Gaussian 16 GINC-CIBELES04 LAMSABHI Optimization basicity/ CONF189 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:1.5329,-1.9469,1.0357;.8648,-2.3752,.4417;2.0394,-2.6622,1.4333;1.709,1.095,.2389;-.8746,-2.177,-.7688;-2.662,-1.5153,2.1273;-1.8588,-.6821,-.8567;-2.6535,-.8219,-1.3831;.9742,1.652,.6761;.6153,1.0478,1.433;-2.1656,-.6573,.076;.1976,1.7584,-.0382;-.3173,-2.9629,-.5931;.1164,-3.1509,-1.4317;2.7239,.0667,-.3295;3.5826,.2496,.0672;-2.4462,-.6329,1.8047;-3.1664,-.0693,2.1089;.1937,.0079,2.4448;-.7523,-.1793,2.287;.6638,-.7732,2.0819;.2971,2.3795,-3.3804;-.284,3.0072,-3.8228;1.0802,2.8969,-3.1647;-.8526,1.8654,-.9805;-.4515,2.039,-1.8647;-1.2409,.964,-1.0281;2.4003,-.7453,.1247; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228867/Gau-19855.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228867/" 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/ CONF189 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 2 4 4 5 5 6 7 7 7 9 9 10 11 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 21 28 13 9 15 7 13 17 8 11 27 10 12 19 17 25 14 16 28 18 20 20 21 23 24 26 26 27 0.9913 0.9624 1.7965 1.7396 1.6774 1.0205 1.5526 1.792 0.9793 0.9641 0.9634 0.9822 1.7666 1.0329 1.0605 1.5109 1.7515 1.415 0.9626 0.9634 0.9851 0.9637 1.8187 0.9772 0.9812 0.963 0.963 1.7245 0.9863 0.9827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 5 8 8 11 4 4 10 2 2 5 4 4 16 6 6 6 11 11 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 21 28 21 28 28 8 11 27 11 27 27 10 12 12 5 14 14 16 28 28 11 18 20 18 20 20 20 21 21 24 26 26 26 27 27 106.3269 107.7692 108.7049 119.9771 117.8592 95.4423 111.0255 98.3985 126.1535 105.3594 111.7643 100.2418 104.1735 107.0722 107.3266 103.3276 106.7589 104.8819 107.8243 99.3407 105.0375 110.6954 105.2146 110.3642 116.0628 96.6599 117.8071 107.0882 99.5872 104.5711 104.0865 105.6965 105.1988 107.973 104.8417 106.1812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 9 7 9 7 9 17 1 22 7 1 1 9 7 9 7 9 17 1 22 7 1 2 4 5 10 11 12 20 21 26 27 28 2 4 5 10 11 12 20 21 26 27 28 13 15 13 19 17 25 19 19 25 25 15 13 15 13 19 17 25 19 19 25 25 15 6 5 4 5 1 2 2 4 4 10 7 6 5 4 5 1 2 2 4 4 10 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.7868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3881 176.0403 174.7756 171.2784 178.5951 173.2886 166.5198 178.5218 171.5721 170.8198 175.2229 185.3597 173.073 173.7968 177.7382 179.2385 177.5583 174.1084 178.1991 182.5245 170.507 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 3 3 21 21 28 28 2 2 3 3 21 21 2 2 3 3 28 28 8 8 11 11 27 27 5 5 5 8 8 8 27 27 27 5 5 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 6 6 11 11 18 18 23 23 24 24 1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 19 19 25 25 25 25 5 14 5 14 5 14 4 16 4 16 4 16 10 20 10 20 10 20 2 14 2 14 2 14 6 18 20 6 18 20 6 18 20 12 26 12 26 12 26 16 28 16 28 20 21 20 21 26 27 26 27 10 21 