Gaussian 16 GINC-CIBELES07 LAMSABHI Optimization basicity/ CONF159 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:-2.7562,-.5639,-1.4722;-2.9327,.3361,-1.1761;-3.5252,-.8094,-1.9983;2.1183,2.3144,.5133;-.4255,-2.3195,.238;-2.4603,-1.6161,-.0838;-1.6291,-.2582,2.6645;-1.9199,-.9503,2.0381;1.1899,1.9621,.3304;1.0496,1.0755,.8991;-1.5417,-.715,3.5072;1.1202,1.7406,-.6778;.5081,-2.1736,-.0303;.9528,-3.0196,.0861;3.5777,2.8553,.8076;3.5631,3.814,.7096;-2.1263,-2.1314,.6809;-2.6855,-2.9126,.7402;.8848,-.0758,1.6855;-.0192,-.0766,2.087;.8797,-.8533,1.0847;-.105,-.9216,-2.4483;.2128,-1.435,-1.6814;-1.0423,-.7629,-2.2412;1.0395,1.4452,-2.1293;.4356,2.0814,-2.5278;.6093,.5567,-2.2628;3.7566,2.7112,1.7437; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228872/Gau-1739.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228872/" 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/ CONF159 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 1 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 24 9 15 13 17 17 8 11 20 17 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9637 0.9635 1.767 1.889 1.0097 1.584 0.9822 1.7676 0.9808 0.9776 0.9625 1.72 1.811 1.0626 1.0346 1.4039 1.4834 0.9628 1.7677 1.8328 0.9638 0.9639 0.9625 0.9891 0.9826 0.9761 0.9729 1.6522 0.9634 0.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 5 6 6 8 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 24 6 24 24 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 8 18 8 18 18 20 21 21 24 27 27 26 27 27 105.0429 110.2005 112.9305 114.2665 118.3584 96.0371 104.595 97.9373 105.0144 108.3947 108.2469 109.5126 105.9951 97.9592 98.7913 118.881 122.5048 107.5212 107.8669 107.4829 104.4964 100.8483 98.4865 119.2134 106.2918 106.0547 123.3241 109.5945 107.8777 104.0544 103.4292 103.98 104.2841 107.8987 109.4024 105.2447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 13 1 7 9 9 7 13 13 1 22 9 13 1 7 9 9 7 13 13 1 22 4 5 6 8 10 12 20 21 23 24 27 4 5 6 8 10 12 20 21 23 24 27 15 17 17 17 19 25 19 19 22 22 25 15 17 17 17 19 25 19 19 22 22 25 14 20 4 12 1 1 1 2 4 4 7 14 20 4 12 1 1 1 2 4 4 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.7313 169.8842 168.1312 181.6692 181.0739 175.2294 168.7981 175.1262 173.7686 178.8238 180.3103 169.4396 183.5696 175.5594 180.7974 179.5553 185.8026 175.3371 192.7178 169.0638 179.5672 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 24 24 24 2 2 3 3 6 6 11 11 11 20 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 23 23 23 5 5 14 14 23 23 5 5 14 14 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 5 8 18 5 8 18 5 8 18 23 27 23 27 23 27 5 6 18 5 6 18 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 6 8 18 6 8 18 6 8 18 10 20 10 20 10 20 24 27 24 27 24 27 12 26 12 26 -110.1924 -10.1693 125.434 129.8247 -130.1523 5.4511 5.4208 105.4439 -118.9528 107.1751 1.0944 -126.3633 127.5559 -5.9251 -112.0059 -93.4134 164.0353 39.2176 12.4462 -90.1051 145.0772 103.9076 -9.6618 -149.3618 97.0689 -150.4377 -38.2522 90.9695 -156.845 137.8306 -109.0735 -104.1752 8.9207 -111.1957 134.6161 130.8204 16.6322 -137.0827 115.6219 -21.6022 99.7276 -7.5678 -144.7919 -7.9678 -115.2632 107.5127 -112.4958 0.6715 135.5779 -111.2547 -12.076 101.0913 14.4773 120.4481 129.1428 -124.8865 -85.2663 20.7044 -34.7698 -150.3051 73.1354 -42.3999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 593.9564618039 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= 2.73D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 35 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00102 0.00167 0.00196 0.00333 0.00364 0.00431 0.00550 0.00600 0.00768 0.00957 0.01245 0.01355 0.01518 0.01743 0.01952 0.02233 0.02461 0.02725 0.02749 0.03028 0.03062 0.03151 0.03436 0.03584 0.03675 0.03948 0.04114 0.04442 0.04737 0.04952 0.05014 0.05212 0.05310 0.05507 0.05586 0.05754 0.05908 0.06052 0.06307 0.06532 0.06729 0.06965 0.07099 0.07215 0.07508 0.07788 0.07890 0.08217 0.08801 0.09299 0.09567 0.10104 0.10557 0.11035 0.12137 0.13140 0.15110 0.15665 0.35019 0.38992 0.43442 0.44885 0.46444 0.47099 0.47846 0.48934 0.50989 0.51450 0.51741 0.54671 0.54689 0.54773 0.54820 0.54872 0.54914 0.55044 0.56403 -2.44834318e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82637 1.82631 3.38331 3.49882 1.90221 3.05260 1.85815 3.39020 1.85629 1.85566 1.82404 3.34146 3.40693 1.97715 1.93987 2.76780 2.88588 1.82396 3.38731 3.46917 1.82679 1.82693 1.82414 1.86449 1.85743 1.84950 1.84633 3.20662 1.82491 1.87840 1.83934 1.99928 2.03563 2.00640 2.01922 1.56426 1.83647 1.71676 1.93383 1.90940 1.90684 1.90479 1.85600 1.74357 1.66825 2.13577 2.14348 1.81479 1.93638 1.93077 1.83322 1.83680 1.68199 2.11114 1.93053 1.85392 2.03743 1.90244 1.90024 1.81245 1.81975 1.86968 1.89478 1.93308 1.91343 1.84879 3.15243 2.96669 2.98038 2.97963 3.15394 3.14691 2.99419 2.93146 3.13251 3.09367 3.14862 3.13496 2.90999 3.18221 3.09147 3.15986 3.14117 3.20677 3.05707 3.33064 3.01382 3.08145 -2.20921 -0.45974 1.81255 1.89497 -2.63875 -0.36646 -0.15263 1.59684 -2.41406 2.13855 0.17739 -1.93165 2.39037 0.10628 -1.85488 -1.86301 2.54290 0.38793 0.11305 -1.76422 2.36399 1.92699 -0.05420 -2.45554 1.84646 -2.59014 -0.56326 1.60594 -2.65037 2.70436 -1.60984 -1.48672 0.48226 -2.20238 2.04563 1.99371 -0.04147 -2.10639 2.22455 0.00301 1.91431 -0.03793 -2.25947 0.10083 -1.85142 2.21023 -2.04926 -0.08475 2.22341 -2.09526 -0.35538 1.60913 0.05532 2.01310 2.01384 -2.31157 -1.70237 0.25540 -0.31235 -2.41106 1.64504 -0.45367 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00004 -0.00003 0.00021 0.00000 -0.00010 -0.00000 0.00000 -0.00000 0.00023 -0.00005 -0.00008 0.00008 0.00024 -0.00031 -0.00000 0.00033 -0.00011 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00000 0.00004 0.00000 -0.00000 -0.00001 0.00007 0.00031 0.00003 -0.00029 -0.00012 0.00000 -0.00006 0.00009 0.00002 -0.00002 0.00005 0.00001 0.00016 -0.00014 0.00009 -0.00025 0.00015 0.00004 -0.00027 -0.00001 0.00019 -0.00009 0.00006 0.00004 -0.00002 -0.00014 0.00003 -0.00012 -0.00002 0.00001 -0.00010 0.00015 -0.00007 0.00001 -0.00002 0.00000 -0.00003 -0.00009 0.00011 -0.00002 0.00007 -0.00003 -0.00026 -0.00003 0.00020 -0.00001 -0.00016 -0.00001 0.00005 0.00021 0.00009 -0.00002 -0.00004 0.00003 -0.00011 -0.00004 0.00000 -0.00034 -0.00038 -0.00051 -0.00046 -0.00051 -0.00064 -0.00005 -0.00010 -0.00023 0.00005 0.00006 0.00005 0.00006 -0.00004 -0.00003 -0.00020 -0.00040 -0.00023 -0.00007 -0.00027 -0.00010 -0.00013 0.00001 -0.00013 0.00001 0.00031 0.00019 0.00028 0.00015 -0.00003 -0.00010 0.00001 -0.00006 0.00041 0.00045 0.00037 0.00041 0.00036 0.00032 0.00057 0.00012 0.00008 0.00033 -0.00002 -0.00006 0.00019 0.00003 -0.00004 -0.00017 -0.00023 -0.00008 -0.00015 0.00019 0.00035 0.00003 0.00019 0.00003 0.00020 -0.00031 -0.00021 -0.00028 -0.00019 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00006 -0.00001 0.00016 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00000 -0.00006 0.00002 -0.00000 -0.00013 0.00015 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00002 -0.00004 -0.00005 0.00003 0.00005 0.00003 0.00002 -0.00003 -0.00003 0.00005 -0.00008 -0.00000 0.00001 -0.00012 0.00008 0.00000 0.00001 0.00000 -0.00012 0.00008 -0.00001 -0.00003 0.00001 -0.00001 -0.00005 -0.00002 0.00009 -0.00008 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00007 0.00001 0.00001 0.00008 0.00003 -0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00018 -0.00009 0.00010 0.00007 -0.00010 -0.00008 -0.00008 -0.00000 -0.00002 0.00011 0.00004 0.00003 0.00008 -0.00005 -0.00005 -0.00000 -0.00002 0.00001 0.00005 0.00003 0.00006 -0.00005 -0.00007 -0.00003 0.00004 0.00002 0.00002 -0.00000 0.00008 0.00006 -0.00005 -0.00001 -0.00001 -0.00008 -0.00005 -0.00005 0.00014 0.00018 0.00013 0.00017 -0.00001 -0.00004 0.00001 -0.00002 0.00010 0.00006 0.00002 -0.00002 0.00011 0.00003 0.00013 0.00006 -0.00002 0.00004 -0.00011 0.00002 0.00008 -0.00006 0.00002 0.00008 -0.00006 -0.00013 -0.00017 -0.00006 -0.00010 -0.00006 -0.00011 0.00004 -0.00002 0.00013 0.00007 0.00015 0.00009 -0.00015 -0.00028 -0.00015 -0.00027 0.00000 0.00000 0.00007 0.00007 -0.00001 0.00015 -0.00001 0.00006 -0.00000 -0.00000 -0.00000 0.00021 -0.00004 -0.00005 0.00008 0.00018 -0.00028 -0.00000 0.00020 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00007 0.00000 -0.00001 -0.00003 0.00003 0.00026 0.00007 -0.00023 -0.00009 0.00002 -0.00009 0.00006 0.00006 -0.00010 0.00004 0.00003 0.00004 -0.00007 0.00009 -0.00024 0.00015 -0.00008 -0.00019 -0.00002 0.00016 -0.00009 0.00005 -0.00001 -0.00004 -0.00005 -0.00005 -0.00012 -0.00001 0.00002 -0.00009 0.00011 0.00000 0.00001 -0.00001 0.00008 -0.00001 -0.00010 0.00014 -0.00003 0.00012 -0.00007 -0.00008 -0.00013 0.00029 0.00005 -0.00026 -0.00009 -0.00003 0.00021 0.00007 0.00009 -0.00001 0.00006 -0.00003 -0.00009 -0.00005 -0.00034 -0.00040 -0.00050 -0.00042 -0.00048 -0.00058 -0.00010 -0.00016 -0.00026 0.00010 0.00009 0.00006 0.00005 0.00003 0.00002 -0.00025 -0.00041 -0.00024 -0.00015 -0.00032 -0.00014 0.00001 0.00019 -0.00000 0.00018 0.00031 0.00015 0.00028 0.00013 0.00007 -0.00004 0.00003 -0.00008 0.00052 0.00048 0.00050 0.00047 0.00034 0.00035 0.00046 0.00015 0.00017 0.00027 0.00000 0.00002 0.00013 -0.00010 -0.00021 -0.00022 -0.00034 -0.00014 -0.00025 0.00023 0.00033 0.00016 0.00026 0.00018 0.00029 -0.00046 -0.00049 -0.00042 -0.00046 1.82637 1.82632 3.38338 3.49889 1.90219 3.05275 1.85814 3.39026 1.85628 1.85565 1.82404 3.34166 3.40689 1.97710 1.93995 2.76797 2.88559 1.82396 3.38751 3.46921 1.82680 1.82693 1.82415 1.86447 1.85742 1.84950 1.84632 3.20670 1.82491 1.87840 1.83931 1.99931 2.03589 2.00646 2.01899 1.56417 1.83649 1.71666 1.93389 1.90946 1.90674 1.90484 1.85602 1.74361 1.66818 2.13587 2.14324 1.81494 1.93630 1.93058 1.83320 1.83696 1.68190 2.11119 1.93052 1.85387 2.03738 1.90239 1.90012 1.81244 1.81977 1.86959 1.89489 1.93308 1.91345 1.84878 3.15251 2.96668 2.98028 2.97977 3.15391 3.14704 2.99412 2.93138 3.13238 3.09396 3.14868 3.13470 2.90990 3.18219 3.09168 3.15993 3.14126 3.20676 3.05713 3.33061 3.01373 3.08141 -2.20955 -0.46015 1.81205 1.89455 -2.63923 -0.36703 -0.15274 1.59667 -2.41432 2.13865 0.17747 -1.93158 2.39043 0.10631 -1.85486 -1.86325 2.54249 0.38769 0.11290 -1.76454 2.36384 1.92700 -0.05401 -2.45554 1.84664 -2.58983 -0.56310 1.60622 -2.65024 2.70443 -1.60988 -1.48669 0.48218 -2.20186 2.04612 1.99421 -0.04099 -2.10606 2.22490 0.00347 1.91446 -0.03777 -2.25920 0.10083 -1.85139 2.21036 -2.04936 -0.08496 2.22319 -2.09559 -0.35553 1.60888 0.05555 2.01343 2.01400 -2.31131 -1.70219 0.25569 -0.31281 -2.41155 1.64462 -0.45412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001455 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.223865e-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 1 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 24 9 15 13 17 17 8 11 20 17 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9665 0.9664 1.7904 1.8515 1.0066 1.6154 0.9833 1.794 0.9823 0.982 0.9652 1.7682 1.8029 1.0463 1.0265 1.4647 1.5271 0.9652 1.7925 1.8358 0.9667 0.9668 0.9653 0.9866 0.9829 0.9787 0.977 1.6969 0.9657 0.