.4021 174.6622 -43.6656 -173.595 63.4693 18.7355 142.7198 -88.947 169.5326 68.4981 -70.0474 -171.082 46.8768 -54.1577 113.3284 -128.5966 -7.6318 110.4433 -124.4409 -6.3659 8.6384 120.3878 125.2792 -122.9714 -5.7865 102.733 53.6504 -38.3691 -167.2218 167.4059 75.3863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0248806427 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4101,-.2107,-.3025;-5.1518,-.6054,-.7731;-4.541,-.4819,.6123;.6042,1.5028,1.5556;-2.4171,-2.341,-1.3794;3.0197,-.5327,1.1593;2.1531,-1.1207,-.2598;2.5936,-1.7189,-.8717;-.1461,1.2224,.8871;-.3029,.202,1.0009;1.8858,-.3467,-.788;.247,1.3046,-.0492;-2.1665,-1.4532,-1.1034;-3.0069,-1.0152,-.8233;1.7085,1.8482,2.4482;2.3724,1.1184,2.32;3.3898,-.1511,1.9827;4.2414,.217,1.7278;-.4071,-1.287,.9627;-1.0615,-1.4364,.2423;.4573,-1.4855,.557;-.9027,.0666,-3.0061;-1.3886,-.503,-2.3717;-1.5346,.7511,-3.2477;.9216,1.1445,-1.4407;1.2642,1.9586,-1.8245;.2475,.7831,-2.0804;1.4062,1.7653,3.3595; 0.000000 0.963034 0.000000 0.963119 1.519130 0.000000 5.615312 6.557382 5.594793 0.000000 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3.88375 3.89628 3.90857 3.91023 3.92728 3.93460 3.94282 3.94556 3.95495 4.96108 4.97778 4.98079 4.98617 5.01205 5.02137 5.04122 5.05228 5.17549 5.34783 5.38369 5.39630 5.39927 5.42616 5.42963 5.47616 5.50833 5.59713 5.65030 5.65980 5.66334 5.67116 5.68078 5.68587 5.70368 5.73783 5.80007 49.85768 49.86042 49.87723 49.89603 49.90733 49.91571 49.93494 49.93966 49.97622 1-A. 4.6696 1.6571 -0.0844 4.9556 -4.3053 -42.3182 -52.4957 -15.8701 10.3534 -2.2809 28.7344 -9.2784 -19.4560 -15.8701 10.3534 -2.2809 147.3321 -37.6502 -9.4758 -11.2162 -36.7460 29.8942 28.5327 43.2353 0.8821 -25.9765 -1025.7329 -611.5901 -412.7729 -339.7766 175.0163 -97.1792 13.9542 17.7919 -25.3764 -286.0400 -451.5783 -154.8738 -41.5767 21.8054 -6.6038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.231030 3.629720 3.017278 3.146085 2.336924 2.120492 3.580755 4.152645 4.984281 4.987798 5.231804 5.548002 3.706635 3.478805 3.450434 1.702075 2.200614 2.238982 0.992954 1.576700 0.000000 7.556918 8.519320 7.385579 2.075630 7.496807 3.623416 4.724384 5.640722 3.049841 3.377283 4.769939 3.700699 6.748117 6.964385 0.965903 1.563336 3.159336 3.738734 4.329300 5.188355 4.427680 7.072320 6.873241 7.445054 5.015393 5.395368 5.755999 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.73D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 1.83714353e+00 6.51970105e-01 -3.32024519e-02 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 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 1 0.001274052 0.001760294 -0.000527524 -0.002924308 -0.000691891 -0.002591846 -0.000252485 -0.000172190 0.003956548 -0.002118134 -0.000869966 -0.001865709 -0.000265060 -0.002881400 -0.001050637 -0.001018594 -0.001468878 -0.002562548 -0.001541636 -0.000557581 0.002727385 0.001545084 -0.001954785 -0.001492675 -0.000647614 0.000397085 0.000006848 0.000645322 0.002890494 -0.000235495 -0.001837988 0.002954504 -0.001551345 -0.000201384 -0.000350172 0.001728611 0.001520652 0.000854448 -0.000139792 -0.000154700 0.000319432 -0.000031065 0.001384002 0.001678838 0.000604690 0.000301727 -0.000243666 0.000116379 -0.000429534 -0.000587880 0.002798907 0.003340865 0.000911905 -0.000564341 -0.000364564 -0.001733880 0.001783313 -0.001386472 -0.000420989 -0.001253877 0.002642020 -0.000273013 -0.000599587 0.001231323 -0.001021702 -0.001808771 -0.001178760 -0.002245951 0.002275471 -0.002063605 0.002498726 -0.001873566 0.001454592 -0.001849135 0.000347199 0.001283191 0.001967821 -0.001016836 0.000408854 0.000429993 0.000102977 -0.000646846 0.000659541 0.002717285 0.003956548 0.001576945 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.765781760301 -688.765782677505 -0.000000917204 -688.765782682888 -0.000000005383 -688.765782686058 -0.000000003170 -688.765782686373 -0.000000000315 -688.765782686382 -0.000000000009 -688.765782686 6 6.863495975143e+02 -2.796906440690e+03 8.307083368245e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT14021.800S Tue Aug 1 12:23:57 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H -0.641398 0.329013 0.326171 0.546494 0.335415 0.426987 -0.695461 0.353827 -0.666187 0.447758 0.372939 0.460838 -0.778888 0.461526 -0.756242 0.457404 -0.743795 0.325497 -0.701590 0.412116 0.347089 -0.733650 0.431095 0.316903 -0.788294 0.355154 0.466219 0.333059 1.00000 -19.17588 -19.14223 -19.14051 -19.13704 -19.13695 -19.13548 -19.12876 -19.12873 -19.12818 -1.08146 -1.03533 -1.03208 -1.02900 -1.02513 -1.02249 -1.01040 -1.00827 -1.00779 -0.57792 -0.56647 -0.55217 -0.54780 -0.54459 -0.54347 -0.54231 -0.53697 -0.53550 -0.53353 -0.44789 -0.43783 -0.43297 -0.41494 -0.41071 -0.40670 -0.40009 -0.39095 -0.38081 -0.34534 -0.33817 -0.33697 -0.33578 -0.33369 -0.33054 -0.32826 -0.32717 0.00070 0.02197 0.04054 0.05241 0.06260 0.06809 0.08263 0.08643 0.10313 0.11116 0.12027 0.12384 0.12581 0.12798 0.13877 0.14426 0.15250 0.15789 0.16192 0.16536 0.17297 0.17525 0.18633 0.18950 0.19253 0.20137 0.20910 0.21317 0.21810 0.22577 0.22998 0.24318 0.24415 0.25343 0.25728 0.26422 0.26802 0.27392 0.27744 0.28241 0.28889 0.29166 0.29320 0.29812 0.30052 0.31462 0.33417 0.34080 0.34960 0.37369 0.40219 0.43507 0.45027 0.46065 0.46473 0.49059 0.49481 0.50370 0.51425 0.51703 0.52787 0.54999 0.55576 0.56096 0.58281 0.58751 0.59525 0.60756 0.62119 0.63207 0.63859 0.66198 0.66268 0.67732 0.90842 0.92830 0.93050 0.94060 0.95129 0.95730 0.97169 0.97962 0.99107 1.00256 1.01851 1.02398 1.02657 1.03026 1.04161 1.04996 1.05833 1.07281 1.07583 1.08012 1.08458 1.09204 1.09971 1.11042 1.11550 1.13411 1.14782 1.18040 1.20804 1.22329 1.23933 1.25732 1.26423 1.28082 1.28424 1.29665 1.31157 1.31834 1.32481 1.32937 1.34658 1.36129 1.36736 1.38267 1.39816 1.41397 1.41907 1.43692 1.46958 1.48098 1.50762 1.52479 1.54612 1.55270 1.57024 1.58673 1.59330 1.59980 1.61571 1.62005 1.62962 1.63088 1.65495 1.69921 1.70692 1.71204 1.73655 1.76588 1.77657 1.78420 1.84690 1.85812 1.88466 1.96770 2.00613 2.02223 2.02593 2.03271 2.04001 2.04836 2.08746 2.16306 2.23334 2.24212 2.25742 2.26795 2.29192 2.30185 2.33405 2.36584 2.38120 2.40158 2.47089 2.54329 2.55309 2.56520 2.57717 2.57910 2.59120 2.61592 2.62667 2.68721 2.69987 2.71595 2.72723 2.73685 2.76567 2.77755 2.80645 2.83453 2.87836 2.91985 3.08228 3.08745 3.08892 3.09152 3.10219 3.10696 3.11303 3.12464 3.13326 3.13610 3.13819 3.14989 3.16195 3.17821 3.19597 3.20437 3.26118 3.27737 3.28786 3.29548 3.30662 3.30784 3.31658 3.32419 3.33330 3.35814 3.47824 3.65075 3.66864 3.68586 3.69412 3.70588 3.71465 3.72833 3.74643 3.86056 3.87172 3.88897 3.89673 3.90372 3.91602 3.92244 3.92563 3.93883 3.94277 4.95772 4.96869 4.97650 4.98561 5.00918 5.01596 5.04503 5.05019 5.15161 5.35747 5.37022 5.38776 5.39234 5.41351 5.43329 5.46106 5.48452 5.59128 5.63885 5.64926 5.65371 5.65903 5.66897 5.67276 5.68414 5.71464 5.74791 49.84785 49.85431 49.87299 49.88961 49.89860 49.90940 49.92762 49.92917 49.96835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H -0.651329 0.330572 0.328183 0.537995 0.334322 0.419251 -0.702520 0.351839 -0.642808 0.460715 0.385895 0.460990 -0.775016 0.457961 -0.747667 0.440087 -0.740271 0.324649 -0.731592 0.422852 0.357115 -0.740920 0.430266 0.320045 -0.773326 0.359686 0.450067 0.332958 1.00000 1.83375654e+00 8.19515972e-01 -1.24276131e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6609 2.0830 -0.0316 5.1053 -1.6719 -40.6370 -52.1834 -16.8796 9.2459 -1.5661 29.8255 -9.1396 -20.6859 -16.8796 9.2459 -1.5661 178.2323 -35.9281 -1.0671 -8.2285 -41.8535 30.4992 26.6458 44.8774 -6.8071 -23.5491 -996.4030 -592.7921 -415.9584 -403.7777 151.6381 -98.2526 3.2311 17.2197 -18.2103 -278.1430 -482.9308 -146.5030 -33.9411 21.3087 -9.8093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7657827 4.439E-9 8.211E-6 24.188512,-12.2356419,-11.9528701,11.9741734,1.8554361,2.7658172 C01 [X(H19O9)] -1.2601405 -0.4104349 -1.5093088 -0.000001070 0.000008694 -0.000001655 -0.000000135 0.000009952 -0.000003710 -0.000004312 0.000012814 -0.000004303 0.000007809 -0.000002775 0.000008368 -0.000009794 0.000000779 -0.000002077 -0.000009388 -0.000007461 0.000003138 0.000004420 0.000009465 -0.000005841 -0.000005035 -0.000007615 0.000008597 0.000005019 -0.000000639 -0.000015787 -0.000006432 0.000003157 0.000002686 -0.000008736 -0.000019594 0.000010358 -0.000006144 0.000009335 0.000008653 -0.000001507 0.000007971 0.000015177 -0.000004022 0.000002775 -0.000006699 -0.000010290 0.000010310 -0.000004257 0.000014313 -0.000012787 -0.000007178 -0.000001883 -0.000016802 0.000007427 -0.000005296 0.000002334 0.000005979 0.000009513 0.000009440 -0.000001829 -0.000006274 0.000008936 -0.000007116 -0.000001094 -0.000015104 -0.000004003 0.000019555 0.000002909 0.000009680 0.000005300 0.000006177 -0.000010274 -0.000005608 -0.000005357 0.000000488 0.000007895 0.000001952 -0.000016416 0.000005224 -0.000003072 0.000009326 0.000007525 -0.000014579 -0.000000838 0.000000446 -0.000001214 0.000002109 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6342,-.4207,-.3638;-5.3718,-.7746,-.8778;-4.8401,-.652,.5515;.6845,1.5686,1.5757;-2.3749,-2.3945,-1.4159;3.0709,-.5312,1.1529;2.095,-1.1244,-.2164;2.5014,-1.7756,-.8016;-.0324,1.3443,.8707;-.266,.3408,.9707;1.8572,-.3595,-.7814;.4028,1.4015,-.041;-2.2309,-1.4884,-1.1144;-3.1182,-1.1465,-.8529;1.8023,1.8628,2.5645;2.4606,1.1376,2.4141;3.4936,-.1613,1.9596;4.3548,.164,1.6698;-.4443,-1.1665,.9469;-1.0984,-1.3461,.2325;.4264,-1.3911,.5578;-.9695,.1412,-2.9512;-1.4625,-.4358,-2.3251;-1.6019,.8163,-3.2271;1.0521,1.1302,-1.4798;1.4997,1.8645,-1.9188;.3215,.8294,-2.0812;1.4977,1.7622,3.4756; Gaussian 16 GINC-CIBELES2-142 LAMSABHI Optimization basicity/ CONF130 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6342,-.4207,-.3638;-5.3718,-.7746,-.8778;-4.8401,-.652,.5515;.6845,1.5686,1.5757;-2.3749,-2.3945,-1.4159;3.0709,-.5312,1.1529;2.095,-1.1244,-.2164;2.5014,-1.7756,-.8016;-.0324,1.3443,.8707;-.266,.3408,.9707;1.8572,-.3595,-.7814;.4028,1.4015,-.041;-2.2309,-1.4884,-1.1144;-3.1182,-1.1465,-.8529;1.8023,1.8628,2.5645;2.4606,1.1376,2.4141;3.4936,-.1613,1.9596;4.3548,.164,1.6698;-.4443,-1.1665,.9469;-1.0984,-1.3461,.2325;.4264,-1.3911,.5578;-.9695,.1412,-2.9512;-1.4625,-.4358,-2.3251;-1.6019,.8163,-3.2271;1.0521,1.1302,-1.4798;1.4997,1.8645,-1.9188;.3215,.8294,-2.0812;1.4977,1.7622,3.4756; Optimization basicity/ CONF130 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 28 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 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 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 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 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/basicity/water/CONF130/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 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 9 15 13 7 17 8 11 21 10 12 19 25 25 14 20 23 16 28 17 18 20 21 23 24 27 26 27 0.9662 0.9662 1.7506 1.0302 1.521 0.9657 1.7831 0.983 0.9653 0.9802 1.8586 1.0352 1.0118 1.5179 1.8317 1.6017 0.9862 1.7655 1.7789 0.991 0.9659 1.7207 0.9652 0.9851 0.9798 0.9838 0.9654 1.7021 0.9655 0.993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 8 8 11 4 4 10 7 5 5 5 14 14 20 4 4 16 6 6 16 10 10 20 7 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 14 14 8 11 21 11 21 21 10 12 12 25 14 20 23 20 23 23 16 28 28 16 18 18 20 21 21 19 24 27 27 12 26 27 26 27 27 104.6928 111.1385 110.4832 117.3597 108.4074 102.6624 106.2109 122.2559 97.7192 107.5803 107.7574 103.826 163.9532 105.8959 114.1704 114.0272 110.2978 111.3449 101.2106 104.3559 111.181 106.0425 104.0425 105.3122 111.1362 105.6882 97.4396 105.0852 158.4842 105.2914 106.9735 111.1164 88.4742 126.0226 107.9317 117.8775 107.2825 107.2296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 9 9 1 15 13 13 22 9 7 9 9 1 15 13 13 22 4 6 10 12 14 16 20 23 27 4 6 10 12 14 16 20 23 27 15 17 19 25 13 17 19 22 25 15 17 19 25 13 17 19 22 25 6 4 1 1 4 5 12 4 19 6 4 1 1 4 5 12 4 19 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.0181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9553 183.976 173.9642 176.0215 173.3727 173.665 176.3474 172.1273 178.5439 176.6752 171.4444 192.2235 182.0289 176.4223 179.4766 177.0119 178.3084 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 2 2 2 3 3 3 8 8 11 11 21 21 10 10 12 12 6 8 21 6 8 11 4 4 12 12 4 4 4 10 10 10 7 7 7 5 5 14 14 23 23 5 5 14 14 20 20 4 4 28 28 10 20 23 23 23 24 24 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 11 11 11 21 21 21 19 19 19 19 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 17 17 17 17 21 21 25 25 25 25 25 25 5 20 23 5 20 23 16 18 16 18 16 18 16 28 16 28 25 25 25 19 19 19 20 21 20 21 11 26 27 11 26 27 12 26 27 10 21 10 21 10 21 24 27 24 27 24 27 6 18 6 18 7 7 11 12 26 11 12 26 -31.5239 -156.4402 93.7135 85.1983 -39.7181 -149.5644 169.1281 52.5225 47.5674 -69.0382 -54.0129 -170.6185 48.8306 -64.9062 -61.6343 -175.3711 -81.0892 151.9572 25.0666 73.9765 -151.6943 -36.943 -177.2738 -70.4117 -65.3136 41.5485 67.5273 -62.4021 174.6622 -43.6656 -173.595 63.4693 18.7355 142.7198 -88.947 169.5326 68.4981 -70.0474 -171.082 46.8768 -54.1577 113.3284 -128.5966 -7.6318 110.4433 -124.4409 -6.3659 8.6384 120.3878 125.2792 -122.9714 -5.7865 102.733 53.6504 -38.3691 -167.2218 167.4059 75.3863 -53.4664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00027 0.00045 0.00051 0.00063 0.00102 0.00183 0.00230 0.00241 0.00275 0.00303 0.00324 0.00334 0.00439 0.00481 0.00500 0.00574 0.00619 0.00701 0.00783 0.00807 0.00839 0.00921 0.00979 0.01114 0.01201 0.01224 0.01330 0.01350 0.01411 0.01445 0.01490 0.01500 0.01563 0.01623 0.01721 0.01774 0.01872 0.01892 0.01972 0.01983 0.02029 0.02069 0.02215 0.02371 0.02421 0.03106 0.03192 0.03415 0.04526 0.04803 0.04854 0.05143 0.05351 0.05833 0.06055 0.06524 0.06763 0.07808 0.29324 0.33295 0.34357 0.41428 0.41557 0.43532 0.44017 0.44948 0.45395 0.45645 0.45915 0.52273 0.52425 0.52475 0.52552 0.52607 0.52614 0.52656 0.52690 Angle between quadratic step and forces= 74.66 degrees. 1 2 3 0.00239151 0.00000341 0.00000000 0.00000261 0.00000061 0.00000061 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 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 1.82587 1.82594 3.30808 1.94686 2.87437 1.82497 3.36961 1.85752 1.82408 1.85230 3.51229 1.95622 1.91209 2.86845 3.46149 3.02683 1.86359 3.33631 3.36154 1.87266 1.82529 3.25158 1.82396 1.86161 1.85149 1.85918 1.82436 3.21646 1.82446 1.87641 1.82723 1.93973 1.92830 2.04831 1.89207 1.79180 1.85373 2.13377 1.70552 1.87763 1.88072 1.81210 2.86152 1.84823 1.99265 1.99015 1.92506 1.94333 1.76646 1.82135 1.94047 1.85079 1.81588 1.83804 1.93969 1.84461 1.70064 1.83408 2.76607 1.83768 1.86704 1.93935 1.54417 2.19951 1.88376 2.05735 1.87243 1.87151 3.08955 3.01864 3.21099 3.03625 3.07215 3.02592 3.03103 3.07784 3.00419 3.11618 3.08356 2.99227 3.35493 3.17700 3.07915 3.13246 3.08944 3.11207 -0.55020 -2.73040 1.63561 1.48699 -0.69321 -2.61039 2.95184 0.91669 0.83021 -1.20494 -0.94270 -2.97785 0.85225 -1.13283 -1.07572 -3.06080 -1.41527 2.65215 0.43749 1.29113 -2.64757 -0.64478 -3.09401 -1.22892 -1.13994 0.72516 1.17857 -1.08912 3.04843 -0.76211 -3.02980 1.10775 0.32700 2.49093 -1.55242 2.95890 1.19552 -1.22256 -2.98594 0.81815 -0.94523 1.97795 -2.24443 -0.13320 1.92760 -2.17190 -0.11111 0.15077 2.10116 2.18653 -2.14626 -0.10099 1.79303 0.93638 -0.66967 -2.91857 2.92178 1.31574 -0.93316 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00012 0.00006 -0.00027 0.00001 -0.00018 0.00002 -0.00001 -0.00003 -0.00012 0.00017 -0.00014 -0.00071 -0.00019 0.00070 -0.00000 -0.00081 0.00046 0.00009 0.00001 -0.00036 0.00001 0.00003 -0.00000 -0.00004 0.00000 -0.00022 -0.00001 -0.00001 -0.00001 -0.00029 0.00038 0.00028 0.00047 -0.00091 0.00005 0.00036 -0.00024 -0.00015 0.00005 0.00001 0.00012 -0.00002 0.00045 -0.00021 0.00059 0.00174 -0.00247 -0.00032 0.00009 -0.00003 0.00008 -0.00004 -0.00175 0.00004 0.00074 0.00032 -0.00061 -0.00006 0.00162 0.00079 0.00034 0.00134 -0.00166 0.00005 -0.00046 0.00010 -0.00035 0.00030 0.00014 -0.00050 0.00018 0.00033 0.00023 0.00045 -0.00009 -0.00011 0.00006 0.00071 0.00080 -0.00034 -0.00002 -0.00058 -0.00042 -0.00002 0.00012 -0.00066 0.00101 0.00009 -0.00069 0.00097 -0.00111 0.00079 -0.00172 0.00018 -0.00128 0.00062 -0.00147 -0.00127 -0.00133 -0.00114 0.00013 -0.00053 -0.00084 -0.00407 -0.00433 -0.00428 -0.00224 -0.00161 -0.00211 -0.00147 -0.00008 -0.00206 -0.00175 0.00022 -0.00176 -0.00145 0.00143 0.00240 0.00192 0.00117 0.00016 0.00176 0.00076 0.00273 0.00172 -0.00413 -0.00219 -0.00524 -0.00330 -0.00534 -0.00340 0.00142 0.00079 0.00142 0.00079 0.00476 0.00512 0.00279 0.00301 0.00321 0.00411 0.00433 0.00453 -0.00000 0.00000 0.00012 0.00006 -0.00027 0.00001 -0.00018 0.00002 -0.00001 -0.00003 -0.00012 0.00017 -0.00014 -0.00071 -0.00019 0.00070 -0.00000 -0.00081 0.00047 0.00009 0.00001 -0.00036 0.00001 0.00003 -0.00000 -0.00004 0.00000 -0.00022 -0.00001 -0.00001 -0.00001 -0.00029 0.00038 0.00028 0.00047 -0.00091 0.00005 0.00036 -0.00024 -0.00014 0.00005 0.00001 0.00012 -0.00002 0.00045 -0.00021 0.00059 0.00174 -0.00247 -0.00032 0.00009 -0.00003 0.00008 -0.00004 -0.00175 0.00004 0.00074 0.00032 -0.00061 -0.00006 0.00162 0.00079 0.00034 0.00134 -0.00166 0.00005 -0.00046 0.00010 -0.00035 0.00030 0.00014 -0.00050 0.00018 0.00032 0.00023 0.00045 -0.00009 -0.00011 0.00006 0.00071 0.00080 -0.00034 -0.00002 -0.00058 -0.00042 -0.00002 0.00012 -0.00066 0.00101 0.00009 -0.00069 0.00097 -0.00111 0.00079 -0.00172 0.00018 -0.00128 0.00062 -0.00147 -0.00127 -0.00133 -0.00114 0.00013 -0.00053 -0.00083 -0.00407 -0.00433 -0.00428 -0.00224 -0.00161 -0.00211 -0.00148 -0.00008 -0.00206 -0.00175 0.00021 -0.00176 -0.00145 0.00143 0.00240 0.00192 0.00116 0.00016 0.00176 0.00076 0.00273 0.00172 -0.00414 -0.00219 -0.00524 -0.00330 -0.00534 -0.00340 0.00142 0.00079 0.00142 0.00079 0.00476 0.00512 0.00279 0.00301 0.00321 0.00411 0.00433 0.00453 1.82587 1.82594 3.30820 1.94693 2.87409 1.82498 3.36943 1.85754 1.82407 1.85226 3.51217 1.95639 1.91195 2.86774 3.46130 3.02753 1.86359 3.33550 3.36201 1.87275 1.82530 3.25122 1.82397 1.86164 1.85149 1.85914 1.82436 3.21624 1.82444 1.87640 1.82723 1.93944 1.92867 2.04859 1.89253 1.79089 1.85378 2.13413 1.70528 1.87749 1.88077 1.81211 2.86164 1.84822 1.99310 1.98994 1.92565 1.94508 1.76399 1.82103 1.94057 1.85076 1.81597 1.83800 1.93794 1.84465 1.70139 1.83440 2.76546 1.83762 1.86866 1.94013 1.54450 2.20085 1.88210 2.05741 1.87198 1.87161 3.08920 3.01894 3.21113 3.03575 3.07233 3.02625 3.03125 3.07829 3.00410 3.11607 3.08362 2.99298 3.35574 3.17667 3.07913 3.13188 3.08902 3.11205 -0.55007 -2.73105 1.63662 1.48708 -0.69390 -2.60942 2.95073 0.91748 0.82849 -1.20476 -0.94399 -2.97723 0.85078 -1.13410 -1.07706 -3.06194 -1.41514 2.65163 0.43666 1.28706 -2.65189 -0.64906 -3.09626 -1.23052 -1.14205 0.72368 1.17849 -1.09118 3.04668 -0.76189 -3.03156 1.10630 0.32842 2.49334 -1.55050 2.96007 1.19568 -1.22080 -2.98519 0.82088 -0.94351 1.97382 -2.24663 -0.13844 1.92430 -2.17724 -0.11450 0.15219 2.10196 2.18795 -2.14546 -0.09623 1.79815 0.93917 -0.66666 -2.91536 2.92589 1.32007 -0.92864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.007611 0.002391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.223396e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.0945478497 28 28 28 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) -0.0242691180 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966207 0.000000 0.966246 1.529960 0.000000 6.000676 6.941903 6.041634 0.000000 3.179188 3.448900 3.603343 5.832332 0.000000 7.853800 8.686973 7.934780 3.206682 6.303026 0.000000 6.767490 7.504185 6.993425 3.528920 4.799152 1.783123 0.000000 7.276284 7.936945 7.549223 4.487369 4.953652 2.386061 0.965263 0.000000 5.080942 6.004718 5.215451 1.030236 4.969323 3.636965 3.435335 4.353165 0.000000 4.630528 5.543486 4.699294 1.666507 4.198171 3.453804 3.021590 3.908763 1.035187 0.000000 6.505163 7.241611 6.834934 3.263225 4.738686 2.290004 0.980193 1.555887 3.033572 2.840442 0.000000 5.366252 6.227570 5.661817 1.649560 4.900628 3.504230 3.045376 3.882869 1.011833 1.611222 2.400952 0.000000 2.734856 3.229694 3.206679 5.008165 0.965730 5.845204 4.433049 4.751280 4.098534 3.399116 4.254196 4.054688 0.000000 1.750562 2.284283 2.276380 5.265953 1.557838 6.535038 5.251877 5.654869 4.323950 3.697550 5.037761 4.421428 0.986170 0.000000 7.430880 8.382934 7.382245 1.521050 7.170579 3.055030 4.091753 5.005753 2.550275 3.022397 4.017006 2.993281 6.405579 6.704114 0.000000 7.776966 8.708612 7.744137 2.010738 7.108178 2.178914 3.488483 4.339226 2.939347 3.186343 3.579948 3.214256 6.430850 6.856555 0.990968 0.000000 8.457377 9.328624 8.466059 3.321284 7.128871 0.982959 2.760230 3.348876 3.985618 3.919811 3.198450 3.999731 6.631791 7.252320 2.706206 1.720663 0.000000 9.234776 10.098510 9.298585 3.931047 7.833095 1.548840 3.213231 3.647657 4.612968 4.676814 3.538417 4.480713 7.338551 7.995454 3.194072 2.256103 0.965199 0.000000 4.453083 5.269167 4.443481 3.024932 3.289095 3.578070 2.793325 3.479227 2.545437 1.517918 2.989138 2.878907 2.746734 3.223237 4.103688 3.987398 4.188404 5.032325 0.000000 3.703299 4.452197 3.818942 3.671312 2.333636 4.346753 3.232330 3.769863 2.963401 2.020697 3.276718 3.142923 1.765500 2.301626 4.914187 4.857370 5.047060 5.838137 0.985121 0.000000 5.234615 6.005064 5.318146 3.140450 3.570685 2.843762 1.858625 2.510220 2.791127 1.910273 2.214649 2.856159 3.141175 3.822805 4.062959 3.738656 3.589570 4.368910 0.979765 1.559740 0.000000 4.521149 4.951601 5.280120 5.026516 3.280591 5.798309 4.297802 4.510127 4.114833 3.989396 3.598436 3.455533 2.760547 3.267717 6.408495 6.445442 6.642756 7.049963 4.144943 3.516305 4.075400 0.000000 3.729202 4.182402 4.441830 4.882957 2.344334 5.714654 4.192355 4.452867 3.927644 3.591136 3.661851 3.474480 1.778853 2.326774 6.312670 6.350214 6.557174 7.082362 3.503759 2.739062 3.576487 0.983837 0.000000 4.350137 4.718307 5.188409 5.372256 3.766656 6.544950 5.147595 5.425711 4.419734 4.430818 4.396588 3.809585 3.189223 3.433482 6.799002 6.959195 7.336392 7.738774 4.763826 4.110813 4.828278 0.965408 1.549492 0.000000 5.998830 6.727447 6.482386 3.108680 4.916598 3.710446 2.786945 3.317266 2.597490 2.892383 1.831743 1.601730 4.215379 4.792523 4.178032 4.140826 4.411217 4.664947 3.661041 3.699900 3.301582 2.688843 3.080602 3.193065 0.000000 6.727982 7.434181 7.254556 3.600563 5.779705 4.200416 3.490798 3.937203 3.224793 3.713319 2.523388 2.223466 5.080028 5.614921 4.493496 4.497296 4.808498 4.890949 4.601960 4.656847 4.228948 3.183135 3.772376 3.525711 0.965460 0.000000 5.391831 6.036173 5.980640 3.748526 4.255231 4.457569 3.231030 3.629720 3.017278 3.146085 2.336924 2.120492 3.580755 4.152645 4.984281 4.987798 5.231804 5.548002 3.706635 3.478805 3.450434 1.702075 2.200614 2.238982 0.992954 1.576700 0.000000 7.556918 8.519320 7.385579 2.075630 7.496807 3.623416 4.724384 5.640722 3.049841 3.377283 4.769939 3.700699 6.748117 6.964385 0.965903 1.563336 3.159336 3.738734 4.329300 5.188355 4.427680 7.072320 6.873241 7.445054 5.015393 5.395368 5.755999 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3394,-1.7062,-.2103;5.2768,-1.5431,-.0424;4.1757,-2.5878,.1496;-1.5656,-1.2546,-1.1773;3.1484,.4413,1.8089;-3.1133,.4036,1.0894;-1.5571,1.2446,1.3142;-1.5484,2.013,1.8982;-.5893,-.9257,-1.1667;-.2395,-1.0163,-.1967;-1.2476,1.5618,.4399;-.5983,.0731,-1.3283;2.7254,.145,.9929;3.3375,-.5192,.5971;-3.0306,-1.6633,-1.1588;-3.4162,-1.1609,-.3966;-3.8988,-.1621,.9187;-4.5991,.4473,.6543;.2069,-.9204,1.251;1.1233,-.5598,1.2239;-.358,-.1622,1.508;2.0868,2.1742,-.7664;2.3643,1.4565,-.1533;2.6399,2.0673,-1.5504;-.5125,1.6697,-1.2344;-.8582,2.1847,-1.9742;.4461,1.9081,-1.1326;-3.1292,-2.5987,-.9391; 1.0296090 0.4027280 0.3670826 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= 312 RedAO= T EigKep= 1.73D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.765782686388 -688.765782686 1 6.863495985349e+02 -2.796906468652e+03 8.307083637662e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.69D+01 1.