10 21 10 21 12 27 12 27 168.035 -82.3009 37.5272 147.1913 -63.2666 46.3975 93.5384 -157.1435 -142.6405 -33.3223 -15.6395 93.6786 -94.864 12.9735 140.7524 -111.41 15.0513 122.8888 -176.0107 72.4613 -66.4807 -178.0088 40.6961 -70.8319 -42.3175 -164.3431 71.1111 72.432 -49.5937 -174.1394 -170.0884 67.886 -56.6598 -41.5845 72.0405 175.1844 -71.1905 64.4049 178.03 -94.0257 14.206 154.412 -97.3562 -120.216 -12.6154 -8.6283 98.9723 -42.1768 70.5747 -153.1266 -40.3752 155.6901 52.4777 41.708 -61.5044 -81.9444 174.8432 -141.8294 106.1487 -32.2865 -144.3085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 607.9450743920 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= 2.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 55 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00196 0.00261 0.00350 0.00366 0.00447 0.00512 0.00640 0.00724 0.00870 0.01059 0.01131 0.01224 0.01424 0.01611 0.01786 0.02060 0.02310 0.02444 0.02792 0.03015 0.03442 0.03581 0.03769 0.03876 0.03989 0.04346 0.04619 0.04754 0.04893 0.04945 0.05074 0.05430 0.05587 0.05625 0.05850 0.06135 0.06219 0.06445 0.06625 0.06736 0.06836 0.07062 0.07149 0.07533 0.07727 0.07825 0.07902 0.08103 0.08337 0.08653 0.09830 0.10373 0.10528 0.11564 0.13077 0.14399 0.32311 0.36970 0.39664 0.41865 0.45490 0.47768 0.48930 0.49607 0.49960 0.50858 0.52171 0.52746 0.54144 0.54717 0.54735 0.54756 0.54964 0.55065 0.58106 0.60698 0.66993 -1.80634829e-07 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 1.87251 1.82371 3.39801 3.38433 3.27381 1.90375 3.08799 3.45936 1.84930 1.82662 1.82391 1.85531 3.35743 1.96070 1.95988 2.84827 3.36629 2.85520 1.84679 1.82464 1.86215 1.82681 3.41558 1.85274 1.85773 1.82348 1.84912 3.44619 1.85349 1.85968 1.85899 1.84020 1.75260 2.14123 2.13353 1.68580 2.09635 2.02092 1.48479 1.85535 2.05047 1.93965 1.82270 1.83563 1.86803 1.84677 1.74604 1.82220 2.07923 1.75702 1.87044 2.03982 1.84027 2.02564 1.97843 1.62911 1.95170 1.90983 1.74954 1.85379 1.86085 2.24129 1.80372 1.75157 1.84064 1.82895 3.14025 2.89977 3.01647 3.07435 3.02316 3.06263 3.13977 2.86489 2.88051 3.04897 2.78306 2.98396 3.20199 3.18536 3.01596 3.06210 3.21344 3.05457 3.11281 3.28031 3.05896 3.08871 2.21549 -2.19888 -0.11817 1.75065 -1.83065 0.03816 1.55098 -2.56144 -2.69150 -0.52072 -0.29539 1.87538 -1.32236 0.61175 2.78058 -1.56850 0.44260 2.37671 -2.73221 1.74984 -0.42455 -2.22569 1.49400 -0.30714 -1.36587 2.72962 0.73516 1.04965 -1.13804 -3.13250 -2.96760 1.12790 -0.86657 -1.42881 0.38095 2.74445 -1.72898 0.57851 2.38827 -1.79902 0.22149 2.57573 -1.68694 -2.40158 -0.47365 -0.49153 1.43640 -0.00871 1.87388 -1.91740 -0.03481 3.01436 1.15418 0.88207 -0.97810 -1.14569 -3.00587 -2.24446 2.18840 -0.09795 -1.94828 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00036 -0.00020 0.00038 0.00010 -0.00051 -0.00034 0.00001 -0.00000 0.00001 -0.00003 -0.00059 -0.00013 -0.00005 0.00031 0.00044 0.00009 -0.00006 0.00000 0.00003 0.00000 0.00025 -0.00002 -0.00003 0.00001 0.00001 -0.00020 -0.00001 0.00003 -0.00012 -0.00008 -0.00030 0.00019 0.00028 -0.00009 0.00004 -0.00006 -0.00006 -0.00004 -0.00001 0.00014 0.00001 0.00005 0.00011 0.00001 -0.00002 0.00009 -0.00029 -0.00039 -0.00000 0.00004 -0.00001 0.00026 0.00003 -0.00023 -0.00011 0.00012 0.00006 -0.00004 -0.00008 -0.00044 -0.00020 0.00019 -0.00039 0.00007 -0.00004 0.00016 0.00005 -0.00013 0.00028 -0.00016 -0.00021 -0.00006 0.00009 0.00032 0.00023 0.00028 -0.00043 -0.00018 -0.00031 0.00028 0.00015 -0.00016 0.00003 0.00016 0.00017 0.00031 0.00033 0.00046 0.00031 0.00044 0.00044 0.00057 0.00011 -0.00039 -0.00030 -0.00080 0.00020 -0.00030 0.00026 0.00040 0.00036 0.00050 -0.00009 0.00005 -0.00016 -0.00018 -0.00029 -0.00032 -0.00015 -0.00018 0.00017 0.00024 0.00040 0.00001 0.00008 0.00024 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0.00007 -0.00014 -0.00003 0.00014 0.00001 -0.00008 -0.00011 -0.00014 -0.00032 0.00034 -0.00015 0.00008 0.00004 0.00005 -0.00038 -0.00007 0.00039 -0.00027 -0.00033 0.00005 -0.00000 0.00000 0.00019 0.00003 -0.00049 0.00008 -0.00038 0.00022 0.00014 -0.00019 -0.00005 0.00019 -0.00015 0.00020 0.00007 0.00025 -0.00009 0.00009 0.00009 0.00027 0.00021 -0.00044 -0.00019 -0.00084 0.00023 -0.00042 0.00021 0.00036 0.00030 0.00045 -0.00006 0.00009 -0.00004 -0.00020 -0.00029 -0.00045 0.00004 -0.00012 0.00060 0.00078 0.00080 0.00035 0.00053 0.00055 0.00009 0.00027 0.00029 -0.00032 0.00001 -0.00068 -0.00036 -0.00055 -0.00023 0.00005 -0.00017 -0.00016 -0.00037 0.00013 0.00006 0.00020 0.00013 -0.00029 -0.00016 -0.00026 -0.00013 -0.00067 -0.00059 -0.00047 -0.00040 -0.00044 -0.00037 0.00067 0.00075 0.00001 0.00009 1.87250 1.82373 3.39829 3.38381 3.27416 1.90389 3.08733 3.45867 1.84932 1.82662 1.82393 1.85530 3.35679 1.96055 1.95984 2.84865 3.36666 2.85515 1.84675 1.82465 1.86221 1.82681 3.41566 1.85274 1.85771 1.82349 1.84916 3.44604 1.85347 1.85972 1.85884 1.84020 1.75237 2.14145 2.13374 1.68568 2.09655 2.02060 1.48511 1.85522 2.05025 1.93988 1.82265 1.83573 1.86817 1.84686 1.74622 1.82229 2.07873 1.75680 1.87048 2.03973 1.84025 2.02584 1.97850 1.62898 1.95167 1.90996 1.74955 1.85371 1.86073 2.24116 1.80340 1.75191 1.84049 1.82904 3.14030 2.89982 3.01610 3.07428 3.02355 3.06236 3.13944 2.86494 2.88051 3.04897 2.78325 2.98399 3.20150 3.18544 3.01559 3.06233 3.21359 3.05438 3.11276 3.28050 3.05881 3.08891 2.21556 -2.19863 -0.11826 1.75074 -1.83056 0.03843 1.55118 -2.56188 -2.69168 -0.52156 -0.29516 1.87496 -1.32215 0.61211 2.78088 -1.56805 0.44254 2.37680 -2.73225 1.74964 -0.42484 -2.22614 1.49404 -0.30726 -1.36527 2.73041 0.73596 1.05001 -1.13751 -3.13195 -2.96750 1.12817 -0.86628 -1.42913 0.38096 2.74377 -1.72933 0.57796 2.38804 -1.79898 0.22132 2.57557 -1.68731 -2.40145 -0.47359 -0.49133 1.43653 -0.00901 1.87372 -1.91766 -0.03494 3.01369 1.15360 0.88160 -0.97850 -1.14614 -3.00623 -2.24379 2.18914 -0.09794 -1.94819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.001486 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.872945e-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 2 4 4 5 5 6 7 7 7 9 9 10 11 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 21 28 13 9 15 7 13 17 8 11 27 10 12 19 17 25 14 16 28 18 20 20 21 23 24 26 26 27 0.9909 0.9651 1.7981 1.7909 1.7324 1.0074 1.6341 1.8306 0.9786 0.9666 0.9652 0.9818 1.7767 1.0376 1.0371 1.5072 1.7814 1.5109 0.9773 0.9656 0.9854 0.9667 1.8074 0.9804 0.9831 0.9649 0.9785 1.8236 0.9808 0.9841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 5 5 5 8 8 11 4 4 10 2 2 5 4 4 16 6 6 6 11 11 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 21 28 21 28 28 8 11 27 11 27 27 10 12 12 5 14 14 16 28 28 11 18 20 18 20 20 20 21 21 24 26 26 26 27 27 106.5125 105.4357 100.4164 122.6835 122.2426 96.5895 120.1118 115.7899 85.0722 106.304 117.483 111.134 104.4329 105.174 107.0301 105.8119 100.0406 104.4045 119.131 100.6698 107.1682 116.8733 105.4395 116.0604 113.3558 93.3413 111.8241 109.4252 100.2412 106.2141 106.6187 128.4167 103.3455 100.3575 105.4611 104.7913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 9 7 9 7 9 17 1 22 7 1 1 9 7 9 7 9 17 1 22 7 2 4 5 10 11 12 20 21 26 27 28 2 4 5 10 11 12 20 21 26 27 13 15 13 19 17 25 19 19 25 25 15 13 15 13 19 17 25 19 19 25 25 6 5 4 5 1 2 2 4 4 10 7 6 5 4 5 1 2 2 4 4 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.9232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.1444 172.8311 176.1475 173.2142 175.4757 179.8955 164.1461 165.041 174.693 159.4578 170.9684 183.4602 182.5075 172.802 175.4456 184.1167 175.0141 178.3511 187.9481 175.2655 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 3 3 21 21 28 28 2 2 3 3 21 21 2 2 3 3 28 28 8 8 11 11 27 27 5 5 5 8 8 8 27 27 27 5 5 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 6 6 11 11 18 18 23 23 24 1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 19 19 25 25 25 5 14 5 14 5 14 4 16 4 16 4 16 10 20 10 20 10 20 2 14 2 14 2 14 6 18 20 6 18 20 6 18 20 12 26 12 26 12 26 16 28 16 28 20 21 20 21 26 27 26 27 10 21 10 21 10 21 12 27 12 126.9381 -125.9868 -6.7705 100.3046 -104.8887 2.1864 88.8643 -146.7596 -154.2114 -29.8353 -16.9247 107.4514 -75.7657 35.0507 159.3154 -89.8682 25.359 136.1754 -156.544 100.2584 -24.325 -127.5226 85.6 -17.5975 -78.2585 156.3959 42.1217 60.1407 -65.2049 -179.4791 -170.0307 64.6237 -49.6506 -81.8647 21.8268 157.2454 -99.0631 33.1462 136.8377 -103.0764 12.6905 147.5784 -96.6547 -137.6004 -27.1382 -28.1624 82.2998 -0.4991 107.3655 -109.8591 -1.9944 172.7099 66.1299 50.5391 -56.0409 -65.6434 -172.2235 -128.5982 125.3859 -5.612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0248059662 