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 5 6 6 8 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 24 6 24 24 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 8 18 8 18 18 20 21 21 24 27 27 26 27 27 105.3865 114.5502 116.6328 114.958 115.6929 89.6254 105.2218 98.363 110.8005 109.4004 109.2539 109.1365 106.3409 99.8994 95.5837 122.3708 122.8125 103.9798 110.9463 110.625 105.0355 105.241 96.3707 120.9596 110.6113 106.2216 116.7361 109.0015 108.8758 103.8458 104.2642 107.1249 108.5631 110.7573 109.6317 105.9281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 13 1 7 9 9 7 13 13 1 22 9 13 1 7 9 9 7 13 13 1 4 5 6 8 10 12 20 21 23 24 27 4 5 6 8 10 12 20 21 23 24 15 17 17 17 19 25 19 19 22 22 25 15 17 17 17 19 25 19 19 22 22 14 20 4 12 1 1 1 2 4 4 7 14 20 4 12 1 1 1 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.6211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.9786 170.763 170.7204 180.7072 180.3049 171.5543 167.9604 179.4795 177.2541 180.4029 179.6203 166.7303 182.3275 177.1281 181.0467 179.976 183.7342 175.1572 190.8318 172.6791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 24 24 24 2 2 3 3 6 6 11 11 11 20 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 23 23 23 5 5 14 14 23 23 5 5 14 14 21 21 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 5 8 18 5 8 18 5 8 18 23 27 23 27 23 27 5 6 18 5 6 18 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 6 8 18 6 8 18 6 8 18 10 20 10 20 10 20 24 27 24 27 24 27 12 26 12 -126.5787 -26.3414 103.8512 108.5736 -151.1891 -20.9965 -8.7453 91.4919 -138.3154 122.53 10.1636 -110.6753 136.9583 6.0894 -106.2769 -106.7425 145.6976 22.2266 6.4773 -101.0826 135.4464 110.4084 -3.1053 -140.6921 105.7942 -148.4038 -32.2722 92.0136 -151.8548 154.9484 -92.2371 -85.183 27.6315 -126.1868 117.2061 114.2312 -2.3759 -120.6875 127.4572 0.1724 109.6819 -2.1734 -129.4582 5.777 -106.0783 126.6369 -117.4139 -4.8555 127.3922 -120.0495 -20.3619 92.1964 3.1699 115.3421 115.3845 -132.4432 -97.5388 14.6335 -17.8961 -138.1434 94.2541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0239173236 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:-2.7562,-.5639,-1.4722;-2.9327,.3361,-1.1761;-3.5252,-.8094,-1.9983;2.1183,2.3144,.5133;-.4255,-2.3195,.238;-2.4603,-1.6161,-.0838;-1.6291,-.2582,2.6645;-1.9199,-.9502,2.0382;1.1899,1.9621,.3304;1.0496,1.0755,.8991;-1.5417,-.715,3.5071;1.1202,1.7406,-.6778;.508,-2.1737,-.0303;.9528,-3.0196,.086;3.5777,2.8553,.8076;3.5631,3.814,.7096;-2.1263,-2.1314,.6809;-2.6855,-2.9126,.7402;.8848,-.0758,1.6855;-.0192,-.0766,2.087;.8797,-.8533,1.0847;-.105,-.9216,-2.4483;.2128,-1.435,-1.6815;-1.0423,-.7629,-2.2412;1.0395,1.4452,-2.1293;.4356,2.0814,-2.5278;.6093,.5567,-2.2627;3.7566,2.7112,1.7437; 0.000000 0.963743 0.000000 0.963516 1.529437 0.000000 5.998998 5.681603 6.922095 0.000000 3.382198 3.916363 4.109711 5.293383 0.000000 1.767001 2.286299 2.334540 6.063744 2.176877 0.000000 4.298408 4.099129 5.063688 5.028837 3.403711 3.176149 0.000000 3.629244 3.607189 4.346257 5.412074 2.710856 2.288703 0.977625 0.000000 5.020123 4.680712 5.944387 1.009743 4.577111 5.128217 4.280711 4.590101 0.000000 4.774401 4.551030 5.733793 1.681067 3.760152 4.530996 3.474296 3.770811 1.062644 0.000000 5.127584 4.997267 5.852652 5.615727 3.808871 3.814559 0.962482 1.535035 4.971955 4.089330 0.000000 4.579153 4.318254 5.461323 1.656561 4.439850 4.943711 4.767100 4.884643 1.034605 1.712910 5.534441 0.000000 3.914827 4.410262 4.690559 4.799097 0.982203 3.020721 3.936740 3.416166 4.207070 3.422558 4.340780 4.014398 0.000000 4.713331 5.286858 5.411283 5.476619 1.553356 3.694304 4.575995 4.042966 4.993364 4.176179 4.820530 4.824038 0.962818 0.000000 7.550301 7.257200 8.470782 1.583981 6.567233 7.566061 6.344504 6.798548 2.593699 3.093133 6.800217 3.080294 5.951082 6.475029 0.000000 7.991243 7.605731 8.885504 2.091562 7.331495 8.148394 6.882091 7.384190 3.034055 3.721962 7.375427 3.491638 6.762598 7.341745 0.963786 0.000000 2.736761 3.191737 3.298946 6.148955 1.767564 0.980789 2.773133 1.810984 5.279787 4.518582 3.214839 5.232412 2.728970 3.259377 7.577484 8.229029 0.000000 3.227391 3.779817 3.553596 7.102766 2.389879 1.552613 3.444454 2.474156 6.240883 5.466305 3.713940 6.176257 3.367230 3.698153 8.514710 9.181071 0.962545 0.000000 4.844192 4.788691 5.792790 2.934078 2.974237 4.085638 2.703950 2.958961 2.466258 1.403929 3.100797 2.989972 2.736179 3.350956 4.076009 4.822460 3.781655 4.656987 0.000000 4.516319 4.393987 5.433162 3.572476 2.935009 3.611313 1.719983 2.092483 2.950255 1.969966 2.177715 3.499278 3.026266 3.689133 4.813582 5.465046 3.261728 4.118931 0.989117 0.000000 4.454382 4.589149 5.376808 3.448894 2.137814 3.619806 3.023902 2.959147 2.931116 1.945086 3.427931 3.145211 1.767683 2.386585 4.594495 5.396705 3.291290 4.131592 0.982552 1.554278 0.000000 2.847721 3.346039 3.451463 4.917907 3.045196 3.408881 5.376201 4.839741 4.208716 4.065266 6.129779 3.423862 2.791139 3.455990 6.199039 6.771480 3.916804 4.559559 4.333949 4.614152 3.668292 0.000000 3.101264 3.645063 3.803232 4.744028 2.207744 3.119427 4.864633 4.314990 4.067214 3.696190 5.524336 3.451792 1.832798 2.486506 5.993691 6.670322 3.396663 4.055608 3.692563 4.012509 2.904239 0.976069 0.000000 1.889038 2.432260 2.495173 5.200638 2.991628 2.718984 4.966375 4.372440 4.361338 4.197278 5.770204 3.658988 3.046618 3.806468 6.612948 7.131968 3.403908 4.026147 4.427697 4.500137 3.842365 0.972906 1.529818 0.000000 4.344590 4.232840 5.092775 2.983744 4.682210 5.079735 5.744854 5.644804 2.517902 3.050897 6.564950 1.483421 4.217150 4.984981 4.129943 4.476532 5.541766 6.410881 4.109725 4.605867 3.954501 2.648227 3.029736 3.036776 0.000000 4.277781 4.027238 4.932006 3.483358 5.268637 5.294359 6.057752 5.965474 2.958399 3.623834 6.939011 2.001776 4.934356 5.754976 4.647188 4.823253 5.882702 6.735000 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3.89469 3.89727 3.90616 3.91586 3.93357 3.93910 3.94354 3.96397 4.95315 4.97400 4.98768 5.00637 5.01427 5.02211 5.04017 5.05174 5.12674 5.35443 5.36241 5.39804 5.40767 5.42732 5.45316 5.48567 5.50715 5.58887 5.60652 5.64843 5.65852 5.66743 5.68425 5.70961 5.73332 5.78002 5.87207 49.84136 49.87632 49.88019 49.89404 49.90982 49.91173 49.92541 49.94283 49.96157 1-A. 3.9777 -2.0913 -3.3154 5.5846 8.8685 -51.3048 -46.1024 7.8030 5.9689 -18.4383 38.3814 -21.7919 -16.5895 7.8030 5.9689 -18.4383 -46.6992 -50.9892 14.0948 15.5160 -46.9158 -57.3949 28.0482 21.5312 -30.6907 -19.7229 -525.7620 -894.1145 -261.1317 276.6250 160.6214 -40.8096 -100.9590 11.9630 -78.8286 -346.6188 -312.3553 -236.3283 -96.6720 -11.6215 22.3556 0 0 0 0 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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4.853535 3.037048 3.235747 5.993913 2.083318 3.664423 4.448814 4.813464 5.335876 4.701912 5.613080 4.007718 4.279626 3.702427 1.696873 2.194378 2.211235 0.994008 1.564447 0.000000 8.584676 8.714302 9.463312 2.155055 6.674149 8.129571 6.642963 7.073998 3.100301 3.362751 7.101527 3.768778 5.961004 6.353218 0.966768 1.534287 7.879836 8.741484 4.162555 4.986051 4.606366 6.571354 6.203886 7.234802 4.990254 5.662979 5.501253 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= 320 320 320 320 320 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= 2.71D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 1.56493364e+00 -8.22797702e-01 -1.30438593e+00 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 0.002562925 -0.001161432 -0.000041634 -0.000370652 0.002928348 0.000874322 -0.002257835 -0.001095195 -0.001900758 -0.002003826 -0.000837486 -0.000296325 -0.001951807 -0.000437573 0.000986112 -0.000695403 0.001170986 -0.002125906 -0.000400749 0.002652910 0.000013871 -0.000742696 -0.002427152 -0.002471953 0.000376269 0.000564145 -0.000556727 0.000311542 0.002203167 -0.000854576 -0.000145316 -0.000738706 0.003415730 0.000382919 0.000601026 0.002442099 0.001302320 0.001256894 -0.001205664 0.001663820 -0.002081446 0.000082505 0.000602411 -0.000896714 -0.001325450 0.000541963 0.003279327 -0.001018832 0.001543153 0.001042649 0.001332324 -0.001554753 -0.002289095 0.000763144 0.000536946 -0.000996961 0.001828186 0.000201091 0.000143826 0.000515159 0.000148910 -0.001495413 -0.000951925 0.000966800 -0.000326811 -0.002536495 0.001107789 -0.001683402 0.002498404 -0.003579204 0.000104625 0.000863934 0.001357295 -0.000040503 -0.001325422 -0.001148907 0.002174011 -0.001661866 -0.000066380 -0.000601594 -0.000493135 0.001311375 -0.001012431 0.003150878 0.003579204 0.001519124 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.765783056247 -688.765783479043 -0.000000422797 -688.765783480553 -0.000000001509 -688.765783483514 -0.000000002961 -688.765783483624 -0.000000000111 -688.765783484 5 6.863518198166e+02 -2.788546744626e+03 8.269166015041e+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) PT16766.300S Tue Aug 1 12:29:44 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 -0.632584 0.314938 0.337585 0.508495 0.401885 0.422228 -0.724549 0.403167 -0.764781 0.539541 0.319774 0.533575 -0.735181 0.350296 -0.634978 0.334724 -0.742622 0.347358 -0.805507 0.447733 0.409726 -0.737821 0.379844 0.376999 -0.776271 0.330122 0.463929 0.332374 1.00000 -19.17100 -19.14962 -19.14929 -19.13635 -19.13457 -19.13387 -19.12802 -19.12721 -19.11892 -1.07554 -1.03986 -1.03571 -1.03034 -1.02400 -1.01946 -1.01697 -1.00484 -1.00106 -0.57539 -0.57267 -0.55209 -0.54976 -0.54929 -0.54332 -0.54100 -0.53686 -0.53186 -0.52719 -0.44740 -0.44427 -0.42472 -0.41697 -0.41357 -0.40496 -0.39345 -0.39084 -0.37786 -0.35033 -0.34318 -0.33742 -0.33580 -0.33428 -0.32884 -0.32493 -0.32057 0.00018 0.02404 0.03916 0.04871 0.05426 0.07418 0.09352 0.09730 0.10100 0.10452 0.10635 0.12344 0.12618 0.13500 0.14057 0.14154 0.14764 0.15142 0.16241 0.16412 0.17352 0.17766 0.18425 0.19389 0.19719 0.20090 0.20677 0.21163 0.22030 0.22299 0.23180 0.23304 0.24240 0.25489 0.25906 0.26091 0.26493 0.26697 0.27109 0.27522 0.28392 0.28966 0.29967 0.30420 0.30973 0.31881 0.34072 0.34602 0.36794 0.37291 0.39364 0.43010 0.44533 0.46184 0.47350 0.48490 0.49614 0.50199 0.50602 0.51464 0.52893 0.53532 0.54226 0.56085 0.57577 0.58980 0.59836 0.60861 0.62548 0.63809 0.65522 0.65792 0.66659 0.67317 0.90805 0.93316 0.93876 0.93966 0.94709 0.95636 0.97088 0.97477 0.98753 0.99290 1.00474 1.00600 1.01592 1.02966 1.03930 1.04492 1.05790 1.06144 1.06605 1.07703 1.08791 1.09332 1.11059 1.11380 1.13137 1.13294 1.14847 1.18068 1.21389 1.23389 1.23897 1.26224 1.26493 1.27160 1.27729 1.28727 1.29229 1.29988 1.30915 1.32364 1.33530 1.34407 1.36603 1.37537 1.39317 1.39908 1.41743 1.43171 1.45208 1.47414 1.49536 1.51513 1.54706 1.55918 1.57587 1.58215 1.58870 1.60102 1.60463 1.62322 1.64499 1.65332 1.66225 1.68324 1.69151 1.72056 1.72953 1.73580 1.77558 1.83129 1.84056 1.89607 1.92393 1.96584 1.97019 2.01807 2.02408 2.03533 2.03799 2.06467 2.09614 2.10523 2.21881 2.23038 2.24479 2.25184 2.27685 2.30900 2.32349 2.33679 2.33899 2.41902 2.43121 2.54790 2.55331 2.55975 2.56399 2.57453 2.58213 2.60184 2.61497 2.67935 2.69248 2.71369 2.72287 2.75584 2.76402 2.76507 2.78779 2.82757 2.83442 2.84033 3.06672 3.07971 3.09060 3.10279 3.11092 3.11494 3.11696 3.12860 3.13641 3.14004 3.14373 3.15204 3.15260 3.16881 3.18060 3.23842 3.27483 3.28017 3.28845 3.29207 3.29922 3.31232 3.31727 3.33569 3.33962 3.36432 3.50742 3.66532 3.67103 3.67681 3.69630 3.70740 3.72090 3.72537 3.75708 3.85273 3.86170 3.87890 3.88846 3.89397 3.90664 3.91955 3.92828 3.93622 3.95597 4.94929 4.96744 4.98557 4.99824 5.00647 5.02038 5.03234 5.04694 5.10255 5.35494 5.35616 5.38536 5.40377 5.41076 5.45030 5.47525 5.49545 5.58456 5.60040 5.63757 5.65398 5.65876 5.67712 5.70287 5.73729 5.75603 5.80443 49.83586 49.86546 49.87474 49.88734 49.90201 49.90567 49.91608 49.93368 49.95110 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 -0.650640 0.324857 0.334706 0.511541 0.392441 0.425715 -0.745132 0.419942 -0.731172 0.537610 0.325385 0.529153 -0.726175 0.357262 -0.644076 0.337243 -0.743165 0.341662 -0.795728 0.428922 0.405634 -0.779279 0.382546 0.406406 -0.766225 0.330912 0.456562 0.333091 1.00000 1.83073573e+00 -7.44155970e-01 -6.35986961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6533 -1.8915 -1.6165 5.2767 23.0958 -50.0848 -48.3889 8.0606 1.7004 -16.4384 48.2218 -24.9588 -23.2630 8.0606 1.7004 -16.4384 -62.8007 -43.3733 23.7102 50.2641 -20.2496 -29.5957 20.7750 9.9060 -37.0946 -9.7791 -183.7034 -837.5231 -297.4979 288.8892 45.9670 -26.0133 -30.0232 17.5496 -91.4441 -338.5845 -373.5309 -195.5162 -115.9642 -35.7952 7.2585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7657835 7.461E-9 7.836E-6 13.941389,5.9004869,-19.8418759,23.3461404,17.1394458,-1.0218423 C01 [X(H19O9)] -1.8293596 -0.7733209 0.6043666 0.000002028 0.000001462 0.000007117 -0.000006769 0.000000114 -0.000001238 -0.000003889 0.000005539 -0.000002235 0.000006113 0.000005079 -0.000014561 0.000008820 0.000007982 0.000013044 -0.000007032 0.000005516 0.000007412 -0.000005056 0.000006898 0.000000958 0.000002002 0.000013597 0.000000389 0.000003088 -0.000008339 0.000018102 -0.000002745 0.000006443 -0.000009861 -0.000002121 0.000016123 0.000000258 0.000007824 -0.000005537 -0.000021549 -0.000007071 -0.000006347 0.000017149 -0.000006185 -0.000000482 -0.000000003 0.000012261 -0.000017389 -0.000011601 0.000002111 -0.000004076 -0.000007891 -0.000005435 0.000006861 0.000010525 -0.000010479 0.000006217 0.000002608 0.000001545 -0.000005042 0.000011682 0.000002582 0.000009624 -0.000004290 -0.000008849 -0.000003216 -0.000003406 -0.000004575 -0.000012633 0.000007156 -0.000001280 -0.000001954 -0.000010115 0.000001180 -0.000004787 0.000001669 0.000004487 -0.000008108 0.000006862 0.000006794 -0.000006462 -0.000011331 0.000004756 -0.000002185 -0.000003357 0.000005895 -0.000004898 -0.000003492 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:-2.9149,-.9803,-1.7612;-3.4234,-.1652,-1.6558;-3.4247,-1.5227,-2.3776;2.3629,2.292,.568;-.3406,-2.3027,.2956;-2.4797,-1.7895,-.2245;-1.7658,-.1108,2.4588;-1.9722,-.8604,1.859;1.3765,2.094,.5346;1.1814,1.2105,1.06;-1.9235,-.4479,3.3494;1.0882,1.9745,-.4434;.5948,-2.1108,.061;1.062,-2.9547,.0949;3.9423,2.6277,.6134;4.0932,3.5825,.6012;-2.1009,-2.1509,.6066;-2.6338,-2.9234,.8323;.9043,-.0091,1.8222;-.0325,.011,2.1312;.9341,-.7791,1.2119;-.1468,-.7359,-2.2666;.2107,-1.2489,-1.5137;-1.1161,-.7912,-2.1569;.6649,1.8022,-1.9005;-.0736,2.3867,-2.1138;.3309,.877,-2.0441;4.3315,2.3229,1.4443; Gaussian 16 GINC-CIBELES07 LAMSABHI Optimization basicity/ CONF159 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:-2.9149,-.9803,-1.7612;-3.4234,-.1652,-1.6558;-3.4247,-1.5227,-2.3776;2.3629,2.292,.568;-.3406,-2.3027,.2956;-2.4797,-1.7895,-.2245;-1.7658,-.1108,2.4588;-1.9722,-.8604,1.859;1.3765,2.094,.5346;1.1814,1.2105,1.06;-1.9235,-.4479,3.3494;1.0882,1.9745,-.4434;.5948,-2.1108,.061;1.062,-2.9547,.0949;3.9423,2.6277,.6134;4.0932,3.5825,.6012;-2.1009,-2.1509,.6066;-2.6338,-2.9234,.8323;.9043,-.0091,1.8222;-.0325,.011,2.1312;.9341,-.7791,1.2119;-.1468,-.7359,-2.2666;.2107,-1.2489,-1.5137;-1.1161,-.7912,-2.1569;.6649,1.8022,-1.9005;-.0736,2.3867,-2.1138;.3309,.877,-2.0441;4.3315,2.3229,1.4443; Optimization basicity/ CONF159 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/CONF159/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 1 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 24 9 15 13 17 17 8 11 20 17 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9665 0.9664 1.7904 1.8515 1.0066 1.6154 0.9833 1.794 0.9823 0.982 0.9652 1.7682 1.8029 1.0463 1.0265 1.4647 1.5271 0.9652 1.7925 1.8358 0.9667 0.9668 0.9653 0.9866 0.9829 0.9787 0.977 1.6969 0.9657 0.994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 5 6 6 8 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 24 6 24 24 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 8 18 8 18 18 20 21 21 24 27 27 26 27 27 105.3865 114.5502 116.6328 114.958 115.6929 89.6254 105.2218 98.363 110.8005 109.4004 109.2539 109.1365 106.3409 99.8994 95.5837 122.3708 122.8125 103.9798 110.9463 110.625 105.0355 105.241 96.3707 120.9596 110.6113 106.2216 116.7361 109.0015 108.8758 103.8458 104.2642 107.1249 108.5631 110.7573 109.6317 105.9281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 13 1 7 9 9 7 13 13 1 22 9 13 1 7 9 9 7 13 13 1 22 4 5 6 8 10 12 20 21 23 24 27 4 5 6 8 10 12 20 21 23 24 27 15 17 17 17 19 25 19 19 22 22 25 15 17 17 17 19 25 19 19 22 22 25 14 20 4 12 1 1 1 2 4 4 7 14 20 4 12 1 1 1 2 4 4 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.6211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.9786 170.763 170.7204 180.7072 180.3049 171.5543 167.9604 179.4795 177.2541 180.4029 179.6203 166.7303 182.3275 177.1281 181.0467 179.976 183.7342 175.1572 190.8318 172.6791 176.5544 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 24 24 24 2 2 3 3 6 6 11 11 11 20 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 23 23 23 5 5 14 14 23 23 5 5 14 14 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 5 8 18 5 8 18 5 8 18 23 27 23 27 23 27 5 6 18 5 6 18 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 6 8 18 6 8 18 6 8 18 10 20 10 20 10 20 24 27 24 27 24 27 12 26 12 26 -126.5787 -26.3414 103.8512 108.5736 -151.1891 -20.9965 -8.7453 91.4919 -138.3154 122.53 10.1636 -110.6753 136.9583 6.0894 -106.2769 -106.7425 145.6976 22.2266 6.4773 -101.0826 135.4464 110.4084 -3.1053 -140.6921 105.7942 -148.4038 -32.2722 92.0136 -151.8548 154.9484 -92.2371 -85.183 27.6315 -126.1868 117.2061 114.2312 -2.3759 -120.6875 127.4572 0.1724 109.6819 -2.1734 -129.4582 5.777 -106.0783 126.6369 -117.4139 -4.8555 127.3922 -120.0495 -20.3619 92.1964 3.1699 115.3421 115.3845 -132.4432 -97.5388 14.6335 -17.8961 -138.1434 94.2541 -25.9932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00049 0.00076 0.00084 0.00090 0.00132 0.00181 0.00200 0.00223 0.00248 0.00293 0.00326 0.00355 0.00428 0.00498 0.00587 0.00617 0.00647 0.00739 0.00766 0.00800 0.00848 0.00919 0.00974 0.01016 0.01033 0.01075 0.01139 0.01173 0.01239 0.01264 0.01348 0.01454 0.01472 0.01570 0.01620 0.01710 0.01801 0.01911 0.01968 0.02040 0.02086 0.02180 0.02506 0.02639 0.03001 0.03297 0.03559 0.03630 0.03976 0.04120 0.04749 0.05298 0.05754 0.06305 0.06322 0.06942 0.07284 0.08578 0.31106 0.33885 0.39509 0.40049 0.41395 0.42017 0.43203 0.44148 0.46246 0.46703 0.47295 0.52168 0.52177 0.52405 0.52508 0.52516 0.52622 0.52653 0.52728 Angle between quadratic step and forces= 68.70 degrees. 