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.20D+00 1.26D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D-02 1.15D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.00D-05 4.16D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.48D-08 2.02D-05. 43 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.62D-11 4.48D-07. 5 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.12D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 468 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.250 0.898 94.030 0.745 0.896 92.790 91.851 0.479 88.512 0.673 0.526 86.853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4280.200S Tue Aug 1 12:32:54 2023 -19.17588 -19.14223 -19.14051 -19.13704 -19.13695 -19.13548 -19.12876 -19.12873 -19.12818 -1.08146 -1.03533 -1.03208 -1.02900 -1.02513 -1.02249 -1.01040 -1.00827 -1.00779 -0.57792 -0.56647 -0.55217 -0.54780 -0.54459 -0.54347 -0.54231 -0.53697 -0.53550 -0.53353 -0.44789 -0.43783 -0.43297 -0.41494 -0.41071 -0.40670 -0.40009 -0.39095 -0.38081 -0.34534 -0.33817 -0.33697 -0.33578 -0.33369 -0.33054 -0.32826 -0.32717 0.00070 0.02197 0.04054 0.05241 0.06260 0.06809 0.08263 0.08643 0.10313 0.11116 0.12027 0.12384 0.12581 0.12798 0.13877 0.14426 0.15250 0.15789 0.16192 0.16536 0.17297 0.17525 0.18633 0.18950 0.19253 0.20137 0.20910 0.21317 0.21810 0.22577 0.22998 0.24318 0.24415 0.25343 0.25728 0.26422 0.26802 0.27392 0.27744 0.28241 0.28889 0.29166 0.29320 0.29812 0.30052 0.31462 0.33417 0.34080 0.34960 0.37369 0.40219 0.43507 0.45027 0.46065 0.46473 0.49059 0.49481 0.50370 0.51425 0.51703 0.52787 0.54999 0.55576 0.56096 0.58281 0.58751 0.59525 0.60756 0.62119 0.63207 0.63859 0.66198 0.66268 0.67732 0.90842 0.92830 0.93050 0.94060 0.95129 0.95730 0.97169 0.97962 0.99107 1.00256 1.01851 1.02398 1.02657 1.03026 1.04161 1.04996 1.05833 1.07281 1.07583 1.08012 1.08458 1.09204 1.09971 1.11042 1.11550 1.13411 1.14782 1.18040 1.20804 1.22329 1.23933 1.25732 1.26423 1.28082 1.28424 1.29665 1.31157 1.31834 1.32481 1.32937 1.34658 1.36129 1.36736 1.38267 1.39816 1.41397 1.41907 1.43692 1.46958 1.48098 1.50762 1.52479 1.54612 1.55270 1.57024 1.58673 1.59330 1.59980 1.61571 1.62005 1.62962 1.63088 1.65495 1.69921 1.70692 1.71204 1.73655 1.76588 1.77657 1.78420 1.84690 1.85812 1.88466 1.96770 2.00613 2.02223 2.02593 2.03271 2.04001 2.04836 2.08746 2.16306 2.23334 2.24212 2.25742 2.26795 2.29192 2.30185 2.33405 2.36584 2.38120 2.40158 2.47089 2.54329 2.55309 2.56520 2.57717 2.57910 2.59120 2.61592 2.62667 2.68721 2.69987 2.71595 2.72723 2.73685 2.76567 2.77755 2.80645 2.83453 2.87836 2.91985 3.08228 3.08745 3.08892 3.09152 3.10219 3.10696 3.11303 3.12464 3.13326 3.13610 3.13819 3.14989 3.16195 3.17821 3.19597 3.20437 3.26118 3.27737 3.28786 3.29548 3.30662 3.30784 3.31658 3.32419 3.33330 3.35814 3.47824 3.65075 3.66864 3.68586 3.69412 3.70588 3.71465 3.72833 3.74643 3.86056 3.87172 3.88897 3.89673 3.90372 3.91602 3.92244 3.92563 3.93883 3.94277 4.95772 4.96869 4.97650 4.98561 5.00918 5.01596 5.04503 5.05019 5.15161 5.35747 5.37022 5.38776 5.39234 5.41351 5.43329 5.46106 5.48452 5.59128 5.63885 5.64926 5.65371 5.65903 5.66897 5.67276 5.68414 5.71464 5.74791 49.84785 49.85431 49.87299 49.88961 49.89860 49.90940 49.92762 49.92917 49.96835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H -0.651329 0.330572 0.328183 0.537995 0.334322 0.419251 -0.702520 0.351839 -0.642808 0.460715 0.385895 0.460990 -0.775016 0.457961 -0.747667 0.440087 -0.740271 0.324649 -0.731593 0.422852 0.357116 -0.740920 0.430266 0.320045 -0.773327 0.359686 0.450067 0.332958 1.00000 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 0.007426 0.035214 0.816893 0.017267 0.025379 0.003629 0.048375 0.009391 0.036427 1.00000 1.83375648e+00 8.19516073e-01 -1.24276302e-02 9.92496948e+01 8.97793435e-01 9.40296642e+01 7.44589569e-01 8.95594890e-01 9.27897420e+01 -19.1996 -15.0878 -2.6809 -0.0014 -0.0005 0.0008 18.3642 24.2880 31.5739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1955 21.5304 30.6007 32.1828 47.8013 58.3064 65.8939 78.0900 101.6441 118.5503 143.8226 172.7824 180.1973 183.7933 202.6431 210.8454 233.2952 242.4263 252.8955 262.5078 274.6491 275.3370 289.3991 295.0551 304.2796 311.4138 323.8362 328.6515 336.8574 375.9668 380.9428 400.3912 413.5840 489.3548 506.0134 531.1216 556.0204 642.0583 701.9358 732.9482 740.0399 761.1747 804.3175 806.5872 850.7461 907.2548 912.4803 1055.7199 1384.9962 1590.2181 1591.1153 1607.3151 1612.5269 1623.0256 1624.8824 1635.5770 1649.3253 1713.2777 1755.1449 2412.5868 2577.9087 2919.5205 3231.8463 3275.0147 3354.2658 3394.4561 3433.3736 3451.1992 3494.9725 3538.5271 3777.0794 3819.0793 3821.7617 3825.9653 3827.2863 3828.5327 3832.0606 3855.0418 5.2317 5.1017 4.8666 5.3170 5.3854 5.3242 6.2378 5.7062 6.2146 6.2751 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7657827 8.447E-10 8.211E-6 0.2310586 0.2543786 -688.5114041 -688.5104599 -688.5886907 24.1885115,-12.2356418,-11.9528697,11.9741736,1.8554364,2.7658169 C01 [X(H19O9)] -1.2601404 -0.4104348 -1.5093089 -0.8927253 0.199319 0.0361946 0.220261 -0.8193049 -0.0685096 0.0413341 -0.0697352 -0.7386966 0.3310548 -0.0538397 -0.0088846 -0.0614105 0.4137452 -0.0084801 0.030691 0.0082146 0.3987501 0.3535537 -0.0408545 0.0554545 -0.0423881 0.4166781 0.0408019 0.0169828 0.0238061 0.369539 0.9831966 0.190493 0.6417859 0.1789525 0.4449737 0.2223595 0.6441594 0.2322975 1.0332129 0.3394668 -0.0769921 -0.0129802 -0.0236941 0.3541486 -0.0195815 0.0039728 -0.0091123 0.4116932 0.5409816 0.1223074 0.2977521 0.1099825 0.5005208 0.1731285 0.2871943 0.1597316 0.7253707 -1.0974301 -0.0170241 -0.1170356 -0.0118296 -0.9673087 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-0.000016391 0.000005234 -0.000003056 0.000009320 0.000007497 -0.000014591 -0.000000855 0.000000447 -0.000001214 0.000002105 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6342,-.4207,-.3638;-5.3718,-.7746,-.8778;-4.8401,-.652,.5515;.6845,1.5686,1.5757;-2.3749,-2.3945,-1.4159;3.0709,-.5312,1.1529;2.095,-1.1244,-.2164;2.5014,-1.7756,-.8016;-.0324,1.3443,.8707;-.266,.3408,.9707;1.8572,-.3595,-.7814;.4028,1.4015,-.041;-2.2309,-1.4884,-1.1144;-3.1182,-1.1465,-.8529;1.8023,1.8628,2.5645;2.4606,1.1376,2.4141;3.4936,-.1613,1.9596;4.3548,.164,1.6698;-.4443,-1.1665,.9469;-1.0984,-1.3461,.2325;.4264,-1.3911,.5578;-.9695,.1412,-2.9512;-1.4625,-.4358,-2.3251;-1.6019,.8163,-3.2271;1.0521,1.1302,-1.4798;1.4997,1.8645,-1.9188;.3215,.8294,-2.0812;1.4977,1.7622,3.4756; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6342,-.4207,-.3638;-5.3718,-.7746,-.8778;-4.8401,-.652,.5515;.6845,1.5686,1.5757;-2.3749,-2.3945,-1.4159;3.0709,-.5312,1.1529;2.095,-1.1244,-.2164;2.5014,-1.7756,-.8016;-.0324,1.3443,.8707;-.266,.3408,.9707;1.8572,-.3595,-.7814;.4028,1.4015,-.041;-2.2309,-1.4884,-1.1144;-3.1182,-1.1465,-.8529;1.8023,1.8628,2.5645;2.4606,1.1376,2.4141;3.4936,-.1613,1.9596;4.3548,.164,1.6698;-.4443,-1.1665,.9469;-1.0984,-1.3461,.2325;.4264,-1.3911,.5578;-.9695,.1412,-2.9512;-1.4625,-.4358,-2.3251;-1.6019,.8163,-3.2271;1.0521,1.1302,-1.4798;1.4997,1.8645,-1.9188;.3215,.8294,-2.0812;1.4977,1.7622,3.4756; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF130 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.0945478497 28 28 28 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) -0.0242691180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966207 0.000000 0.966246 1.529960 0.000000 6.000676 6.941903 6.041634 0.000000 3.179188 3.448900 3.603343 5.832332 0.000000 7.853800 8.686973 7.934780 3.206682 6.303026 0.000000 6.767490 7.504185 6.993425 3.528920 4.799152 1.783123 0.000000 7.276284 7.936945 7.549223 4.487369 4.953652 2.386061 