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:1.5329,-1.9469,1.0357;.8648,-2.3752,.4417;2.0394,-2.6622,1.4333;1.7091,1.095,.2389;-.8746,-2.177,-.7688;-2.662,-1.5153,2.1274;-1.8588,-.6821,-.8567;-2.6535,-.822,-1.3831;.9742,1.652,.6761;.6153,1.0478,1.4331;-2.1656,-.6573,.076;.1975,1.7584,-.0382;-.3173,-2.9629,-.5931;.1164,-3.1509,-1.4317;2.7239,.0667,-.3295;3.5826,.2496,.0672;-2.4462,-.6329,1.8047;-3.1664,-.0693,2.1089;.1937,.0079,2.4448;-.7523,-.1793,2.287;.6638,-.7732,2.0819;.2971,2.3795,-3.3804;-.284,3.0072,-3.8228;1.0802,2.8969,-3.1647;-.8526,1.8654,-.9805;-.4515,2.039,-1.8647;-1.2409,.964,-1.0281;2.4003,-.7453,.1247; 0.000000 0.991281 0.000000 0.962415 1.563735 0.000000 3.149462 3.577182 3.956275 0.000000 3.017478 2.128410 3.684563 4.289084 0.000000 4.356051 4.002400 4.888818 5.430083 3.466991 0.000000 4.084742 3.459908 4.935736 4.133786 1.791953 3.200643 0.000000 4.964101 4.256899 5.774266 5.033617 2.319045 3.578288 0.963385 0.000000 3.659759 4.035544 4.507829 1.020481 4.490745 5.035885 3.977912 4.849850 0.000000 3.157270 3.572433 3.973969 1.619987 4.179357 4.218125 3.789078 4.702324 1.032863 0.000000 4.032815 3.502695 4.852290 4.255569 2.165623 2.278338 0.982190 1.547278 3.943521 3.533059 0.000000 4.082423 4.214587 5.009975 1.673799 4.143733 4.856331 3.294665 4.073757 1.060549 1.686425 3.381273 0.000000 2.666206 1.677399 3.122651 4.611374 0.979336 3.872202 2.765468 3.265803 4.957452 4.589224 3.029854 4.781622 0.000000 3.089384 2.161370 3.484985 4.832681 1.539483 4.802216 3.213541 3.619168 5.314732 5.107320 3.701195 5.103883 0.962633 0.000000 2.708729 3.164538 3.320100 1.552551 4.263395 6.127583 4.673376 5.551264 2.566298 2.918108 4.959470 3.054403 4.300851 4.285690 0.000000 3.156594 3.796910 3.567392 2.062589 5.143332 6.808382 5.597408 6.491578 3.023411 3.362621 5.819325 3.707582 5.095660 5.081828 0.963412 0.000000 4.260492 3.982058 4.937364 4.764801 3.387799 0.964075 2.725949 3.200146 4.265409 3.512241 1.751534 4.012972 3.963725 4.835487 5.636924 6.335956 0.000000 5.173089 4.934333 5.854962 5.349965 4.239757 1.531622 3.298501 3.608805 4.707474 4.000759 2.340919 4.389353 4.877618 5.727881 6.376539 7.058254 0.963725 0.000000 2.756848 3.184644 3.399894 2.888545 4.030113 3.252099 3.948305 4.842317 2.537807 1.510888 3.408840 3.038009 4.279677 5.001100 3.755270 4.146751 2.790989 3.377766 0.000000 3.148387 3.292755 3.832420 3.446210 3.652847 2.336134 3.370497 4.182964 2.988197 2.026157 2.667308 3.172268 4.028984 4.838760 4.357819 4.889004 1.818727 2.423188 0.977174 0.000000 1.796511 2.301535 2.425178 2.824705 3.530342 3.407894 3.873926 4.797164 2.820294 1.933741 3.470251 3.334824 3.593460 4.277648 3.280900 3.691103 3.125506 3.894442 0.981204 1.549214 0.000000 6.304582 6.126888 7.185158 4.091868 5.381000 7.366248 4.515582 4.790051 4.176508 5.004417 5.218581 3.400915 6.057055 5.866445 4.532842 5.217021 6.594376 6.937196 6.290334 6.306200 6.317481 0.000000 7.172833 6.962488 8.072581 4.911853 6.045773 7.842991 4.988841 5.121426 4.864129 5.680829 5.671785 4.014299 6.787764 6.618079 