1 2 0.00087745 0.00000063 0.00000051 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82637 1.82631 3.38331 3.49882 1.90221 3.05260 1.85815 3.39020 1.85629 1.85566 1.82404 3.34146 3.40693 1.97715 1.93987 2.76780 2.88588 1.82396 3.38731 3.46917 1.82679 1.82693 1.82414 1.86449 1.85743 1.84950 1.84633 3.20662 1.82491 1.87840 1.83934 1.99928 2.03563 2.00640 2.01922 1.56426 1.83647 1.71676 1.93383 1.90940 1.90684 1.90479 1.85600 1.74357 1.66825 2.13577 2.14348 1.81479 1.93638 1.93077 1.83322 1.83680 1.68199 2.11114 1.93053 1.85392 2.03743 1.90244 1.90024 1.81245 1.81975 1.86968 1.89478 1.93308 1.91343 1.84879 3.15243 2.96669 2.98038 2.97963 3.15394 3.14691 2.99419 2.93146 3.13251 3.09367 3.14862 3.13496 2.90999 3.18221 3.09147 3.15986 3.14117 3.20677 3.05707 3.33064 3.01382 3.08145 -2.20921 -0.45974 1.81255 1.89497 -2.63875 -0.36646 -0.15263 1.59684 -2.41406 2.13855 0.17739 -1.93165 2.39037 0.10628 -1.85488 -1.86301 2.54290 0.38793 0.11305 -1.76422 2.36399 1.92699 -0.05420 -2.45554 1.84646 -2.59014 -0.56326 1.60594 -2.65037 2.70436 -1.60984 -1.48672 0.48226 -2.20238 2.04563 1.99371 -0.04147 -2.10639 2.22455 0.00301 1.91431 -0.03793 -2.25947 0.10083 -1.85142 2.21023 -2.04926 -0.08475 2.22341 -2.09526 -0.35538 1.60913 0.05532 2.01310 2.01384 -2.31157 -1.70237 0.25540 -0.31235 -2.41106 1.64504 -0.45367 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00008 0.00003 -0.00003 -0.00005 0.00054 -0.00002 -0.00001 -0.00001 0.00020 -0.00002 -0.00017 0.00014 0.00059 -0.00053 -0.00000 -0.00009 0.00043 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00014 0.00000 -0.00002 -0.00005 -0.00004 0.00079 0.00065 -0.00109 -0.00023 0.00003 -0.00014 0.00033 0.00005 -0.00021 -0.00000 0.00002 -0.00031 -0.00012 0.00084 -0.00123 0.00065 -0.00052 -0.00011 -0.00003 0.00021 -0.00002 0.00006 -0.00068 -0.00007 0.00041 -0.00044 -0.00025 0.00000 0.00003 -0.00052 0.00040 0.00050 0.00038 0.00004 -0.00002 0.00016 -0.00006 0.00003 -0.00005 0.00026 -0.00010 0.00003 -0.00042 0.00070 -0.00007 -0.00025 -0.00018 -0.00018 0.00020 0.00005 0.00018 -0.00013 0.00036 0.00011 0.00004 -0.00009 -0.00054 -0.00065 -0.00077 -0.00100 -0.00112 -0.00123 0.00023 0.00011 -0.00001 -0.00013 0.00014 -0.00059 -0.00033 -0.00020 0.00007 -0.00126 -0.00137 -0.00095 -0.00090 -0.00101 -0.00058 0.00048 0.00092 0.00055 0.00099 0.00044 0.00006 0.00058 0.00020 -0.00004 -0.00041 -0.00026 -0.00062 0.00203 0.00139 0.00216 0.00152 0.00115 0.00183 0.00121 0.00021 0.00089 0.00027 -0.00043 0.00025 -0.00037 -0.00039 -0.00093 -0.00063 -0.00116 -0.00050 -0.00103 0.00077 0.00103 0.00035 0.00060 0.00107 0.00133 -0.00178 -0.00263 -0.00185 -0.00270 0.00000 0.00000 0.00020 0.00008 0.00003 -0.00003 -0.00005 0.00054 -0.00002 -0.00001 -0.00001 0.00020 -0.00002 -0.00017 0.00014 0.00059 -0.00053 -0.00000 -0.00009 0.00043 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00014 0.00000 -0.00002 -0.00005 -0.00004 0.00079 0.00065 -0.00109 -0.00023 0.00003 -0.00014 0.00033 0.00005 -0.00021 -0.00000 0.00002 -0.00031 -0.00012 0.00084 -0.00123 0.00065 -0.00052 -0.00011 -0.00003 0.00021 -0.00002 0.00006 -0.00068 -0.00007 0.00041 -0.00044 -0.00025 0.00000 0.00003 -0.00052 0.00040 0.00050 0.00038 0.00004 -0.00002 0.00016 -0.00006 0.00003 -0.00005 0.00026 -0.00010 0.00003 -0.00042 0.00070 -0.00007 -0.00025 -0.00018 -0.00018 0.00020 0.00005 0.00018 -0.00013 0.00036 0.00011 0.00004 -0.00009 -0.00054 -0.00065 -0.00077 -0.00100 -0.00112 -0.00123 0.00023 0.00011 -0.00001 -0.00013 0.00014 -0.00059 -0.00033 -0.00020 0.00007 -0.00126 -0.00137 -0.00095 -0.00090 -0.00101 -0.00058 0.00048 0.00092 0.00055 0.00099 0.00044 0.00006 0.00058 0.00020 -0.00004 -0.00041 -0.00026 -0.00062 0.00203 0.00139 0.00216 0.00152 0.00115 0.00183 0.00121 0.00021 0.00089 0.00027 -0.00043 0.00025 -0.00037 -0.00039 -0.00093 -0.00063 -0.00116 -0.00050 -0.00103 0.00077 0.00103 0.00035 0.00060 0.00107 0.00133 -0.00178 -0.00263 -0.00185 -0.00270 1.82637 1.82632 3.38351 3.49890 1.90223 3.05257 1.85811 3.39074 1.85627 1.85565 1.82403 3.34166 3.40691 1.97698 1.94001 2.76839 2.88535 1.82396 3.38722 3.46960 1.82681 1.82693 1.82415 1.86446 1.85743 1.84948 1.84633 3.20676 1.82491 1.87839 1.83929 1.99923 2.03641 2.00704 2.01814 1.56403 1.83650 1.71662 1.93416 1.90945 1.90663 1.90479 1.85601 1.74326 1.66813 2.13661 2.14225 1.81544 1.93586 1.93066 1.83318 1.83701 1.68197 2.11120 1.92985 1.85384 2.03784 1.90200 1.89999 1.81246 1.81978 1.86916 1.89518 1.93358 1.91381 1.84883 3.15241 2.96684 2.98031 2.97967 3.15388 3.14717 2.99409 2.93149 3.13209 3.09437 3.14855 3.13471 2.90982 3.18203 3.09166 3.15992 3.14136 3.20664 3.05743 3.33075 3.01386 3.08137 -2.20975 -0.46040 1.81177 1.89397 -2.63987 -0.36769 -0.15241 1.59694 -2.41407 2.13842 0.17752 -1.93224 2.39004 0.10609 -1.85482 -1.86427 2.54153 0.38698 0.11216 -1.76523 2.36340 1.92747 -0.05327 -2.45500 1.84745 -2.58970 -0.56320 1.60652 -2.65017 2.70432 -1.61025 -1.48698 0.48164 -2.20034 2.04702 1.99587 -0.03995 -2.10525 2.22638 0.00422 1.91452 -0.03704 -2.25920 0.10039 -1.85117 2.20986 -2.04965 -0.08567 2.22278 -2.09642 -0.35588 1.60810 0.05610 2.01413 2.01419 -2.31097 -1.70130 0.25673 -0.31413 -2.41369 1.64319 -0.45637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.004827 0.000878 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.561237e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 586.5233284175 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) -0.0232717325 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966472 0.000000 0.966443 1.537444 0.000000 6.632362 6.668117 7.531583 0.000000 3.550546 4.228559 4.155279 5.338023 0.000000 1.790371 2.361646 2.366357 6.382627 2.260521 0.000000 4.459219 4.436241 5.304310 5.137546 3.393426 3.244719 0.000000 3.742847 3.865638 4.527364 5.513339 2.680788 2.337116 0.981970 0.000000 5.756578 5.739386 6.679294 1.006604 4.726171 5.525269 4.293903 4.657906 0.000000 5.434971 5.520176 6.364288 1.675584 3.904338 4.904534 3.519701 3.856428 1.046264 0.000000 5.232975 5.232708 6.017178 5.797951 3.907862 3.857741 0.965240 1.547151 5.027362 4.199029 0.000000 5.147088 5.138335 6.028115 1.657861 4.569739 5.190957 4.573407 4.764805 1.026534 1.688969 5.415090 0.000000 4.112968 4.783153 4.738071 4.771518 0.983293 3.104456 3.914317 3.374258 4.302933 3.517550 4.463211 4.145780 0.000000 4.812381 5.564602 5.319262 5.426216 1.559653 3.742127 4.655339 4.087070 5.077531 4.277240 5.078228 4.958601 0.965198 0.000000 8.104212 8.197755 8.969139 1.615368 6.538604 7.839445 6.594482 6.978493 2.621924 3.135365 7.166072 3.112821 5.827850 6.303017 0.000000 8.689851 8.697007 9.563219 2.158801 7.374778 8.528990 7.170674 7.622977 3.098457 3.783544 7.745785 3.564653 6.703972 7.223489 0.966698 0.000000 2.763920 3.287907 3.324518 6.298075 1.794019 0.982304 2.775750 1.802870 5.487826 4.719957 3.233284 5.318974 2.750668 3.303304 7.704222 8.440251 0.000000 3.252854 3.797658 3.590409 7.227535 2.435580 1.557719 3.363027 2.397498 6.430058 5.630024 3.601144 6.282554 3.417478 3.768734 8.608601 9.361220 0.965296 0.000000 5.326339 5.554215 6.218443 2.999273 3.023348 4.337106 2.746836 3.000008 2.510776 1.464656 3.243663 3.016848 2.759386 3.418246 4.200413 4.955752 3.885315 4.689443 0.000000 4.943911 5.086356 5.847147 3.658441 2.969515 3.844598 1.768222 2.143818 2.978792 2.014872 2.295755 3.426327 3.030077 3.760309 4.994950 5.667207 3.358077 4.131004 0.986644 0.000000 4.867715 5.252446 5.695322 3.447841 2.187671 3.839101 3.048099 2.978550 2.984805 2.010678 3.583899 3.216536 1.792488 2.448919 4.584066 5.419961 3.385164 4.179960 0.982912 1.550399 0.000000 2.824444 3.381500 3.372841 4.847889 3.009595 3.274555 5.034034 4.513126 4.263298 4.076723 5.897374 3.492293 2.803259 3.458507 6.027422 6.697064 3.751810 4.535833 4.283847 4.462329 3.642879 0.000000 3.146922 3.794922 3.746726 4.637157 2.165254 3.032002 4.580730 4.036272 4.090170 3.689897 5.370886 3.508009 1.835806 2.494426 5.785968 6.548922 3.263921 4.049623 3.625773 3.864259 2.858864 0.978714 0.000000 1.851498 2.442622 2.431790 5.388355 2.983460 2.567124 4.710572 4.106707 4.667051 4.431036 5.575711 3.929917 3.096398 3.807306 6.704562 7.339804 3.233498 3.973067 4.530615 4.495100 3.943640 0.977036 1.543924 0.000000 4.536174 4.543625 5.292230 3.035877 4.762812 5.059453 5.345201 5.308246 2.553665 3.062958 6.270890 1.527140 4.377632 5.173712 4.212230 4.602297 5.437089 6.378189 4.146867 4.466495 4.052478 2.689773 3.108849 3.156470 0.000000 4.419702 4.235854 5.155830 3.624597 5.278932 5.176795 5.478059 5.470929 3.033578 3.609956 6.426753 2.076072 5.040198 5.890525 4.860457 5.115061 5.665653 6.590243 4.710430 4.864750 4.700847 3.127168 3.695712 3.344744 0.965702 0.000000 3.750356 3.915562 4.469329 3.599149 4.004499 4.280300 5.064345 4.853535 3.037048 3.235747 5.993913 2.083318 3.664423 4.448814 4.813464 5.335876 4.701912 5.613080 4.007718 4.279626 3.702427 1.696873 2.194378 2.211235 0.994008 1.564447 0.000000 8.584676 8.714302 9.463312 2.155055 6.674149 8.129571 6.642963 7.073998 3.100301 3.362751 7.101527 3.768778 5.961004 6.353218 0.966768 1.534287 7.879836 8.741484 4.162555 4.986051 4.606366 6.571354 6.203886 7.234802 4.990254 5.662979 5.501253 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:3.1321,1.5559,-.7968;3.0187,1.6076,-1.7552;3.9367,2.0563,-.6065;-3.277,-.0955,-.3669;1.6794,-.7117,1.5171;3.1013,-.1065,-.1327;1.1933,-2.4179,-1.3757;1.8853,-1.9729,-.8395;-2.3805,-.1022,-.8245;-1.751,-.7873,-.3458;1.4154,-3.3568,-1.3474;-1.9641,.8343,-.7671;.8587,-.4432,1.9874;1.0052,-.6372,2.9215;-4.723,-.0733,.3529;-5.4233,.1216,-.2844;2.9258,-.9908,.2573;3.7877,-1.361,.4849;-.8805,-1.7692,.3048;-.1974,-2.0702,-.3404;-.3595,-1.3175,1.0052;.8786,2.1033,.8155;.8219,1.2668,1.3204;1.6572,1.9834,.2377;-1.3521,2.2309,-.6819;-1.1062,2.5508,-1.5593;-.508,2.1942,-.1584;-4.9411,-.9465,.7059; 0.8974435 0.4486738 0.3695725 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= 2.71D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.765783483624 -688.765783484 1 6.863517999097e+02 -2.788546741291e+03 8.269166180760e+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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 3.62D+01 1.46D+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= 1.02D+00 1.70D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D-02 1.42D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D-05 5.29D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.21D-08 1.80D-05. 