0.965263 0.000000 5.080942 6.004718 5.215451 1.030236 4.969323 3.636965 3.435335 4.353165 0.000000 4.630528 5.543486 4.699294 1.666507 4.198171 3.453804 3.021590 3.908763 1.035187 0.000000 6.505163 7.241611 6.834934 3.263225 4.738686 2.290004 0.980193 1.555887 3.033572 2.840442 0.000000 5.366252 6.227570 5.661817 1.649560 4.900628 3.504230 3.045376 3.882869 1.011833 1.611222 2.400952 0.000000 2.734856 3.229694 3.206679 5.008165 0.965730 5.845204 4.433049 4.751280 4.098534 3.399116 4.254196 4.054688 0.000000 1.750562 2.284283 2.276380 5.265953 1.557838 6.535038 5.251877 5.654869 4.323950 3.697550 5.037761 4.421428 0.986170 0.000000 7.430880 8.382934 7.382245 1.521050 7.170579 3.055030 4.091753 5.005753 2.550275 3.022397 4.017006 2.993281 6.405579 6.704114 0.000000 7.776966 8.708612 7.744137 2.010738 7.108178 2.178914 3.488483 4.339226 2.939347 3.186343 3.579948 3.214256 6.430850 6.856555 0.990968 0.000000 8.457377 9.328624 8.466059 3.321284 7.128871 0.982959 2.760230 3.348876 3.985618 3.919811 3.198450 3.999731 6.631791 7.252320 2.706206 1.720663 0.000000 9.234776 10.098510 9.298585 3.931047 7.833095 1.548840 3.213231 3.647657 4.612968 4.676814 3.538417 4.480713 7.338551 7.995454 3.194072 2.256103 0.965199 0.000000 4.453083 5.269167 4.443481 3.024932 3.289095 3.578070 2.793325 3.479227 2.545437 1.517918 2.989138 2.878907 2.746734 3.223237 4.103688 3.987398 4.188404 5.032325 0.000000 3.703299 4.452197 3.818942 3.671312 2.333636 4.346753 3.232330 3.769863 2.963401 2.020697 3.276718 3.142923 1.765500 2.301626 4.914187 4.857370 5.047060 5.838137 0.985121 0.000000 5.234615 6.005064 5.318146 3.140450 3.570685 2.843762 1.858625 2.510220 2.791127 1.910273 2.214649 2.856159 3.141175 3.822805 4.062959 3.738656 3.589570 4.368910 0.979765 1.559740 0.000000 4.521149 4.951601 5.280120 5.026516 3.280591 5.798309 4.297802 4.510127 4.114833 3.989396 3.598436 3.455533 2.760547 3.267717 6.408495 6.445442 6.642756 7.049963 4.144943 3.516305 4.075400 0.000000 3.729202 4.182402 4.441830 4.882957 2.344334 5.714654 4.192355 4.452867 3.927644 3.591136 3.661851 3.474480 1.778853 2.326774 6.312670 6.350214 6.557174 7.082362 3.503759 2.739062 3.576487 0.983837 0.000000 4.350137 4.718307 5.188409 5.372256 3.766656 6.544950 5.147595 5.425711 4.419734 4.430818 4.396588 3.809585 3.189223 3.433482 6.799002 6.959195 7.336392 7.738774 4.763826 4.110813 4.828278 0.965408 1.549492 0.000000 5.998830 6.727447 6.482386 3.108680 4.916598 3.710446 2.786945 3.317266 2.597490 2.892383 1.831743 1.601730 4.215379 4.792523 4.178032 4.140826 4.411217 4.664947 3.661041 3.699900 3.301582 2.688843 3.080602 3.193065 0.000000 6.727982 7.434181 7.254556 3.600563 5.779705 4.200416 3.490798 3.937203 3.224793 3.713319 2.523388 2.223466 5.080028 5.614921 4.493496 4.497296 4.808498 4.890949 4.601960 4.656847 4.228948 3.183135 3.772376 3.525711 0.965460 0.000000 5.391831 6.036173 5.980640 3.748526 4.255231 4.457569 3.231030 3.629720 3.017278 3.146085 2.336924 2.120492 3.580755 4.152645 4.984281 4.987798 5.231804 5.548002 3.706635 3.478805 3.450434 1.702075 2.200614 2.238982 0.992954 1.576700 0.000000 7.556918 8.519320 7.385579 2.075630 7.496807 3.623416 4.724384 5.640722 3.049841 3.377283 4.769939 3.700699 6.748117 6.964385 0.965903 1.563336 3.159336 3.738734 4.329300 5.188355 4.427680 7.072320 6.873241 7.445054 5.015393 5.395368 5.755999 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3394,-1.7062,-.2103;5.2768,-1.5431,-.0424;4.1757,-2.5878,.1496;-1.5656,-1.2546,-1.1773;3.1484,.4413,1.8089;-3.1133,.4036,1.0894;-1.5571,1.2446,1.3142;-1.5484,2.013,1.8982;-.5893,-.9257,-1.1667;-.2395,-1.0163,-.1967;-1.2476,1.5618,.4399;-.5983,.0731,-1.3283;2.7254,.145,.9929;3.3375,-.5192,.5971;-3.0306,-1.6633,-1.1588;-3.4162,-1.1609,-.3966;-3.8988,-.1621,.9187;-4.5991,.4473,.6543;.2069,-.9204,1.251;1.1233,-.5598,1.2239;-.358,-.1622,1.508;2.0868,2.1742,-.7664;2.3643,1.4565,-.1533;2.6399,2.0673,-1.5504;-.5125,1.6697,-1.2344;-.8582,2.1847,-1.9742;.4461,1.9081,-1.1326;-3.1292,-2.5987,-.9391; 1.0296090 0.4027280 0.3670826 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= 312 RedAO= T EigKep= 1.73D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.765782686393 -688.765782686 1 6.863495972701e+02 -2.796906468464e+03 8.307083648429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT81.700S Tue Aug 1 12:33:04 2023 -19.17588 -19.14223 -19.14051 -19.13704 -19.13695 -19.13548 -19.12876 -19.12873 -19.12818 -1.08146 -1.03533 -1.03208 -1.02900 -1.02513 -1.02249 -1.01040 -1.00827 -1.00779 -0.57792 -0.56647 -0.55217 -0.54780 -0.54459 -0.54347 -0.54231 -0.53697 -0.53550 -0.53353 -0.44789 -0.43783 -0.43297 -0.41494 -0.41071 -0.40670 -0.40009 -0.39095 -0.38081 -0.34534 -0.33817 -0.33697 -0.33578 -0.33369 -0.33054 -0.32826 -0.32717 0.00070 0.02197 0.04054 0.05241 0.06260 0.06809 0.08263 0.08643 0.10313 0.11116 0.12027 0.12384 0.12581 0.12798 0.13877 0.14426 0.15250 0.15789 0.16192 0.16536 0.17297 0.17525 0.18633 0.18950 0.19253 0.20137 0.20910 0.21317 0.21810 0.22577 0.22998 0.24318 0.24415 0.25343 0.25728 0.26422 0.26802 0.27392 0.27744 0.28241 0.28889 0.29166 0.29320 0.29812 0.30052 0.31462 0.33417 0.34080 0.34960 0.37369 0.40219 0.43507 0.45027 0.46065 0.46473 0.49059 0.49481 0.50370 0.51425 0.51703 0.52787 0.54999 0.55576 0.56096 0.58281 0.58751 0.59525 0.60756 0.62119 0.63207 0.63859 0.66198 0.66268 0.67732 0.90842 0.92830 0.93050 0.94060 0.95129 0.95730 0.97169 0.97962 0.99107 1.00256 1.01851 1.02398 1.02657 1.03026 1.04161 1.04996 1.05833 1.07281 1.07583 1.08012 1.08458 1.09204 1.09971 1.11042 1.11550 1.13411 1.14782 1.18040 1.20804 1.22329 1.23933 1.25732 1.26423 1.28082 1.28424 1.29665 1.31157 1.31834 1.32481 1.32937 1.34658 1.36129 1.36736 1.38267 1.39816 1.41397 1.41907 1.43692 1.46958 1.48098 1.50762 1.52479 1.54612 1.55270 1.57024 1.58673 1.59330 1.59980 1.61571 1.62005 1.62962 1.63088 1.65495 1.69921 1.70692 1.71204 1.73655 1.76588 1.77657 1.78420 1.84690 1.85812 1.88466 1.96770 2.00613 2.02223 2.02593 2.03271 2.04001 2.04836 2.08746 2.16306 2.23334 2.24212 2.25742 2.26795 2.29192 2.30185 2.33405 2.36584 2.38120 2.40158 2.47089 2.54329 2.55309 2.56520 2.57717 2.57910 2.59120 2.61592 2.62667 2.68721 2.69987 2.71595 2.72723 2.73685 2.76567 2.77755 2.80645 2.83453 2.87836 2.91985 3.08228 3.08745 3.08892 3.09152 3.10219 3.10696 3.11303 3.12464 3.13326 3.13610 3.13819 3.14989 3.16195 3.17821 3.19597 3.20437 3.26118 3.27737 3.28786 3.29548 3.30662 3.30784 3.31658 3.32419 3.33330 3.35814 3.47824 3.65075 3.66864 3.68586 3.69412 3.70588 3.71465 3.72833 3.74643 3.86056 3.87172 3.88897 3.89673 3.90372 3.91602 3.92244 3.92563 3.93883 3.94277 4.95772 4.96869 4.97650 4.98561 5.00918 5.01596 5.04503 5.05019 5.15161 5.35747 5.37022 5.38776 5.39234 5.41351 5.43329 5.46106 5.48452 5.59128 5.63885 5.64926 5.65371 5.65903 5.66897 5.67276 5.68414 5.71464 5.74791 49.84785 49.85431 49.87299 49.88961 49.89860 49.90940 49.92762 49.92917 49.96835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H -0.651329 0.330572 0.328183 0.537995 0.334322 0.419251 -0.702520 0.351839 -0.642808 0.460715 0.385895 0.460990 -0.775016 0.457961 -0.747667 0.440087 -0.740271 0.324649 -0.731592 0.422852 0.357115 -0.740920 0.430266 0.320045 -0.773326 0.359686 0.450067 0.332958 1.00000 4.6609 2.0830 -0.0316 5.1053 -1.6719 -40.6370 -52.1834 -16.8796 9.2459 -1.5661 29.8255 -9.1396 -20.6859 -16.8796 9.2459 -1.5661 178.2323 -35.9281 -1.0671 -8.2285 -41.8535 30.4992 26.6458 44.8774 -6.8071 -23.5491 -996.4030 -592.7921 -415.9584 -403.7777 151.6381 -98.2526 3.2311 17.2197 -18.2103 -278.1430 -482.9308 -146.5030 -33.9410 21.3087 -9.8093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-142 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF130 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7657827 RMSD=1.035e-09 Dipole=-1.2601405,-0.4104348,-1.5093088 Quadrupole=24.1885124,-12.2356419,-11.9528705,11.9741734,1.855436,2.7658171 PG=C01 [X(H19O9)] 0 -4.6342433464 -0.4207134229 -0.3637873865 0 -5.371841876 -0.7746487849 -0.8778252433 0 -4.8401146306 -0.6519773385 0.5515083524 0 0.6844963229 1.5686007909 1.5757369835 0 -2.3749371552 -2.394524744 -1.4158518896 0 3.0709163539 -0.5311751356 1.1529498974 0 2.0949515812 -1.1243746072 -0.2164052448 0 2.5013637475 -1.775606356 -0.8016052812 0 -0.0324016183 1.3442592352 0.8706731366 0 -0.2660398789 0.3407515868 0.970663335 0 1.8572145462 -0.3594680688 -0.781362353 0 0.4028078168 1.4015294048 -0.040984082 0 -2.2309055998 -1.4884340034 -1.1143727083 0 -3.1181714149 -1.1465273059 -0.8528554693 0 1.8022623582 1.8628393467 2.5644811813 0 2.4605714035 1.1375610685 2.4140863385 0 3.4935856508 -0.1613008014 1.9596416422 0 4.3548433558 0.1640243806 1.6698007012 0 -0.444266806 -1.1664792968 0.9468925409 0 -1.0983628737 -1.346134159 0.2325081737 0 0.4264209799 -1.3910606686 0.5577852336 0 -0.9694638895 0.1411746404 -2.9511528543 0 -1.4624724881 -0.4357881043 -2.3250603322 0 -1.6019491087 0.8163192651 -3.2271131435 0 1.052135345 1.1302469887 -1.4798443625 0 1.4997260279 1.8644662808 -1.9188180153 0 0.3215271549 0.8293521018 -2.0812030169 0 1.4977302575 1.7622102294 3.4755808826 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6342,-.4207,-.3638;-5.3718,-.7746,-.8778;-4.8401,-.652,.5515;.6845,1.5686,1.5757;-2.3749,-2.3945,-1.4159;3.0709,-.5312,1.1529;2.095,-1.1244,-.2164;2.5014,-1.7756,-.8016;-.0324,1.3443,.8707;-.266,.3408,.9707;1.8572,-.3595,-.7814;.4028,1.4015,-.041;-2.2309,-1.4884,-1.1144;-3.1182,-1.1465,-.8529;1.8023,1.8628,2.5645;2.4606,1.1376,2.4141;3.4936,-.1613,1.9596;4.3548,.164,1.6698;-.4443,-1.1665,.9469;-1.0984,-1.3461,.2325;.4264,-1.3911,.5578;-.9695,.1412,-2.9512;-1.4625,-.4358,-2.3251;-1.6019,.8163,-3.2271;1.0521,1.1302,-1.4798;1.4997,1.8645,-1.9188;.3215,.8294,-2.0812;1.4977,1.7622,3.4756; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF130 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.0945478497 28 28 28 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) -0.0242691180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966207 0.000000 0.966246 1.529960 0.000000 6.000676 6.941903 6.041634 0.000000 3.179188 3.448900 3.603343 5.832332 0.000000 7.853800 8.686973 7.934780 3.206682 6.303026 0.000000 6.767490 7.504185 6.993425 3.528920 4.799152 1.783123 0.000000 7.276284 7.936945 7.549223 4.487369 4.953652 2.386061 0.965263 0.000000 5.080942 6.004718 5.215451 1.030236 4.969323 3.636965 3.435335 4.353165 0.000000 4.630528 5.543486 4.699294 1.666507 4.198171 3.453804 3.021590 3.908763 1.035187 0.000000 6.505163 7.241611 6.834934 3.263225 4.738686 2.290004 0.980193 1.555887 3.033572 2.840442 0.000000 5.366252 6.227570 5.661817 1.649560 4.900628 3.504230 3.045376 3.882869 1.011833 1.611222 2.400952 0.000000 2.734856 3.229694 3.206679 5.008165 0.965730 5.845204 4.433049 4.751280 4.098534 3.399116 4.254196 4.054688 0.000000 1.750562 2.284283 2.276380 5.265953 1.557838 6.535038 5.251877 5.654869 4.323950 3.697550 5.037761 4.421428 0.986170 0.000000 7.430880 8.382934 7.382245 1.521050 7.170579 3.055030 4.091753 5.005753 2.550275 3.022397 4.017006 2.993281 6.405579 6.704114 0.000000 7.776966 8.708612 7.744137 2.010738 7.108178 2.178914 3.488483 4.339226 2.939347 3.186343 3.579948 3.214256 6.430850 6.856555 0.990968 0.000000 8.457377 9.328624 8.466059 3.321284 7.128871 0.982959 2.760230 3.348876 3.985618 3.919811 3.198450 3.999731 6.631791 7.252320 2.706206 1.720663 0.000000 9.234776 10.098510 9.298585 3.931047 7.833095 1.548840 3.213231 3.647657 4.612968 4.676814 3.538417 4.480713 7.338551 7.995454 3.194072 2.256103 0.965199 0.000000 4.453083 5.269167 4.443481 3.024932 3.289095 3.578070 2.793325 3.479227 2.545437 1.517918 2.989138 2.878907 2.746734 3.223237 4.103688 3.987398 4.188404 5.032325 0.000000 3.703299 4.452197 3.818942 3.671312 2.333636 4.346753 3.232330 3.769863 2.963401 2.020697 3.276718 3.142923 1.765500 2.301626 4.914187 4.857370 5.047060 5.838137 0.985121 0.000000 5.234615 6.005064 5.318146 3.140450 3.570685 2.843762 1.858625 2.510220 2.791127 1.910273 2.214649 2.856159 3.141175 3.822805 4.062959 3.738656 3.589570 4.368910 0.979765 1.559740 0.000000 4.521149 4.951601 5.280120 5.026516 3.280591 5.798309 4.297802 4.510127 4.114833 3.989396 3.598436 3.455533 2.760547 3.267717 6.408495 6.445442 6.642756 7.049963 4.144943 3.516305 4.075400 0.000000 3.729202 4.182402 4.441830 4.882957 2.344334 5.714654 4.192355 4.452867 3.927644 3.591136 3.661851 3.474480 1.778853 2.326774 6.312670 6.350214 6.557174 7.082362 3.503759 2.739062 3.576487 0.983837 0.000000 4.350137 4.718307 5.188409 5.372256 3.766656 6.544950 5.147595 5.425711 4.419734 4.430818 4.396588 3.809585 3.189223 3.433482 6.799002 6.959195 7.336392 7.738774 4.763826 4.110813 4.828278 0.965408 1.549492 0.000000 5.998830 6.727447 6.482386 3.108680 4.916598 3.710446 2.786945 3.317266 2.597490 2.892383 1.831743 1.601730 4.215379 4.792523 4.178032 4.140826 4.411217 4.664947 3.661041 3.699900 3.301582 2.688843 3.080602 3.193065 0.000000 6.727982 7.434181 7.254556 3.600563 5.779705 4.200416 3.490798 3.937203 3.224793 3.713319 2.523388 2.223466 5.080028 5.614921 4.493496 4.497296 4.808498 4.890949 4.601960 4.656847 4.228948 3.183135 3.772376 3.525711 0.965460 0.000000 5.391831 6.036173 5.980640 3.748526 4.255231 4.457569 3.231030 3.629720 3.017278 3.146085 2.336924 2.120492 3.580755 4.152645 4.984281 4.987798 5.231804 5.548002 3.706635 3.478805 3.450434 1.702075 2.200614 2.238982 0.992954 1.576700 0.000000 7.556918 8.519320 7.385579 2.075630 7.496807 3.623416 4.724384 5.640722 3.049841 3.377283 4.769939 3.700699 6.748117 6.964385 0.965903 1.563336 3.159336 3.738734 4.329300 5.188355 4.427680 7.072320 6.873241 7.445054 5.015393 5.395368 5.755999 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3394,-1.7062,-.2103;5.2768,-1.5431,-.0424;4.1757,-2.5878,.1496;-1.5656,-1.2546,-1.1773;3.1484,.4413,1.8089;-3.1133,.4036,1.0894;-1.5571,1.2446,1.3142;-1.5484,2.013,1.8982;-.5893,-.9257,-1.1667;-.2395,-1.0163,-.1967;-1.2476,1.5618,.4399;-.5983,.0731,-1.3283;2.7254,.145,.9929;3.3375,-.5192,.5971;-3.0306,-1.6633,-1.1588;-3.4162,-1.1609,-.3966;-3.8988,-.1621,.9187;-4.5991,.4473,.6543;.2069,-.9204,1.251;1.1233,-.5598,1.2239;-.358,-.1622,1.508;2.0868,2.1742,-.7664;2.3643,1.4565,-.1533;2.6399,2.0673,-1.5504;-.5125,1.6697,-1.2344;-.8582,2.1847,-1.9742;.4461,1.9081,-1.1326;-3.1292,-2.5987,-.9391; 1.0296090 0.4027280 0.3670826 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= 312 RedAO= T EigKep= 1.73D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.765782686394 -688.765782686 1 6.863495972701e+02 -2.796906468464e+03 8.307083648429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1678.100S Tue Aug 1 12:37:03 2023 -19.17588 -19.14223 -19.14051 -19.13704 -19.13695 -19.13548 -19.12876 -19.12873 -19.12818 -1.08146 -1.03533 -1.03208 -1.02900 -1.02513 -1.02249 -1.01040 -1.00827 -1.00779 -0.57792 -0.56647 -0.55217 -0.54780 -0.54459 -0.54347 -0.54231 -0.53697 -0.53550 -0.53353 -0.44789 -0.43783 -0.43297 -0.41494 -0.41071 -0.40670 -0.40009 -0.39095 -0.38081 -0.34534 -0.33817 -0.33697 -0.33578 -0.33369 -0.33054 -0.32826 -0.32717 0.00070 0.02197 0.04054 0.05241 0.06260 0.06809 0.08263 0.08643 0.10313 0.11116 0.12027 0.12384 0.12581 0.12798 0.13877 0.14426 0.15250 0.15789 0.16192 0.16536 0.17297 0.17525 0.18633 0.18950 0.19253 0.20137 0.20910 0.21317 0.21810 0.22577 0.22998 0.24318 0.24415 0.25343 0.25728 0.26422 0.26802 0.27392 0.27744 0.28241 0.28889 0.29166 0.29320 0.29812 0.30052 0.31462 0.33417 0.34080 0.34960 0.37369 0.40219 0.43507 0.45027 0.46065 0.46473 0.49059 0.49481 0.50370 0.51425 0.51703 0.52787 0.54999 0.55576 0.56096 0.58281 0.58751 0.59525 0.60756 0.62119 0.63207 0.63859 0.66198 0.66268 0.67732 0.90842 0.92830 0.93050 0.94060 0.95129 0.95730 0.97169 0.97962 0.99107 1.00256 1.01851 1.02398 1.02657 1.03026 1.04161 1.04996 1.05833 1.07281 1.07583 1.08012 1.08458 1.09204 1.09971 1.11042 1.11550 