5.467799 6.138954 7.042313 7.277211 6.964666 6.906695 7.074922 0.962955 0.000000 6.427366 6.391233 7.277713 3.902176 5.941847 7.840727 5.174304 5.562725 4.038888 4.977372 5.802485 3.442395 6.550038 6.364541 4.330135 4.869855 7.041968 7.392002 6.371666 6.522371 6.416310 0.963024 1.518587 0.000000 4.928479 4.791190 5.889798 2.939819 4.048008 4.935820 2.741860 3.259972 2.475293 2.940823 3.033833 1.414975 4.873336 5.128914 4.055935 4.835220 4.066761 4.317530 4.034574 3.855827 4.317383 2.710289 3.115385 3.093543 0.000000 5.313961 5.151493 6.259637 3.159836 4.376581 5.784096 3.225030 3.642188 2.939084 3.604958 3.738182 1.958610 5.162746 5.238772 4.041084 4.817520 4.958030 5.253992 4.807633 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6.721356 5.118538 5.388213 4.687186 0.000000 4.741097 4.208997 5.382246 3.975952 3.971578 7.835732 5.055107 5.581509 4.528872 5.112916 5.788735 4.009029 3.545878 2.573190 3.376031 3.961930 7.133487 7.653268 6.060929 6.351805 5.611724 0.964945 0.000000 3.465130 3.156527 4.189953 2.550883 3.535585 6.915192 4.629254 5.369514 3.253291 3.772129 5.150086 2.990623 3.112712 2.264354 1.849796 2.562960 6.204360 6.741882 4.704643 5.139823 4.248627 0.978514 1.558429 0.000000 4.564824 4.116742 5.498640 2.919798 3.120661 5.299274 2.756001 3.342827 2.544536 3.022070 3.233954 1.510906 3.595626 3.126702 3.870420 4.744409 4.414218 4.626011 4.100460 4.044679 4.198816 2.776695 3.515140 3.076960 0.000000 4.322150 3.801663 5.215994 2.883701 2.925456 5.870204 3.120721 3.711626 2.850753 3.394505 3.746087 1.943638 3.160168 2.482147 3.422520 4.295786 5.043889 5.386906 4.458360 4.521522 4.352367 1.823645 2.538444 2.259858 0.980825 0.000000 4.353312 3.798199 5.241262 3.392644 2.439049 4.523502 1.776676 2.381353 2.965358 3.121130 2.319118 2.010984 3.118739 2.891539 4.278190 5.211772 3.693638 3.985715 3.867451 3.610507 3.932263 3.142868 3.947907 3.518876 0.984103 1.556702 0.000000 1.790911 2.197934 2.445992 2.058533 3.847912 6.120478 4.969742 5.889586 2.902667 2.903120 5.098222 3.282790 3.396828 3.125386 0.985407 1.570045 5.549874 6.178281 3.322854 4.039626 2.679514 3.106076 3.790718 2.292772 4.139903 3.739876 4.328709 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:.5752,1.4996,1.731;.5089,.5246,1.8951;.6463,1.9192,2.5972;1.2389,1.1795,-1.3741;-.339,-1.4588,1.4154;-4.1095,.4411,.6605;-1.7191,-1.8472,.2771;-2.1907,-2.6856,.3563;.3813,.9863,-1.8661;-.3593,1.3952,-1.2655;-2.4062,-1.1519,.1859;.2711,-.0442,-1.8252;.4612,-1.207,1.9194;1.2023,-1.4064,1.3143;2.4333,1.3166,-.2673;3.0969,2.0096,-.3753;-3.4611,.2664,-.0348;-3.9668,.2435,-.8584;-1.2867,1.9958,-.2403;-2.071,1.4176,-.1317;-.7463,1.881,.5728;2.4831,-1.4607,-.0386;3.3253,-1.9316,-.0415;2.6937,-.51,-.1346;.2252,-1.5445,-1.6526;1.0532,-1.6892,-1.1471;-.4969,-1.7121,-1.0053;1.9108,1.5371,.5386; 0.8841882 0.6387393 