44 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.95D-11 5.88D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.07D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 468 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.890 0.266 94.556 -0.128 -1.744 91.673 90.688 0.343 87.753 0.402 -2.316 86.766 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4338.600S Tue Aug 1 12:38:49 2023 -19.17100 -19.14962 -19.14929 -19.13635 -19.13457 -19.13387 -19.12802 -19.12721 -19.11892 -1.07554 -1.03986 -1.03571 -1.03034 -1.02400 -1.01946 -1.01697 -1.00484 -1.00106 -0.57539 -0.57267 -0.55209 -0.54976 -0.54929 -0.54332 -0.54100 -0.53686 -0.53186 -0.52719 -0.44740 -0.44427 -0.42472 -0.41697 -0.41357 -0.40496 -0.39345 -0.39084 -0.37786 -0.35033 -0.34318 -0.33742 -0.33580 -0.33428 -0.32884 -0.32493 -0.32057 0.00018 0.02404 0.03916 0.04871 0.05426 0.07418 0.09352 0.09730 0.10100 0.10452 0.10635 0.12344 0.12618 0.13500 0.14057 0.14154 0.14764 0.15142 0.16241 0.16412 0.17352 0.17766 0.18425 0.19389 0.19719 0.20090 0.20677 0.21163 0.22030 0.22299 0.23180 0.23304 0.24240 0.25489 0.25906 0.26091 0.26493 0.26697 0.27109 0.27522 0.28392 0.28966 0.29967 0.30420 0.30973 0.31881 0.34072 0.34602 0.36794 0.37291 0.39364 0.43010 0.44533 0.46184 0.47350 0.48490 0.49614 0.50199 0.50602 0.51464 0.52893 0.53532 0.54226 0.56085 0.57577 0.58980 0.59836 0.60861 0.62548 0.63809 0.65522 0.65792 0.66659 0.67317 0.90805 0.93316 0.93876 0.93966 0.94709 0.95636 0.97088 0.97477 0.98753 0.99290 1.00474 1.00600 1.01592 1.02966 1.03930 1.04492 1.05790 1.06144 1.06605 1.07703 1.08791 1.09332 1.11059 1.11380 1.13137 1.13294 1.14847 1.18068 1.21389 1.23389 1.23897 1.26224 1.26493 1.27160 1.27729 1.28727 1.29229 1.29988 1.30915 1.32364 1.33530 1.34407 1.36603 1.37537 1.39317 1.39908 1.41743 1.43171 1.45208 1.47414 1.49536 1.51513 1.54706 1.55918 1.57587 1.58215 1.58870 1.60102 1.60463 1.62322 1.64499 1.65332 1.66225 1.68324 1.69151 1.72056 1.72953 1.73580 1.77558 1.83129 1.84056 1.89607 1.92393 1.96584 1.97019 2.01807 2.02408 2.03533 2.03799 2.06467 2.09614 2.10523 2.21881 2.23038 2.24479 2.25184 2.27685 2.30900 2.32349 2.33679 2.33899 2.41902 2.43121 2.54790 2.55331 2.55975 2.56399 2.57453 2.58213 2.60184 2.61497 2.67935 2.69248 2.71369 2.72287 2.75584 2.76402 2.76507 2.78779 2.82757 2.83442 2.84033 3.06672 3.07971 3.09060 3.10279 3.11092 3.11494 3.11696 3.12860 3.13641 3.14004 3.14373 3.15204 3.15260 3.16881 3.18060 3.23842 3.27483 3.28018 3.28845 3.29207 3.29922 3.31232 3.31727 3.33569 3.33963 3.36433 3.50742 3.66532 3.67103 3.67681 3.69630 3.70740 3.72090 3.72537 3.75708 3.85273 3.86170 3.87890 3.88846 3.89397 3.90664 3.91955 3.92828 3.93622 3.95597 4.94929 4.96744 4.98557 4.99824 5.00647 5.02038 5.03234 5.04694 5.10255 5.35494 5.35616 5.38536 5.40377 5.41076 5.45030 5.47525 5.49545 5.58456 5.60040 5.63757 5.65398 5.65875 5.67712 5.70287 5.73729 5.75603 5.80443 49.83586 49.86546 49.87474 49.88734 49.90202 49.90567 49.91608 49.93368 49.95110 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 -0.650640 0.324857 0.334706 0.511541 0.392441 0.425714 -0.745132 0.419942 -0.731171 0.537610 0.325386 0.529153 -0.726175 0.357262 -0.644075 0.337243 -0.743164 0.341661 -0.795727 0.428921 0.405634 -0.779278 0.382546 0.406406 -0.766226 0.330913 0.456563 0.333090 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 0.008923 0.000196 0.847132 0.023529 0.026258 0.024211 0.038828 0.009674 0.021250 1.00000 1.83073578e+00 -7.44155855e-01 -6.35986745e-01 9.78904427e+01 2.66310364e-01 9.45559004e+01 -1.28208650e-01 -1.74395303e+00 9.16730916e+01 -10.8800 -0.0012 -0.0011 -0.0006 8.5273 10.0690 21.6661 30.9040 36.3293 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 19.5306 30.8698 35.3736 44.8833 51.6975 56.4840 67.7078 83.7401 97.1047 109.9282 136.6153 172.0347 183.9830 188.6137 190.2788 205.3630 216.9423 231.6219 238.3874 243.8939 251.2659 260.2984 267.9747 274.9354 289.3107 303.5864 316.0520 326.9360 348.5326 362.3492 413.3636 426.8179 445.8483 494.3243 506.4441 532.2501 582.3260 643.5063 680.6285 690.8823 708.8525 716.6345 778.1506 783.8042 823.3415 863.5725 950.6050 1077.3706 1329.8526 1584.3966 1599.3287 1600.3151 1614.7539 1615.4420 1633.3752 1650.3504 1662.7493 1719.8277 1734.9827 2231.3053 2613.5320 2992.3093 3207.3644 3361.0738 3410.9736 3439.3861 3457.6109 3493.2084 3532.6516 3570.6888 3772.4254 3774.3071 3821.6670 3827.4925 3829.7266 3832.7092 3849.5859 3855.1273 4.9618 5.2393 5.2831 4.8622 5.5312 5.5334 5.6555 5.7913 6.5907 5.9527 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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 -688.7657835 6.825E-9 7.827E-6 0.2308776 0.2543706 -688.5114129 -688.5104687 -688.5883212 13.9413844,5.9004821,-19.8418666,23.3461307,17.139446,-1.0218433 C01 [X(H19O9)] -1.8293595 -0.7733211 0.6043665 -0.8631088 -0.0394493 0.0534844 -0.0301201 -0.7739686 0.1253498 0.054797 0.1154407 -0.9399309 0.3347184 0.0479614 -0.0363535 0.0192543 0.3999991 -0.0065143 -0.0507144 0.0121946 0.4047682 0.3355048 0.0031513 -0.0602942 0.033464 0.4088571 0.0106023 -0.0444979 -0.0107727 0.401325 1.3826746 0.2997313 0.0915587 0.2779557 0.4783688 0.0566058 0.0841767 0.0552599 0.3518241 0.9919466 -0.000857 -0.1023283 -0.0211579 0.3148137 0.0196551 -0.0918116 0.0126868 0.4433915 0.4146727 -0.1125459 0.1202631 -0.132091 0.4979352 -0.2595907 0.1335219 -0.227566 0.8352448 -1.134433 0.0157207 0.0169677 0.0135671 -0.8218842 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-0.000007997 0.000006829 0.000006629 -0.000006318 -0.000011347 0.000004656 -0.000002494 -0.000003366 0.000005871 -0.000004850 -0.000003610 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:-2.9149,-.9803,-1.7612;-3.4234,-.1652,-1.6558;-3.4247,-1.5227,-2.3776;2.3629,2.292,.568;-.3406,-2.3027,.2956;-2.4797,-1.7895,-.2245;-1.7658,-.1108,2.4588;-1.9722,-.8604,1.859;1.3765,2.094,.5346;1.1814,1.2105,1.06;-1.9235,-.4479,3.3494;1.0882,1.9745,-.4434;.5948,-2.1108,.061;1.062,-2.9547,.0949;3.9423,2.6277,.6134;4.0932,3.5825,.6012;-2.1009,-2.1509,.6066;-2.6338,-2.9234,.8323;.9043,-.0091,1.8222;-.0325,.011,2.1312;.9341,-.7791,1.2119;-.1468,-.7359,-2.2666;.2107,-1.2489,-1.5137;-1.1161,-.7912,-2.1569;.6649,1.8022,-1.9005;-.0736,2.3867,-2.1138;.3309,.877,-2.0441;4.3315,2.3229,1.4443; 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:-2.9149,-.9803,-1.7612;-3.4234,-.1652,-1.6558;-3.4247,-1.5227,-2.3776;2.3629,2.292,.568;-.3406,-2.3027,.2956;-2.4797,-1.7895,-.2245;-1.7658,-.1108,2.4588;-1.9722,-.8604,1.859;1.3765,2.094,.5346;1.1814,1.2105,1.06;-1.9235,-.4479,3.3494;1.0882,1.9745,-.4434;.5948,-2.1108,.061;1.062,-2.9547,.0949;3.9423,2.6277,.6134;4.0932,3.5825,.6012;-2.1009,-2.1509,.6066;-2.6338,-2.9234,.8323;.9043,-.0091,1.8222;-.0325,.011,2.1312;.9341,-.7791,1.2119;-.1468,-.7359,-2.2666;.2107,-1.2489,-1.5137;-1.1161,-.7912,-2.1569;.6649,1.8022,-1.9005;-.0736,2.3867,-2.1138;.3309,.877,-2.0441;4.3315,2.3229,1.4443; 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/ CONF159 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 45 586.5233284175 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) -0.0232717325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966472 0.000000 0.966443 1.537444 0.000000 6.632362 6.668117 7.531583 0.000000 3.550546 4.228559 4.155279 5.338023 0.000000 1.790371 2.361646 2.366357 6.382627 2.260521 0.000000 4.459219 4.436241 5.304310 5.137546 3.393426 3.244719 0.000000 3.742847 3.865638 4.527364 5.513339 2.680788 2.337116 0.981970 0.000000 5.756578 5.739386 6.679294 1.006604 4.726171 5.525269 4.293903 4.657906 0.000000 5.434971 5.520176 6.364288 1.675584 3.904338 4.904534 3.519701 3.856428 1.046264 0.000000 5.232975 5.232708 6.017178 5.797951 3.907862 3.857741 0.965240 1.547151 5.027362 4.199029 0.000000 5.147088 5.138335 6.028115 1.657861 4.569739 5.190957 4.573407 4.764805 1.026534 1.688969 5.415090 0.000000 4.112968 4.783153 4.738071 4.771518 0.983293 3.104456 3.914317 3.374258 4.302933 3.517550 4.463211 4.145780 0.000000 4.812381 5.564602 5.319262 5.426216 1.559653 3.742127 4.655339 4.087070 5.077531 4.277240 5.078228 4.958601 0.965198 0.000000 8.104212 8.197755 8.969139 1.615368 6.538604 7.839445 6.594482 6.978493 2.621924 3.135365 7.166072 3.112821 5.827850 6.303017 0.000000 8.689851 8.697007 9.563219 2.158801 7.374778 8.528990 7.170674 7.622977 3.098457 3.783544 7.745785 3.564653 6.703972 7.223489 0.966698 0.000000 2.763920 3.287907 3.324518 6.298075 1.794019 0.982304 2.775750 1.802870 5.487826 4.719957 3.233284 5.318974 2.750668 3.303304 7.704222 8.440251 0.000000 3.252854 3.797658 3.590409 7.227535 2.435580 1.557719 3.363027 2.397498 6.430058 5.630024 3.601144 6.282554 3.417478 3.768734 8.608601 9.361220 0.965296 0.000000 5.326339 5.554215 6.218443 2.999273 3.023348 4.337106 2.746836 3.000008 2.510776 1.464656 3.243663 3.016848 2.759386 3.418246 4.200413 4.955752 3.885315 4.689443 0.000000 4.943911 5.086356 5.847147 3.658441 2.969515 3.844598 1.768222 2.143818 2.978792 2.014872 2.295755 3.426327 3.030077 3.760309 4.994950 5.667207 3.358077 4.131004 0.986644 0.000000 4.867715 5.252446 5.695322 3.447841 2.187671 3.839101 3.048099 2.978550 2.984805 2.010678 3.583899 3.216536 1.792488 2.448919 4.584066 5.419961 3.385164 4.179960 0.982912 1.550399 0.000000 2.824444 3.381500 3.372841 4.847889 3.009595 3.274555 5.034034 4.513126 4.263298 4.076723 5.897374 3.492293 2.803259 3.458507 6.027422 6.697064 3.751810 4.535833 4.283847 4.462329 3.642879 0.000000 