1.13411 1.14782 1.18040 1.20804 1.22329 1.23933 1.25732 1.26423 1.28082 1.28424 1.29665 1.31157 1.31834 1.32481 1.32937 1.34658 1.36129 1.36736 1.38267 1.39816 1.41397 1.41907 1.43692 1.46958 1.48098 1.50762 1.52479 1.54612 1.55270 1.57024 1.58673 1.59330 1.59980 1.61571 1.62005 1.62962 1.63088 1.65495 1.69921 1.70692 1.71204 1.73655 1.76588 1.77657 1.78420 1.84690 1.85812 1.88466 1.96770 2.00613 2.02223 2.02593 2.03271 2.04001 2.04836 2.08746 2.16306 2.23334 2.24212 2.25742 2.26795 2.29192 2.30185 2.33405 2.36584 2.38120 2.40158 2.47089 2.54329 2.55309 2.56520 2.57717 2.57910 2.59120 2.61592 2.62667 2.68721 2.69987 2.71595 2.72723 2.73685 2.76567 2.77755 2.80645 2.83453 2.87836 2.91985 3.08228 3.08745 3.08892 3.09152 3.10219 3.10696 3.11303 3.12464 3.13326 3.13610 3.13819 3.14989 3.16195 3.17821 3.19597 3.20437 3.26118 3.27737 3.28786 3.29548 3.30662 3.30784 3.31658 3.32419 3.33330 3.35814 3.47824 3.65075 3.66864 3.68586 3.69412 3.70588 3.71465 3.72833 3.74643 3.86056 3.87172 3.88897 3.89673 3.90372 3.91602 3.92244 3.92563 3.93883 3.94277 4.95772 4.96869 4.97650 4.98561 5.00918 5.01596 5.04503 5.05019 5.15161 5.35747 5.37022 5.38776 5.39234 5.41351 5.43329 5.46106 5.48452 5.59128 5.63885 5.64926 5.65371 5.65903 5.66897 5.67276 5.68414 5.71464 5.74791 49.84785 49.85431 49.87299 49.88961 49.89860 49.90940 49.92762 49.92917 49.96835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H -0.651329 0.330572 0.328183 0.537995 0.334322 0.419251 -0.702520 0.351839 -0.642808 0.460715 0.385895 0.460990 -0.775016 0.457961 -0.747667 0.440087 -0.740271 0.324649 -0.731592 0.422852 0.357115 -0.740920 0.430266 0.320045 -0.773326 0.359686 0.450067 0.332958 1.00000 4.6609 2.0830 -0.0316 5.1053 -1.6719 -40.6370 -52.1834 -16.8796 9.2459 -1.5661 29.8255 -9.1396 -20.6859 -16.8796 9.2459 -1.5661 178.2323 -35.9281 -1.0671 -8.2285 -41.8535 30.4992 26.6458 44.8774 -6.8071 -23.5491 -996.4030 -592.7921 -415.9584 -403.7777 151.6381 -98.2526 3.2311 17.2197 -18.2103 -278.1430 -482.9308 -146.5030 -33.9410 21.3087 -9.8093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-142 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF130 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7657827 RMSD=1.035e-09 Dipole=-1.2601405,-0.4104348,-1.5093088 Quadrupole=24.1885124,-12.2356419,-11.9528705,11.9741734,1.855436,2.7658171 PG=C01 [X(H19O9)] 0 -4.6342433464 -0.4207134229 -0.3637873865 0 -5.371841876 -0.7746487849 -0.8778252433 0 -4.8401146306 -0.6519773385 0.5515083524 0 0.6844963229 1.5686007909 1.5757369835 0 -2.3749371552 -2.394524744 -1.4158518896 0 3.0709163539 -0.5311751356 1.1529498974 0 2.0949515812 -1.1243746072 -0.2164052448 0 2.5013637475 -1.775606356 -0.8016052812 0 -0.0324016183 1.3442592352 0.8706731366 0 -0.2660398789 0.3407515868 0.970663335 0 1.8572145462 -0.3594680688 -0.781362353 0 0.4028078168 1.4015294048 -0.040984082 0 -2.2309055998 -1.4884340034 -1.1143727083 0 -3.1181714149 -1.1465273059 -0.8528554693 0 1.8022623582 1.8628393467 2.5644811813 0 2.4605714035 1.1375610685 2.4140863385 0 3.4935856508 -0.1613008014 1.9596416422 0 4.3548433558 0.1640243806 1.6698007012 0 -0.444266806 -1.1664792968 0.9468925409 0 -1.0983628737 -1.346134159 0.2325081737 0 0.4264209799 -1.3910606686 0.5577852336 0 -0.9694638895 0.1411746404 -2.9511528543 0 -1.4624724881 -0.4357881043 -2.3250603322 0 -1.6019491087 0.8163192651 -3.2271131435 0 1.052135345 1.1302469887 -1.4798443625 0 1.4997260279 1.8644662808 -1.9188180153 0 0.3215271549 0.8293521018 -2.0812030169 0 1.4977302575 1.7622102294 3.4755808826 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6342,-.4207,-.3638;-5.3718,-.7746,-.8778;-4.8401,-.652,.5515;.6845,1.5686,1.5757;-2.3749,-2.3945,-1.4159;3.0709,-.5312,1.1529;2.095,-1.1244,-.2164;2.5014,-1.7756,-.8016;-.0324,1.3443,.8707;-.266,.3408,.9707;1.8572,-.3595,-.7814;.4028,1.4015,-.041;-2.2309,-1.4884,-1.1144;-3.1182,-1.1465,-.8529;1.8023,1.8628,2.5645;2.4606,1.1376,2.4141;3.4936,-.1613,1.9596;4.3548,.164,1.6698;-.4443,-1.1665,.9469;-1.0984,-1.3461,.2325;.4264,-1.3911,.5578;-.9695,.1412,-2.9512;-1.4625,-.4358,-2.3251;-1.6019,.8163,-3.2271;1.0521,1.1302,-1.4798;1.4997,1.8645,-1.9188;.3215,.8294,-2.0812;1.4977,1.7622,3.4756; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF130 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 591.0945478497 28 28 28 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) -0.0242691180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966207 0.000000 0.966246 1.529960 0.000000 6.000676 6.941903 6.041634 0.000000 3.179188 3.448900 3.603343 5.832332 0.000000 7.853800 8.686973 7.934780 3.206682 6.303026 0.000000 6.767490 7.504185 6.993425 3.528920 4.799152 1.783123 0.000000 7.276284 7.936945 7.549223 4.487369 4.953652 2.386061 0.965263 0.000000 5.080942 6.004718 5.215451 1.030236 4.969323 3.636965 3.435335 4.353165 0.000000 4.630528 5.543486 4.699294 1.666507 4.198171 3.453804 3.021590 3.908763 1.035187 0.000000 6.505163 7.241611 6.834934 3.263225 4.738686 2.290004 0.980193 1.555887 3.033572 2.840442 0.000000 5.366252 6.227570 5.661817 1.649560 4.900628 3.504230 3.045376 3.882869 1.011833 1.611222 2.400952 0.000000 2.734856 3.229694 3.206679 5.008165 0.965730 5.845204 4.433049 4.751280 4.098534 3.399116 4.254196 4.054688 0.000000 1.750562 2.284283 2.276380 5.265953 1.557838 6.535038 5.251877 5.654869 4.323950 3.697550 5.037761 4.421428 0.986170 0.000000 7.430880 8.382934 7.382245 1.521050 7.170579 3.055030 4.091753 5.005753 2.550275 3.022397 4.017006 2.993281 6.405579 6.704114 0.000000 7.776966 8.708612 7.744137 2.010738 7.108178 2.178914 3.488483 4.339226 2.939347 3.186343 3.579948 3.214256 6.430850 6.856555 0.990968 0.000000 8.457377 9.328624 8.466059 3.321284 7.128871 0.982959 2.760230 3.348876 3.985618 3.919811 3.198450 3.999731 6.631791 7.252320 2.706206 1.720663 0.000000 9.234776 10.098510 9.298585 3.931047 7.833095 1.548840 3.213231 3.647657 4.612968 4.676814 3.538417 4.480713 7.338551 7.995454 3.194072 2.256103 0.965199 0.000000 4.453083 5.269167 4.443481 3.024932 3.289095 3.578070 2.793325 3.479227 2.545437 1.517918 2.989138 2.878907 2.746734 3.223237 4.103688 3.987398 4.188404 5.032325 0.000000 3.703299 4.452197 3.818942 3.671312 2.333636 4.346753 3.232330 3.769863 2.963401 2.020697 3.276718 3.142923 1.765500 2.301626 4.914187 4.857370 5.047060 5.838137 0.985121 0.000000 5.234615 6.005064 5.318146 3.140450 3.570685 2.843762 1.858625 2.510220 2.791127 1.910273 2.214649 2.856159 3.141175 3.822805 4.062959 3.738656 3.589570 4.368910 0.979765 1.559740 0.000000 4.521149 4.951601 5.280120 5.026516 3.280591 5.798309 4.297802 4.510127 4.114833 3.989396 3.598436 3.455533 2.760547 3.267717 6.408495 6.445442 6.642756 7.049963 4.144943 3.516305 4.075400 0.000000 3.729202 4.182402 4.441830 4.882957 2.344334 5.714654 4.192355 4.452867 3.927644 3.591136 3.661851 3.474480 1.778853 2.326774 6.312670 6.350214 6.557174 7.082362 3.503759 2.739062 3.576487 0.983837 0.000000 4.350137 4.718307 5.188409 5.372256 3.766656 6.544950 5.147595 5.425711 4.419734 4.430818 4.396588 3.809585 3.189223 3.433482 6.799002 6.959195 7.336392 7.738774 4.763826 4.110813 4.828278 0.965408 1.549492 0.000000 5.998830 6.727447 6.482386 3.108680 4.916598 3.710446 2.786945 3.317266 2.597490 2.892383 1.831743 1.601730 4.215379 4.792523 4.178032 4.140826 4.411217 4.664947 3.661041 3.699900 3.301582 2.688843 3.080602 3.193065 0.000000 6.727982 7.434181 7.254556 3.600563 5.779705 4.200416 3.490798 3.937203 3.224793 3.713319 2.523388 2.223466 5.080028 5.614921 4.493496 4.497296 4.808498 4.890949 4.601960 4.656847 4.228948 3.183135 3.772376 3.525711 0.965460 0.000000 5.391831 6.036173 5.980640 3.748526 4.255231 4.457569 3.231030 3.629720 3.017278 3.146085 2.336924 2.120492 3.580755 4.152645 4.984281 4.987798 5.231804 5.548002 3.706635 3.478805 3.450434 1.702075 2.200614 2.238982 0.992954 1.576700 0.000000 7.556918 8.519320 7.385579 2.075630 7.496807 3.623416 4.724384 5.640722 