0.5661360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.89D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -3.90131315e-01 -1.20365966e+00 6.63954086e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.000056028 0.001757461 0.000760799 -0.000081198 -0.000587283 -0.000050823 0.001602366 -0.001978129 0.001245080 -0.001615792 0.001679976 0.000974733 -0.002253945 0.002545950 -0.000313096 -0.000592200 -0.002800577 0.000973923 0.001760183 0.000282340 -0.000436324 -0.001906410 -0.000381138 -0.002000155 0.000202511 0.000184996 0.000511058 0.000911828 0.001596899 -0.001938258 -0.000358510 -0.000070889 0.002019952 0.001983132 0.000101775 0.002119363 -0.000291415 -0.001877574 0.001230376 0.001327555 -0.001305126 -0.002731163 0.000509077 0.000180710 -0.002254218 0.002975437 0.000690974 0.000211036 0.002115522 0.000484556 -0.000707758 -0.002122996 0.002339614 0.000784411 0.000566483 0.000174653 0.002569082 -0.002448929 -0.000456124 -0.000056869 0.000927849 -0.001359352 -0.001021890 -0.000394341 -0.002249850 0.000277112 -0.002518264 0.001779690 -0.002369372 0.003685409 0.001228868 0.000581238 -0.001956730 0.001240324 -0.001141722 -0.000137356 0.000104982 -0.000349184 -0.001085951 -0.001599715 -0.000034583 -0.000859340 -0.001708010 0.001147252 0.003685409 0.001485696 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.774561398389 -688.774562439559 -0.000001041170 -688.774562437056 0.000000002503 -688.774562452527 -0.000000015471 -688.774562452751 -0.000000000224 -688.774562452752 -0.000000000001 -688.774562453 6 6.863571108393e+02 -2.884535162020e+03 8.739476512966e+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) PT29955.700S Tue Aug 1 12:57:38 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 -0.781267 0.455093 0.342315 0.487687 0.409058 0.324774 -0.743565 0.345021 -0.700519 0.457074 0.440575 0.524759 -0.729427 0.320834 -0.737670 0.332003 -0.646548 0.335177 -0.717317 0.409884 0.371156 -0.639006 0.327736 0.325346 -0.813925 0.455788 0.411715 0.433248 1.00000 -19.17593 -19.15121 -19.14368 -19.13580 -19.13532 -19.13286 -19.12954 -19.12906 -19.11854 -1.08147 -1.04112 -1.03458 -1.02875 -1.02318 -1.02022 -1.01132 -1.01060 -0.99957 -0.57192 -0.57074 -0.55702 -0.55239 -0.54779 -0.54624 -0.54018 -0.53656 -0.53409 -0.52703 -0.45589 -0.44320 -0.43092 -0.41908 -0.41418 -0.40055 -0.39608 -0.39346 -0.37549 -0.34445 -0.34378 -0.33616 -0.33367 -0.33360 -0.33216 -0.33092 -0.32157 0.00117 0.02685 0.04522 0.05579 0.06643 0.07479 0.09544 0.10020 0.10420 0.10947 0.12170 0.12695 0.13118 0.13877 0.15045 0.15317 0.15682 0.16392 0.16569 0.17033 0.18610 0.19447 0.19886 0.20681 0.21011 0.21445 0.21740 0.22632 0.23496 0.23946 0.24228 0.24594 0.25324 0.25913 0.26200 0.26851 0.27296 0.27483 0.27839 0.28672 0.28883 0.29580 0.30027 0.30607 0.31581 0.32490 0.34416 0.40389 0.41790 0.43269 0.44187 0.44697 0.45436 0.47634 0.49221 0.50194 0.51176 0.51584 0.53190 0.54716 0.54999 0.56063 0.56545 0.57318 0.58049 0.58929 0.60570 