3.146922 3.794922 3.746726 4.637157 2.165254 3.032002 4.580730 4.036272 4.090170 3.689897 5.370886 3.508009 1.835806 2.494426 5.785968 6.548922 3.263921 4.049623 3.625773 3.864259 2.858864 0.978714 0.000000 1.851498 2.442622 2.431790 5.388355 2.983460 2.567124 4.710572 4.106707 4.667051 4.431036 5.575711 3.929917 3.096398 3.807306 6.704562 7.339804 3.233498 3.973067 4.530615 4.495100 3.943640 0.977036 1.543924 0.000000 4.536174 4.543625 5.292230 3.035877 4.762812 5.059453 5.345201 5.308246 2.553665 3.062958 6.270890 1.527140 4.377632 5.173712 4.212230 4.602297 5.437089 6.378189 4.146867 4.466495 4.052478 2.689773 3.108849 3.156470 0.000000 4.419702 4.235854 5.155830 3.624597 5.278932 5.176795 5.478059 5.470929 3.033578 3.609956 6.426753 2.076072 5.040198 5.890525 4.860457 5.115061 5.665653 6.590243 4.710430 4.864750 4.700847 3.127168 3.695712 3.344744 0.965702 0.000000 3.750356 3.915562 4.469329 3.599149 4.004499 4.280300 5.064345 4.853535 3.037048 3.235747 5.993913 2.083318 3.664423 4.448814 4.813464 5.335876 4.701912 5.613080 4.007718 4.279626 3.702427 1.696873 2.194378 2.211235 0.994008 1.564447 0.000000 8.584676 8.714302 9.463312 2.155055 6.674149 8.129571 6.642963 7.073998 3.100301 3.362751 7.101527 3.768778 5.961004 6.353218 0.966768 1.534287 7.879836 8.741484 4.162555 4.986051 4.606366 6.571354 6.203886 7.234802 4.990254 5.662979 5.501253 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:3.1321,1.5559,-.7968;3.0187,1.6076,-1.7552;3.9367,2.0563,-.6065;-3.277,-.0955,-.3669;1.6794,-.7117,1.5171;3.1013,-.1065,-.1327;1.1933,-2.4179,-1.3757;1.8853,-1.9729,-.8395;-2.3805,-.1022,-.8245;-1.751,-.7873,-.3458;1.4154,-3.3568,-1.3474;-1.9641,.8343,-.7671;.8587,-.4432,1.9874;1.0052,-.6372,2.9215;-4.723,-.0733,.3529;-5.4233,.1216,-.2844;2.9258,-.9908,.2573;3.7877,-1.361,.4849;-.8805,-1.7692,.3048;-.1974,-2.0702,-.3404;-.3595,-1.3175,1.0052;.8786,2.1033,.8155;.8219,1.2668,1.3204;1.6572,1.9834,.2377;-1.3521,2.2309,-.6819;-1.1062,2.5508,-1.5593;-.508,2.1942,-.1584;-4.9411,-.9465,.7059; 0.8974435 0.4486738 0.3695725 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= 2.71D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.765783483623 -688.765783483598 0.000000000025 -688.765783484 2 6.863518131874e+02 -2.788546762972e+03 8.269166264793e+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. PT123.400S Tue Aug 1 12:39:05 2023 -19.17100 -19.14962 -19.14929 -19.13635 -19.13457 -19.13387 -19.12802 -19.12721 -19.11892 -1.07554 -1.03986 -1.03571 -1.03034 -1.02400 -1.01946 -1.01697 -1.00484 -1.00106 -0.57539 -0.57267 -0.55209 -0.54976 -0.54929 -0.54332 -0.54100 -0.53686 -0.53186 -0.52719 -0.44740 -0.44427 -0.42472 -0.41697 -0.41357 -0.40496 -0.39345 -0.39084 -0.37786 -0.35033 -0.34318 -0.33742 -0.33580 -0.33428 -0.32884 -0.32493 -0.32057 0.00018 0.02404 0.03916 0.04871 0.05426 0.07418 0.09352 0.09730 0.10100 0.10452 0.10635 0.12344 0.12618 0.13500 0.14057 0.14154 0.14764 0.15142 0.16241 0.16412 0.17352 0.17766 0.18425 0.19389 0.19719 0.20090 0.20677 0.21163 0.22030 0.22299 0.23180 0.23304 0.24240 0.25489 0.25906 0.26091 0.26493 0.26697 0.27109 0.27522 0.28392 0.28966 0.29967 0.30420 0.30973 0.31881 0.34072 0.34602 0.36794 0.37291 0.39364 0.43010 0.44533 0.46184 0.47350 0.48490 0.49614 0.50199 0.50602 0.51464 0.52893 0.53532 0.54226 0.56085 0.57577 0.58980 0.59836 0.60861 0.62548 0.63809 0.65522 0.65792 0.66659 0.67317 0.90805 0.93316 0.93876 0.93966 0.94709 0.95636 0.97088 0.97477 0.98753 0.99290 1.00474 1.00600 1.01592 1.02966 1.03930 1.04492 1.05790 1.06144 1.06605 1.07703 1.08791 1.09332 1.11059 1.11380 1.13137 1.13294 1.14847 1.18068 1.21389 1.23389 1.23897 1.26224 1.26493 1.27160 1.27729 1.28727 1.29229 1.29988 1.30915 1.32364 1.33530 1.34407 1.36603 1.37537 1.39317 1.39908 1.41743 1.43171 1.45208 1.47414 1.49536 1.51513 1.54706 1.55918 1.57587 1.58215 1.58870 1.60102 1.60463 1.62322 1.64499 1.65332 1.66225 1.68324 1.69151 1.72056 1.72953 1.73580 1.77558 1.83129 1.84056 1.89607 1.92393 1.96584 1.97019 2.01807 2.02408 2.03533 2.03799 2.06467 2.09614 2.10523 2.21881 2.23038 2.24479 2.25184 2.27685 2.30900 2.32349 2.33679 2.33899 2.41902 2.43121 2.54790 2.55331 2.55975 2.56399 2.57453 2.58213 2.60184 2.61497 2.67935 2.69248 2.71369 2.72287 2.75584 2.76402 2.76507 2.78779 2.82757 2.83442 2.84033 3.06672 3.07971 3.09060 3.10279 3.11092 3.11494 3.11696 3.12860 3.13641 3.14004 3.14373 3.15204 3.15260 3.16881 3.18060 3.23842 3.27483 3.28018 3.28845 3.29207 3.29922 3.31232 3.31727 3.33569 3.33962 3.36432 3.50742 3.66532 3.67103 3.67681 3.69630 3.70740 3.72090 3.72537 3.75708 3.85273 3.86170 3.87890 3.88846 3.89397 3.90664 3.91955 3.92828 3.93622 3.95597 4.94929 4.96744 4.98557 4.99824 5.00647 5.02038 5.03234 5.04694 5.10255 5.35494 5.35616 5.38536 5.40377 5.41076 5.45030 5.47525 5.49545 5.58456 5.60040 5.63757 5.65398 5.65876 5.67712 5.70287 5.73729 5.75603 5.80443 49.83586 49.86546 49.87474 49.88734 49.90201 49.90567 49.91608 49.93368 49.95110 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 -0.650640 0.324857 0.334706 0.511541 0.392441 0.425714 -0.745132 0.419942 -0.731172 0.537610 0.325386 0.529153 -0.726175 0.357262 -0.644076 0.337243 -0.743165 0.341661 -0.795728 0.428922 0.405634 -0.779279 0.382546 0.406406 -0.766225 0.330913 0.456563 0.333090 1.00000 4.6533 -1.8915 -1.6165 5.2767 23.0958 -50.0848 -48.3889 8.0606 1.7004 -16.4384 48.2218 -24.9588 -23.2630 8.0606 1.7004 -16.4384 -62.8007 -43.3733 23.7102 50.2641 -20.2496 -29.5957 20.7750 9.9060 -37.0946 -9.7791 -183.7039 -837.5231 -297.4979 288.8892 45.9670 -26.0133 -30.0233 17.5496 -91.4441 -338.5845 -373.5309 -195.5162 -115.9642 -35.7952 7.2585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF159 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7657835 RMSD=7.092e-09 Dipole=-1.8293595,-0.773321,0.6043665 Quadrupole=13.9413873,5.9004852,-19.8418725,23.3461369,17.1394458,-1.0218433 PG=C01 [X(H19O9)] 0 -2.9149117792 -0.9803239184 -1.7611848839 0 -3.4233733444 -0.1651984482 -1.6558062081 0 -3.4247451856 -1.5227015295 -2.3775522526 0 2.3628748311 2.2920031693 0.5679920875 0 -0.3405825792 -2.30273532 0.2956166214 0 -2.4797409988 -1.789525005 -0.2245496746 0 -1.7658166298 -0.110750827 2.4587749127 0 -1.972171317 -0.8603887388 1.8590027789 0 1.3765050616 2.0939906021 0.5345775662 0 1.1813910092 1.2105398726 1.0600430482 0 -1.9235083127 -0.4479114523 3.3493618995 0 1.0881646431 1.9745424227 -0.4433609501 0 0.5948175166 -2.1107606344 0.0610159243 0 1.0619887155 -2.9546842304 0.0949340024 0 3.9423259436 2.6276838773 0.6134366339 0 4.0932072905 3.5824562925 0.6011896989 0 -2.1008987649 -2.1508544878 0.6066185078 0 -2.6337700867 -2.9234482653 0.8323236944 0 0.904295663 -0.009138962 1.8221574666 0 -0.0324683713 0.0110437782 2.1312398917 0 0.934100059 -0.7790858224 1.2119037034 0 -0.1468333053 -0.735906579 -2.2666423563 0 0.2107495406 -1.2488957584 -1.5137427192 0 -1.1161106645 -0.7911821037 -2.1568920231 0 0.6649083939 1.8021841621 -1.9005169386 0 -0.0736466216 2.3866668937 -2.1138174356 0 0.3309063571 0.8770419694 -2.0440694069 0 4.3314816751 2.3229139588 1.4442881096 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:-2.9149,-.9803,-1.7612;-3.4234,-.1652,-1.6558;-3.4247,-1.5227,-2.3776;2.3629,2.292,.568;-.3406,-2.3027,.2956;-2.4797,-1.7895,-.2245;-1.7658,-.1108,2.4588;-1.9722,-.8604,1.859;1.3765,2.094,.5346;1.1814,1.2105,1.06;-1.9235,-.4479,3.3494;1.0882,1.9745,-.4434;.5948,-2.1108,.061;1.062,-2.9547,.0949;3.9423,2.6277,.6134;4.0932,3.5825,.6012;-2.1009,-2.1509,.6066;-2.6338,-2.9234,.8323;.9043,-.0091,1.8222;-.0325,.011,2.1312;.9341,-.7791,1.2119;-.1468,-.7359,-2.2666;.2107,-1.2489,-1.5137;-1.1161,-.7912,-2.1569;.6649,1.8022,-1.9005;-.0736,2.3867,-2.1138;.3309,.877,-2.0441;4.3315,2.3229,1.4443; 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/ CONF159 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 45 586.5233284175 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) -0.0232717325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966472 0.000000 0.966443 1.537444 0.000000 6.632362 6.668117 7.531583 0.000000 3.550546 4.228559 4.155279 5.338023 0.000000 1.790371 2.361646 2.366357 6.382627 2.260521 0.000000 4.459219 4.436241 5.304310 5.137546 3.393426 3.244719 0.000000 3.742847 3.865638 4.527364 5.513339 2.680788 2.337116 0.981970 0.000000 5.756578 5.739386 6.679294 1.006604 4.726171 5.525269 4.293903 4.657906 0.000000 5.434971 5.520176 6.364288 1.675584 3.904338 4.904534 3.519701 3.856428 1.046264 0.000000 5.232975 5.232708 6.017178 5.797951 3.907862 3.857741 0.965240 1.547151 5.027362 4.199029 0.000000 5.147088 5.138335 6.028115 1.657861 4.569739 5.190957 4.573407 4.764805 1.026534 1.688969 5.415090 0.000000 4.112968 4.783153 4.738071 4.771518 0.983293 3.104456 3.914317 3.374258 4.302933 3.517550 4.463211 4.145780 0.000000 4.812381 5.564602 5.319262 5.426216 1.559653 3.742127 4.655339 4.087070 5.077531 4.277240 5.078228 4.958601 0.965198 0.000000 8.104212 8.197755 8.969139 1.615368 6.538604 7.839445 6.594482 6.978493 2.621924 3.135365 7.166072 3.112821 5.827850 6.303017 0.000000 8.689851 8.697007 9.563219 2.158801 7.374778 8.528990 7.170674 7.622977 3.098457 3.783544 7.745785 3.564653 6.703972 7.223489 0.966698 0.000000 2.763920 3.287907 3.324518 6.298075 1.794019 0.982304 2.775750 1.802870 5.487826 4.719957 3.233284 5.318974 2.750668 3.303304 7.704222 8.440251 0.000000 3.252854 3.797658 3.590409 7.227535 2.435580 1.557719 3.363027 2.397498 6.430058 5.630024 3.601144 6.282554 3.417478 3.768734 8.608601 9.361220 0.965296 0.000000 5.326339 5.554215 6.218443 2.999273 3.023348 4.337106 2.746836 3.000008 2.510776 1.464656 3.243663 3.016848 2.759386 3.418246 4.200413 4.955752 3.885315 4.689443 0.000000 4.943911 5.086356 5.847147 3.658441 2.969515 3.844598 1.768222 2.143818 2.978792 2.014872 2.295755 3.426327 3.030077 3.760309 4.994950 5.667207 3.358077 4.131004 0.986644 0.000000 