3.049841 3.377283 4.769939 3.700699 6.748117 6.964385 0.965903 1.563336 3.159336 3.738734 4.329300 5.188355 4.427680 7.072320 6.873241 7.445054 5.015393 5.395368 5.755999 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3394,-1.7062,-.2103;5.2768,-1.5431,-.0424;4.1757,-2.5878,.1496;-1.5656,-1.2546,-1.1773;3.1484,.4413,1.8089;-3.1133,.4036,1.0894;-1.5571,1.2446,1.3142;-1.5484,2.013,1.8982;-.5893,-.9257,-1.1667;-.2395,-1.0163,-.1967;-1.2476,1.5618,.4399;-.5983,.0731,-1.3283;2.7254,.145,.9929;3.3375,-.5192,.5971;-3.0306,-1.6633,-1.1588;-3.4162,-1.1609,-.3966;-3.8988,-.1621,.9187;-4.5991,.4473,.6543;.2069,-.9204,1.251;1.1233,-.5598,1.2239;-.358,-.1622,1.508;2.0868,2.1742,-.7664;2.3643,1.4565,-.1533;2.6399,2.0673,-1.5504;-.5125,1.6697,-1.2344;-.8582,2.1847,-1.9742;.4461,1.9081,-1.1326;-3.1292,-2.5987,-.9391; 1.0296090 0.4027280 0.3670826 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= 522 RedAO= T EigKep= 1.03D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.773187957576 -688.790018953485 -0.016830995909 -688.790083379525 -0.000064426040 -688.790095957846 -0.000012578321 -688.790102539187 -0.000006581341 -688.790102591297 -0.000000052110 -688.790102620432 -0.000000029134 -688.790102620504 -0.000000000073 -688.790102620620 -0.000000000116 -688.790102621 9 6.862924798781e+02 -2.797003620382e+03 8.308383142185e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1219.400S Tue Aug 1 12:39:36 2023 -19.17549 -19.14192 -19.14024 -19.13683 -19.13674 -19.13521 -19.12877 -19.12863 -19.12806 -1.08054 -1.03449 -1.03126 -1.02809 -1.02426 -1.02158 -1.00943 -1.00734 -1.00687 -0.57692 -0.56558 -0.55127 -0.54689 -0.54361 -0.54242 -0.54126 -0.53605 -0.53453 -0.53260 -0.44782 -0.43791 -0.43303 -0.41510 -0.41107 -0.40685 -0.40015 -0.39117 -0.38103 -0.34563 -0.33844 -0.33726 -0.33600 -0.33395 -0.33081 -0.32861 -0.32742 -0.00048 0.02076 0.03918 0.05057 0.06093 0.06660 0.08094 0.08476 0.10197 0.10970 0.11888 0.12311 0.12471 0.12694 0.13759 0.14272 0.15108 0.15584 0.16000 0.16329 0.17125 0.17327 0.18420 0.18694 0.18968 0.19826 0.20721 0.20966 0.21485 0.22273 0.22644 0.23869 0.24112 0.25044 0.25331 0.25890 0.26512 0.27013 0.27325 0.28026 0.28460 0.28572 0.28880 0.29473 0.29623 0.30776 0.32573 0.33225 0.33870 0.36311 0.39016 0.42103 0.43198 0.44397 0.45195 0.47527 0.47725 0.48276 0.48712 0.49267 0.49663 0.51304 0.51566 0.51953 0.53486 0.53971 0.55134 0.56382 0.56588 0.56954 0.57769 0.59042 0.59488 0.59836 0.61341 0.61731 0.63065 0.63347 0.64528 0.65358 0.67599 0.68294 0.69486 0.70423 0.72254 0.72802 0.73729 0.75366 0.76527 0.77122 0.78565 0.80860 0.81853 0.82329 0.82632 0.83009 0.83701 0.84275 0.84935 0.85659 0.86408 0.86900 0.88084 0.88865 0.89714 0.89882 0.90533 0.91737 0.92197 0.93286 0.94837 0.95044 0.95839 0.96395 0.97167 0.97467 0.99240 0.99659 1.00586 1.00961 1.01839 1.02210 1.02736 1.03153 1.04373 1.05595 1.05803 1.06619 1.07136 1.08508 1.09183 1.10860 1.11235 1.12026 1.12575 1.13492 1.14349 1.14623 1.15755 1.16248 1.16800 1.17425 1.19678 1.20174 1.21776 1.22189 1.23545 1.23806 1.25019 1.26180 1.27519 1.28759 1.29741 1.29943 1.30952 1.31596 1.33240 1.33999 1.34964 1.36977 1.38051 1.39650 1.40386 1.42410 1.44051 1.44998 1.46470 1.46809 1.49771 1.49893 1.51372 1.52666 1.55072 1.55393 1.56094 1.56263 1.56870 1.58125 1.58304 1.59178 1.60360 1.62274 1.64037 1.66445 1.67930 1.69811 1.71414 1.72252 1.74365 1.76580 1.77747 1.78763 1.81709 1.83392 1.87889 1.89903 1.93053 1.94442 1.99307 2.02114 2.05255 2.11214 2.14322 2.17214 2.20544 2.22030 2.22676 2.23225 2.26329 2.31098 2.33488 2.42056 2.67961 2.68979 2.70997 2.71974 2.73741 2.74796 2.75383 2.75768 2.78830 2.80183 2.80970 2.84003 2.84385 2.87471 2.90642 2.92566 2.97542 2.99412 3.00880 3.08055 3.10257 3.12411 3.12947 3.14371 3.16233 3.17581 3.18719 3.18894 3.22044 3.22753 3.25849 3.25865 3.28506 3.28750 3.30742 3.30942 3.32387 3.32786 3.33434 3.34281 3.35104 3.36734 3.37407 3.38057 3.39667 3.39996 3.43577 3.44548 3.45182 3.46206 3.46425 3.47825 3.48570 3.49992 3.50675 3.51444 3.53096 3.54519 3.55371 3.56943 3.57770 3.58850 3.61410 3.64193 3.66347 3.77391 3.78613 3.79625 3.83493 3.85296 3.88998 3.95151 3.96587 3.98044 3.99557 4.00732 4.01329 4.02429 4.02578 4.03036 4.04198 4.05620 4.10760 4.14891 4.15421 4.16767 4.17608 4.20395 4.21719 4.22166 4.23611 4.25405 4.28377 4.29685 4.30866 4.32291 4.33100 4.33821 4.37970 4.41307 4.43610 4.44254 4.55606 4.60720 4.62860 4.64266 4.64611 4.64727 4.65845 4.67020 4.73393 4.75853 4.80774 4.82492 4.82997 4.84789 4.84875 4.86286 4.88051 4.89040 4.92156 5.04520 5.06582 5.07526 5.07984 5.09728 5.10775 5.11973 5.13222 5.14325 5.15430 5.17476 5.17914 5.20408 5.21522 5.22008 5.23347 5.23917 5.25924 5.27663 5.28037 5.29399 5.29842 5.30180 5.32997 5.33620 5.35396 5.37372 5.37755 5.39003 5.39693 5.41667 5.41965 5.42307 5.42867 5.43769 5.44332 5.45269 5.45972 5.46404 5.48275 5.50982 5.53787 5.55247 5.55974 5.56482 5.57564 5.58185 5.58287 5.58593 5.58639 5.59806 5.60566 5.62806 5.63682 5.65099 5.67418 5.68559 5.69538 5.70762 5.71944 5.72330 5.74426 5.76333 5.77760 5.79388 5.82716 5.86309 5.88630 5.92813 5.93500 5.97121 6.72645 6.78956 6.91790 6.92249 6.93647 6.96618 6.97076 6.97895 6.97936 6.98855 6.99086 6.99830 7.01358 7.01731 7.03212 7.06427 7.08236 7.12099 7.16032 14.36489 14.37334 14.38021 14.38472 14.38512 14.38864 14.39174 14.39571 14.39864 14.40294 14.40669 14.40848 14.41232 14.41839 14.42650 14.43129 14.44141 14.44322 14.44709 14.45017 14.46171 14.46248 14.46986 14.48223 14.49815 14.51190 14.52073 14.63850 14.65812 14.66396 14.66763 14.66927 14.67818 14.68670 14.70256 14.84843 14.90188 15.03504 15.03939 15.05156 15.05685 15.06079 15.06246 15.06391 15.06571 49.95665 49.98490 49.99660 50.00424 50.02989 50.03232 50.04644 50.06389 50.08754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H -0.628099 0.307063 0.305748 0.644564 0.297325 0.489000 -0.697559 0.307811 -0.837930 0.613960 0.413829 0.551535 -0.807129 0.516221 -0.825649 0.519521 -0.802813 0.300844 -0.912053 0.508189 0.402949 -0.808256 0.507187 0.297703 -0.779772 0.304676 0.508602 0.302533 1.00000 4.4654 1.9557 -0.1145 4.8762 -2.3222 -40.2561 -51.5847 -16.1334 8.9234 -1.4776 29.0655 -8.8684 -20.1971 -16.1334 8.9234 -1.4776 171.8376 -34.7741 -1.4189 -8.2494 -41.2193 28.9435 25.2195 43.6119 -6.9519 -22.7286 -1016.5788 -588.7251 -413.0459 -388.3377 144.9962 -92.7564 2.5397 17.3919 -17.1821 -282.9971 -477.9523 -145.1060 -32.6846 21.0965 -8.2401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-142 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF130 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7901026 RMSD=4.618e-09 Dipole=-1.2182816,-0.3592305,-1.4377859 Quadrupole=23.4088159,-11.9579024,-11.4509135,11.6022718,1.9488432,2.7575222 PG=C01 [X(H19O9)] 0 -4.6342433464 -0.4207134229 -0.3637873865 0 -5.371841876 -0.7746487849 -0.8778252433 0 -4.8401146306 -0.6519773385 0.5515083524 0 0.6844963229 1.5686007909 1.5757369835 0 -2.3749371552 -2.394524744 -1.4158518896 0 3.0709163539 -0.5311751356 1.1529498974 0 2.0949515812 -1.1243746072 -0.2164052448 0 2.5013637475 -1.775606356 -0.8016052812 0 -0.0324016183 1.3442592352 0.8706731366 0 -0.2660398789 0.3407515868 0.970663335 0 1.8572145462 -0.3594680688 -0.781362353 0 0.4028078168 1.4015294048 -0.040984082 0 -2.2309055998 -1.4884340034 -1.1143727083 0 -3.1181714149 -1.1465273059 -0.8528554693 0 1.8022623582 1.8628393467 2.5644811813 0 2.4605714035 1.1375610685 2.4140863385 0 3.4935856508 -0.1613008014 1.9596416422 0 4.3548433558 0.1640243806 1.6698007012 0 -0.444266806 -1.1664792968 0.9468925409 0 -1.0983628737 -1.346134159 0.2325081737 0 0.4264209799 -1.3910606686 0.5577852336 0 -0.9694638895 0.1411746404 -2.9511528543 0 -1.4624724881 -0.4357881043 -2.3250603322 0 -1.6019491087 0.8163192651 -3.2271131435 0 1.052135345 1.1302469887 -1.4798443625 0 1.4997260279 1.8644662808 -1.9188180153 0 0.3215271549 0.8293521018 -2.0812030169 0 1.4977302575 1.7622102294 3.4755808826