4.867715 5.252446 5.695322 3.447841 2.187671 3.839101 3.048099 2.978550 2.984805 2.010678 3.583899 3.216536 1.792488 2.448919 4.584066 5.419961 3.385164 4.179960 0.982912 1.550399 0.000000 2.824444 3.381500 3.372841 4.847889 3.009595 3.274555 5.034034 4.513126 4.263298 4.076723 5.897374 3.492293 2.803259 3.458507 6.027422 6.697064 3.751810 4.535833 4.283847 4.462329 3.642879 0.000000 3.146922 3.794922 3.746726 4.637157 2.165254 3.032002 4.580730 4.036272 4.090170 3.689897 5.370886 3.508009 1.835806 2.494426 5.785968 6.548922 3.263921 4.049623 3.625773 3.864259 2.858864 0.978714 0.000000 1.851498 2.442622 2.431790 5.388355 2.983460 2.567124 4.710572 4.106707 4.667051 4.431036 5.575711 3.929917 3.096398 3.807306 6.704562 7.339804 3.233498 3.973067 4.530615 4.495100 3.943640 0.977036 1.543924 0.000000 4.536174 4.543625 5.292230 3.035877 4.762812 5.059453 5.345201 5.308246 2.553665 3.062958 6.270890 1.527140 4.377632 5.173712 4.212230 4.602297 5.437089 6.378189 4.146867 4.466495 4.052478 2.689773 3.108849 3.156470 0.000000 4.419702 4.235854 5.155830 3.624597 5.278932 5.176795 5.478059 5.470929 3.033578 3.609956 6.426753 2.076072 5.040198 5.890525 4.860457 5.115061 5.665653 6.590243 4.710430 4.864750 4.700847 3.127168 3.695712 3.344744 0.965702 0.000000 3.750356 3.915562 4.469329 3.599149 4.004499 4.280300 5.064345 4.853535 3.037048 3.235747 5.993913 2.083318 3.664423 4.448814 4.813464 5.335876 4.701912 5.613080 4.007718 4.279626 3.702427 1.696873 2.194378 2.211235 0.994008 1.564447 0.000000 8.584676 8.714302 9.463312 2.155055 6.674149 8.129571 6.642963 7.073998 3.100301 3.362751 7.101527 3.768778 5.961004 6.353218 0.966768 1.534287 7.879836 8.741484 4.162555 4.986051 4.606366 6.571354 6.203886 7.234802 4.990254 5.662979 5.501253 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:3.1321,1.5559,-.7968;3.0187,1.6076,-1.7552;3.9367,2.0563,-.6065;-3.277,-.0955,-.3669;1.6794,-.7117,1.5171;3.1013,-.1065,-.1327;1.1933,-2.4179,-1.3757;1.8853,-1.9729,-.8395;-2.3805,-.1022,-.8245;-1.751,-.7873,-.3458;1.4154,-3.3568,-1.3474;-1.9641,.8343,-.7671;.8587,-.4432,1.9874;1.0052,-.6372,2.9215;-4.723,-.0733,.3529;-5.4233,.1216,-.2844;2.9258,-.9908,.2573;3.7877,-1.361,.4849;-.8805,-1.7692,.3048;-.1974,-2.0702,-.3404;-.3595,-1.3175,1.0052;.8786,2.1033,.8155;.8219,1.2668,1.3204;1.6572,1.9834,.2377;-1.3521,2.2309,-.6819;-1.1062,2.5508,-1.5593;-.508,2.1942,-.1584;-4.9411,-.9465,.7059; 0.8974435 0.4486738 0.3695725 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= 2.71D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.765783483624 -688.765783483606 0.000000000017 -688.765783484 2 6.863518131874e+02 -2.788546762972e+03 8.269166264793e+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. PT1384.700S Tue Aug 1 12:42:21 2023 -19.17100 -19.14962 -19.14929 -19.13635 -19.13457 -19.13387 -19.12802 -19.12721 -19.11892 -1.07554 -1.03986 -1.03571 -1.03034 -1.02400 -1.01946 -1.01697 -1.00484 -1.00106 -0.57539 -0.57267 -0.55209 -0.54976 -0.54929 -0.54332 -0.54100 -0.53686 -0.53186 -0.52719 -0.44740 -0.44427 -0.42472 -0.41697 -0.41357 -0.40496 -0.39345 -0.39084 -0.37786 -0.35033 -0.34318 -0.33742 -0.33580 -0.33428 -0.32884 -0.32493 -0.32057 0.00018 0.02404 0.03916 0.04871 0.05426 0.07418 0.09352 0.09730 0.10100 0.10452 0.10635 0.12344 0.12618 0.13500 0.14057 0.14154 0.14764 0.15142 0.16241 0.16412 0.17352 0.17766 0.18425 0.19389 0.19719 0.20090 0.20677 0.21163 0.22030 0.22299 0.23180 0.23304 0.24240 0.25489 0.25906 0.26091 0.26493 0.26697 0.27109 0.27522 0.28392 0.28966 0.29967 0.30420 0.30973 0.31881 0.34072 0.34602 0.36794 0.37291 0.39364 0.43010 0.44533 0.46184 0.47350 0.48490 0.49614 0.50199 0.50602 0.51464 0.52893 0.53532 0.54226 0.56085 0.57577 0.58980 0.59836 0.60861 0.62548 0.63809 0.65522 0.65792 0.66659 0.67317 0.90805 0.93316 0.93876 0.93966 0.94709 0.95636 0.97088 0.97477 0.98753 0.99290 1.00474 1.00600 1.01592 1.02966 1.03930 1.04492 1.05790 1.06144 1.06605 1.07703 1.08791 1.09332 1.11059 1.11380 1.13137 1.13294 1.14847 1.18068 1.21389 1.23389 1.23897 1.26224 1.26493 1.27160 1.27729 1.28727 1.29229 1.29988 1.30915 1.32364 1.33530 1.34407 1.36603 1.37537 1.39317 1.39908 1.41743 1.43171 1.45208 1.47414 1.49536 1.51513 1.54706 1.55918 1.57587 1.58215 1.58870 1.60102 1.60463 1.62322 1.64499 1.65332 1.66225 1.68324 1.69151 1.72056 1.72953 1.73580 1.77558 1.83129 1.84056 1.89607 1.92393 1.96584 1.97019 2.01807 2.02408 2.03533 2.03799 2.06467 2.09614 2.10523 2.21881 2.23038 2.24479 2.25184 2.27685 2.30900 2.32349 2.33679 2.33899 2.41902 2.43121 2.54790 2.55331 2.55975 2.56399 2.57453 2.58213 2.60184 2.61497 2.67935 2.69248 2.71369 2.72287 2.75584 2.76402 2.76507 2.78779 2.82757 2.83442 2.84033 3.06672 3.07971 3.09060 3.10279 3.11092 3.11494 3.11696 3.12860 3.13641 3.14004 3.14373 3.15204 3.15260 3.16881 3.18060 3.23842 3.27483 3.28018 3.28845 3.29207 3.29922 3.31232 3.31727 3.33569 3.33962 3.36432 3.50742 3.66532 3.67103 3.67681 3.69630 3.70740 3.72090 3.72537 3.75708 3.85273 3.86170 3.87890 3.88846 3.89397 3.90664 3.91955 3.92828 3.93622 3.95597 4.94929 4.96744 4.98557 4.99824 5.00647 5.02038 5.03234 5.04694 5.10255 5.35494 5.35616 5.38536 5.40377 5.41076 5.45030 5.47525 5.49545 5.58456 5.60040 5.63757 5.65398 5.65876 5.67712 5.70287 5.73729 5.75603 5.80443 49.83586 49.86546 49.87474 49.88734 49.90201 49.90567 49.91608 49.93368 49.95110 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 -0.650640 0.324857 0.334706 0.511541 0.392441 0.425714 -0.745132 0.419942 -0.731172 0.537610 0.325386 0.529153 -0.726175 0.357262 -0.644076 0.337243 -0.743165 0.341661 -0.795728 0.428922 0.405634 -0.779279 0.382546 0.406406 -0.766225 0.330913 0.456563 0.333090 1.00000 4.6533 -1.8915 -1.6165 5.2767 23.0958 -50.0848 -48.3889 8.0606 1.7004 -16.4384 48.2218 -24.9588 -23.2630 8.0606 1.7004 -16.4384 -62.8007 -43.3733 23.7102 50.2641 -20.2496 -29.5957 20.7750 9.9060 -37.0946 -9.7791 -183.7039 -837.5231 -297.4979 288.8892 45.9670 -26.0133 -30.0233 17.5496 -91.4441 -338.5845 -373.5309 -195.5162 -115.9642 -35.7952 7.2585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF159 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7657835 RMSD=7.092e-09 Dipole=-1.8293595,-0.773321,0.6043665 Quadrupole=13.9413873,5.9004852,-19.8418725,23.3461369,17.1394458,-1.0218433 PG=C01 [X(H19O9)] 0 -2.9149117792 -0.9803239184 -1.7611848839 0 -3.4233733444 -0.1651984482 -1.6558062081 0 -3.4247451856 -1.5227015295 -2.3775522526 0 2.3628748311 2.2920031693 0.5679920875 0 -0.3405825792 -2.30273532 0.2956166214 0 -2.4797409988 -1.789525005 -0.2245496746 0 -1.7658166298 -0.110750827 2.4587749127 0 -1.972171317 -0.8603887388 1.8590027789 0 1.3765050616 2.0939906021 0.5345775662 0 1.1813910092 1.2105398726 1.0600430482 0 -1.9235083127 -0.4479114523 3.3493618995 0 1.0881646431 1.9745424227 -0.4433609501 0 0.5948175166 -2.1107606344 0.0610159243 0 1.0619887155 -2.9546842304 0.0949340024 0 3.9423259436 2.6276838773 0.6134366339 0 4.0932072905 3.5824562925 0.6011896989 0 -2.1008987649 -2.1508544878 0.6066185078 0 -2.6337700867 -2.9234482653 0.8323236944 0 0.904295663 -0.009138962 1.8221574666 0 -0.0324683713 0.0110437782 2.1312398917 0 0.934100059 -0.7790858224 1.2119037034 0 -0.1468333053 -0.735906579 -2.2666423563 0 0.2107495406 -1.2488957584 -1.5137427192 0 -1.1161106645 -0.7911821037 -2.1568920231 0 0.6649083939 1.8021841621 -1.9005169386 0 -0.0736466216 2.3866668937 -2.1138174356 0 0.3309063571 0.8770419694 -2.0440694069 0 4.3314816751 2.3229139588 1.4442881096 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:-2.9149,-.9803,-1.7612;-3.4234,-.1652,-1.6558;-3.4247,-1.5227,-2.3776;2.3629,2.292,.568;-.3406,-2.3027,.2956;-2.4797,-1.7895,-.2245;-1.7658,-.1108,2.4588;-1.9722,-.8604,1.859;1.3765,2.094,.5346;1.1814,1.2105,1.06;-1.9235,-.4479,3.3494;1.0882,1.9745,-.4434;.5948,-2.1108,.061;1.062,-2.9547,.0949;3.9423,2.6277,.6134;4.0932,3.5825,.6012;-2.1009,-2.1509,.6066;-2.6338,-2.9234,.8323;.9043,-.0091,1.8222;-.0325,.011,2.1312;.9341,-.7791,1.2119;-.1468,-.7359,-2.2666;.2107,-1.2489,-1.5137;-1.1161,-.7912,-2.1569;.6649,1.8022,-1.9005;-.0736,2.3867,-2.1138;.3309,.877,-2.0441;4.3315,2.3229,1.4443; 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/ CONF159 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 45 586.5233284175 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) -0.0232717325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966472 0.000000 0.966443 1.537444 0.000000 6.632362 6.668117 7.531583 0.000000 3.550546 4.228559 4.155279 5.338023 0.000000 1.790371 2.361646 2.366357 6.382627 2.260521 0.000000 4.459219 4.436241 5.304310 5.137546 3.393426 3.244719 0.000000 3.742847 3.865638 4.527364 5.513339 2.680788 2.337116 0.981970 0.000000 5.756578 5.739386 6.679294 1.006604 4.726171 5.525269 4.293903 4.657906 0.000000 5.434971 5.520176 6.364288 1.675584 3.904338 4.904534 3.519701 3.856428 1.046264 0.000000 5.232975 5.232708 6.017178 5.797951 3.907862 3.857741 0.965240 1.547151 5.027362 4.199029 0.000000 5.147088 5.138335 6.028115 1.657861 4.569739 5.190957 4.573407 4.764805 1.026534 1.688969 5.415090 0.000000 4.112968 4.783153 4.738071 4.771518 0.983293 3.104456 3.914317 3.374258 4.302933 3.517550 4.463211 4.145780 0.000000 4.812381 5.564602 5.319262 5.426216 1.559653 3.742127 4.655339 4.087070 5.077531 4.277240 5.078228 4.958601 0.965198 0.000000 8.104212 8.197755 8.969139 1.615368 6.538604 7.839445 6.594482 6.978493 2.621924 3.135365 7.166072 3.112821 5.827850 6.303017 0.000000 8.689851 8.697007 9.563219 2.158801 7.374778 8.528990 7.170674 7.622977 3.098457 3.783544 7.745785 3.564653 6.703972 7.223489 0.966698 0.000000 2.763920 3.287907 3.324518 6.298075 1.794019 0.982304 2.775750 1.802870 5.487826 4.719957 3.233284 5.318974 2.750668 3.303304 7.704222 8.440251 0.000000 3.252854 3.797658 3.590409 7.227535 2.435580 1.557719 3.363027 2.397498 6.430058 5.630024 3.601144 6.282554 3.417478 3.768734 8.608601 9.361220 0.965296 0.000000 5.326339 5.554215 6.218443 2.999273 3.023348 4.337106 2.746836 3.000008 2.510776 1.464656 3.243663 3.016848 2.759386 3.418246 4.200413 4.955752 3.885315 4.689443 0.000000 4.943911 5.086356 5.847147 3.658441 2.969515 3.844598 1.768222 2.143818 2.978792 2.014872 2.295755 3.426327 3.030077 3.760309 4.994950 5.667207 3.358077 4.131004 0.986644 0.000000 4.867715 5.252446 5.695322 3.447841 2.187671 3.839101 3.048099 2.978550 2.984805 2.010678 3.583899 3.216536 1.792488 2.448919 4.584066 5.419961 3.385164 4.179960 0.982912 1.550399 0.000000 2.824444 3.381500 3.372841 4.847889 3.009595 3.274555 5.034034 4.513126 4.263298 4.076723 5.897374 3.492293 2.803259 3.458507 6.027422 6.697064 3.751810 4.535833 4.283847 4.462329 3.642879 0.000000 3.146922 3.794922 3.746726 4.637157 2.165254 3.032002 4.580730 4.036272 4.090170 3.689897 5.370886 3.508009 1.835806 2.494426 5.785968 6.548922 3.263921 4.049623 3.625773 3.864259 2.858864 0.978714 0.000000 1.851498 2.442622 2.431790 5.388355 2.983460 2.567124 4.710572 4.106707 4.667051 4.431036 5.575711 3.929917 3.096398 3.807306 6.704562 7.339804 3.233498 3.973067 4.530615 4.495100 3.943640 0.977036 1.543924 0.000000 4.536174 4.543625 5.292230 3.035877 4.762812 5.059453 5.345201 5.308246 2.553665 3.062958 6.270890 1.527140 4.377632 5.173712 4.212230 4.602297 5.437089 6.378189 4.146867 4.466495 4.052478 2.689773 3.108849 3.156470 0.000000 4.419702 4.235854 5.155830 3.624597 5.278932 5.176795 5.478059 5.470929 3.033578 3.609956 6.426753 2.076072 5.040198 5.890525 4.860457 5.115061 5.665653 6.590243 4.710430 4.864750 4.700847 3.127168 3.695712 3.344744 0.965702 0.000000 3.750356 3.915562 4.469329 3.599149 4.004499 4.280300 5.064345 4.853535 3.037048 3.235747 5.993913 2.083318 3.664423 4.448814 4.813464 5.335876 4.701912 5.613080 4.007718 4.279626 3.702427 1.696873 2.194378 2.211235 0.994008 1.564447 0.000000 8.584676 8.714302 9.463312 2.155055 6.674149 8.129571 6.642963 7.073998 3.100301 3.362751 7.101527 3.768778 5.961004 6.353218 0.966768 1.534287 7.879836 8.741484 4.162555 4.986051 4.606366 6.571354 6.203886 7.234802 4.990254 5.662979 5.501253 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:3.1321,1.5559,-.7968;3.0187,1.6076,-1.7552;3.9367,2.0563,-.6065;-3.277,-.0955,-.3669;1.6794,-.7117,1.5171;3.1013,-.1065,-.1327;1.1933,-2.4179,-1.3757;1.8853,-1.9729,-.8395;-2.3805,-.1022,-.8245;-1.751,-.7873,-.3458;1.4154,-3.3568,-1.3474;-1.9641,.8343,-.7671;.8587,-.4432,1.9874;1.0052,-.6372,2.9215;-4.723,-.0733,.3529;-5.4233,.1216,-.2844;2.9258,-.9908,.2573;3.7877,-1.361,.4849;-.8805,-1.7692,.3048;-.1974,-2.0702,-.3404;-.3595,-1.3175,1.0052;.8786,2.1033,.8155;.8219,1.2668,1.3204;1.6572,1.9834,.2377;-1.3521,2.2309,-.6819;-1.1062,2.5508,-1.5593;-.508,2.1942,-.1584;-4.9411,-.9465,.7059; 0.8974435 0.4486738 0.3695725 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= 1.65D-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= 556 556 556 556 556 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.773196042407 -688.790039278910 -0.016843236503 -688.790102503215 -0.000063224305 -688.790114426279 -0.000011923064 -688.790120679794 -0.000006253515 -688.790120731409 -0.000000051615 -688.790120753247 -0.000000021838 -688.790120753323 -0.000000000076 -688.790120753 8 6.862929154089e+02 -2.788635180246e+03 8.270396042618e+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. PT1171.600S Tue Aug 1 12:44:50 2023 -19.17064 -19.14932 -19.14900 -19.13617 -19.13436 -19.13373 -19.12797 -19.12708 -19.11898 -1.07473 -1.03910 -1.03470 -1.02951 -1.02310 -1.01864 -1.01603 -1.00387 -1.00019 -0.57440 -0.57178 -0.55120 -0.54883 -0.54818 -0.54240 -0.53999 -0.53586 -0.53092 -0.52636 -0.44737 -0.44431 -0.42483 -0.41702 -0.41368 -0.40503 -0.39374 -0.39124 -0.37809 -0.35072 -0.34349 -0.33770 -0.33606 -0.33463 -0.32906 -0.32517 -0.32091 -0.00098 0.02310 0.03730 0.04725 0.05249 0.07253 0.09191 0.09549 0.09982 0.10329 0.10498 0.12198 0.12488 0.13381 0.13941 0.14036 0.14609 0.15001 0.16048 0.16276 0.17223 0.17627 0.18193 0.19170 0.19488 0.19838 0.20420 0.20812 0.21758 0.21973 0.22854 0.23062 0.23845 0.25172 0.25597 0.25778 0.26223 0.26353 0.26841 0.27218 0.27713 0.28728 0.29471 0.29958 0.30372 0.31583 0.33389 0.33736 0.35209 0.36171 0.37607 0.41387 0.42913 0.44117 0.45296 0.46977 0.47580 0.47681 0.48764 0.48997 0.49180 0.49687 0.50869 0.51689 0.52310 0.53348 0.54780 0.54993 0.55417 0.56989 0.58576 0.58873 0.59166 0.59990 0.61177 0.61645 0.62888 0.63635 0.64676 0.66509 0.66905 0.67705 0.69308 0.71435 0.71813 0.72468 0.73909 0.75310 0.76595 0.77020 0.77649 0.78843 0.79812 0.81267 0.81752 0.82489 0.83693 0.84456 0.84546 0.86398 0.87212 0.87635 0.87733 0.88663 0.89124 0.89958 0.90451 0.91617 0.92424 0.93090 0.93851 0.94596 0.95433 0.96553 0.97100 0.97731 0.98965 0.99215 1.00181 1.00955 1.01577 1.02428 1.02985 1.03578 1.04357 1.05032 1.05582 1.06369 1.06949 1.08495 1.09390 1.09620 1.10896 1.11456 1.12201 1.13738 1.14586 1.15404 1.15562 1.16644 1.17699 1.18836 1.19475 1.19624 1.19878 1.20609 1.21357 1.22289 1.23590 1.24733 1.25347 1.27078 1.27662 1.30357 1.31160 1.32145 1.33144 1.33824 1.35342 1.36953 1.37464 1.39047 1.40003 1.41134 1.42519 1.43976 1.45350 1.46600 1.47715 1.49170 1.52052 1.52965 1.54368 1.55097 1.55313 1.56118 1.56730 1.57646 1.58780 1.59443 1.60508 1.61883 1.63787 1.64555 1.67489 1.67964 1.69321 1.70983 1.71842 1.76091 1.77613 1.78308 1.80949 1.84531 1.86842 1.91586 1.93660 1.95593 2.00947 2.03009 2.05565 2.09566 2.13533 2.19321 2.20015 2.21932 2.22679 2.24351 2.28465 2.30216 2.35844 2.37471 2.65808 2.70178 2.70834 2.72641 2.73317 2.74862 2.75170 2.76597 2.77080 2.78464 2.80557 2.82303 2.82956 2.87135 2.89619 2.92937 2.94399 2.95510 3.00446 3.08399 3.09888 3.11212 3.12143 3.13912 3.14915 3.17532 3.18494 3.19313 3.21277 3.23043 3.23324 3.23622 3.25439 3.27593 3.28711 3.29201 3.30134 3.32579 3.33282 3.33635 3.35701 3.36899 3.38721 3.38902 3.40165 3.41053 3.42455 3.43571 3.44337 3.44976 3.45868 3.46551 3.48015 3.49095 3.49656 3.51285 3.53256 3.54400 3.55340 3.56464 3.57097 3.57755 3.61725 3.62115 3.66207 3.70947 3.78808 3.80351 3.85845 3.88476 3.91078 3.96885 3.97285 3.97619 3.99159 4.00193 4.00541 4.02080 4.02650 4.03859 4.04477 4.07309 4.09291 4.10768 4.11898 4.14377 4.16107 4.19231 4.20132 4.20899 4.22036 4.22596 4.24451 4.27419 4.32076 4.32800 4.35213 4.35754 4.36934 4.38151 4.41091 4.42604 4.55385 4.56231 4.62883 4.63502 4.64049 4.65804 4.66915 4.74109 4.74891 4.75439 4.76923 4.81041 4.83694 4.84760 4.86163 4.86846 4.88734 4.89136 4.92104 5.03328 5.05545 5.07234 5.09736 5.11225 5.11772 5.13334 5.14473 5.15768 5.16361 5.17338 5.18246 5.18799 5.20165 5.21095 5.21775 5.24486 5.25200 5.26509 5.27196 5.28026 5.29024 5.29384 5.31190 5.32085 5.35714 5.35966 5.38304 5.39827 5.40386 5.41363 5.41865 5.43200 5.43932 5.44267 5.44559 5.46010 5.46522 5.48461 5.49409 5.52507 5.54146 5.55407 5.56345 5.56479 5.57307 5.57830 5.58067 5.58670 5.59152 5.59317 5.60214 5.61548 5.63417 5.64075 5.65297 5.67724 5.70050 5.71720 5.71971 5.72792 5.73777 5.76978 5.77997 5.81290 5.82976 5.86396 5.86792 5.90768 5.92904 5.95414 6.70696 6.77502 6.92987 6.94041 6.95098 6.96116 6.96746 6.97668 6.98400 6.99134 7.00842 7.01519 7.01920 7.02761 7.04395 7.07404 7.09586 7.10224 7.16636 14.36151 14.36918 14.37188 14.37669 14.38084 14.38465 14.38917 14.39331 14.40123 14.40822 14.40862 14.41245 14.41905 14.42446 14.42801 14.43269 14.43987 14.44368 14.44956 14.45319 14.45756 14.46644 14.47139 14.47998 14.48970 14.51268 14.52483 14.64151 14.65098 14.66068 14.66417 14.66838 14.67368 14.68408 14.69488 14.83073 14.88787 15.03485 15.05193 15.05402 15.05618 15.05995 15.06043 15.06838 15.08023 49.95134 49.98018 49.99359 50.00651 50.02358 50.03489 50.05051 50.06418 50.07905 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 -0.600400 0.290050 0.294333 0.582143 0.446020 0.483278 -0.811581 0.495823 -0.912858 0.693186 0.300052 0.635659 -0.737690 0.309438 -0.626461 0.309510 -0.761641 0.298340 -0.948255 0.496827 0.456847 -0.885694 0.429518 0.457579 -0.847807 0.301320 0.545956 0.306507 1.00000 4.2844 -1.7422 -1.5789 4.8871 22.2297 -49.4976 -47.9127 7.8223 1.5676 -15.9128 47.2898 -24.4374 -22.8525 7.8223 1.5676 -15.9128 -63.2974 -41.6411 23.0125 48.3483 -18.2835 -28.5357 19.7261 9.5569 -36.1762 -9.6330 -214.9950 -831.6936 -294.6857 278.9593 45.5704 -25.0607 -27.3017 16.8767 -89.0377 -337.9436 -373.0877 -194.0081 -114.6852 -34.8367 7.1720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF159 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7901208 RMSD=9.208e-09 Dipole=-1.7065251,-0.6847293,0.5620251 Quadrupole=13.733527,5.6695858,-19.4031128,22.9200424,16.6660963,-0.9477807 PG=C01 [X(H19O9)] 0 -2.9149117792 -0.9803239184 -1.7611848839 0 -3.4233733444 -0.1651984482 -1.6558062081 0 -3.4247451856 -1.5227015295 -2.3775522526 0 2.3628748311 2.2920031693 0.5679920875 0 -0.3405825792 -2.30273532 0.2956166214 0 -2.4797409988 -1.789525005 -0.2245496746 0 -1.7658166298 -0.110750827 2.4587749127 0 -1.972171317 -0.8603887388 1.8590027789 0 1.3765050616 2.0939906021 0.5345775662 0 1.1813910092 1.2105398726 1.0600430482 0 -1.9235083127 -0.4479114523 3.3493618995 0 1.0881646431 1.9745424227 -0.4433609501 0 0.5948175166 -2.1107606344 0.0610159243 0 1.0619887155 -2.9546842304 0.0949340024 0 3.9423259436 2.6276838773 0.6134366339 0 4.0932072905 3.5824562925 0.6011896989 0 -2.1008987649 -2.1508544878 0.6066185078 0 -2.6337700867 -2.9234482653 0.8323236944 0 0.904295663 -0.009138962 1.8221574666 0 -0.0324683713 0.0110437782 2.1312398917 0 0.934100059 -0.7790858224 1.2119037034 0 -0.1468333053 -0.735906579 -2.2666423563 0 0.2107495406 -1.2488957584 -1.5137427192 0 -1.1161106645 -0.7911821037 -2.1568920231 0 0.6649083939 1.8021841621 -1.9005169386 0 -0.0736466216 2.3866668937 -2.1138174356 0 0.3309063571 0.8770419694 -2.0440694069 0 4.3314816751 2.3229139588 1.4442881096