0.61970 0.63174 0.64116 0.65662 0.66270 0.67778 0.68469 0.90975 0.92331 0.93074 0.93953 0.95092 0.96474 0.98087 0.98870 1.00438 1.01448 1.01805 1.03087 1.03743 1.04475 1.05076 1.06089 1.06731 1.06873 1.07526 1.08369 1.08735 1.09113 1.11376 1.11437 1.12249 1.14954 1.16672 1.18163 1.21380 1.24323 1.26097 1.27969 1.28787 1.29125 1.29285 1.31099 1.31702 1.33386 1.34127 1.35286 1.37859 1.39763 1.41399 1.42554 1.43616 1.45806 1.48608 1.49118 1.50913 1.51356 1.53553 1.54068 1.56117 1.56950 1.58571 1.60236 1.60685 1.60862 1.62126 1.63229 1.66847 1.69080 1.70899 1.72415 1.73755 1.75369 1.75978 1.77602 1.80317 1.81627 1.82081 1.83098 1.88607 1.96956 2.03010 2.04554 2.04840 2.06097 2.09064 2.15347 2.18189 2.21107 2.23177 2.24977 2.27777 2.31056 2.32755 2.34758 2.36267 2.38146 2.42353 2.43287 2.47936 2.52750 2.56026 2.56430 2.57756 2.59673 2.60122 2.66742 2.67782 2.70926 2.71368 2.73204 2.75238 2.78027 2.81329 2.81915 2.82668 2.89274 2.89528 2.93464 3.07025 3.08728 3.08810 3.09414 3.09757 3.10875 3.11492 3.12465 3.13460 3.13798 3.14921 3.15644 3.16767 3.17658 3.19179 3.21285 3.27955 3.28751 3.29233 3.30032 3.31101 3.31920 3.32412 3.33845 3.34864 3.38591 3.48739 3.65656 3.67280 3.68419 3.69337 3.71418 3.72298 3.73052 3.75775 3.85921 3.88196 3.90367 3.90745 3.91277 3.92171 3.92688 3.94104 3.95031 3.97670 4.97352 4.99344 4.99718 5.00775 5.01346 5.01525 5.03367 5.05655 5.21627 5.37772 5.39392 5.40303 5.43201 5.45203 5.46567 5.48506 5.51051 5.59400 5.62994 5.64124 5.65170 5.65733 5.67243 5.68674 5.72730 5.74887 5.78285 49.86153 49.88237 49.90540 49.91337 49.92211 49.92599 49.92887 49.94992 49.98209 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 -0.763797 0.417417 0.357996 0.424693 0.383861 0.335312 -0.771413 0.353394 -0.597035 0.461565 0.429404 0.487540 -0.733658 0.364764 -0.725311 0.380570 -0.651729 0.327307 -0.741890 0.430619 0.375603 -0.748002 0.380298 0.383199 -0.722054 0.369739 0.401994 0.389617 1.00000 -8.70814431e-01 5.18113299e-01 5.96971960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2134 1.3169 1.5174 2.9893 2.0057 -50.3520 -63.2377 10.0244 -1.2130 5.7011 39.2003 -13.1573 -26.0431 10.0244 -1.2130 5.7011 -77.3954 -21.0186 22.3975 22.2566 -4.4454 -6.3314 -10.0023 35.8087 17.8909 2.6878 -318.8861 -735.4847 -609.3343 -16.5480 -17.1268 118.2496 14.5654 12.7012 70.4069 -196.5009 -261.8653 -240.1245 -3.8552 -14.8749 18.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7745625 5.699E-9 1.758E-5 20.9060629,-15.7852233,-5.1208396,6.6829132,-15.7808216,-9.1867365 C01 [X(H19O9)] -0.2752083 -0.8304095 0.7860122 0.000004342 0.000023991 0.000015599 0.000011038 -0.000025148 0.000010110 -0.000005165 -0.000009111 -0.000008614 0.000048455 -0.000013776 0.000002374 -0.000014777 -0.000011471 0.000016935 -0.000010509 0.000007359 -0.000012108 0.000066341 0.000009958 -0.000022512 -0.000018670 0.000015444 0.000006214 -0.000039288 -0.000013971 -0.000024830 0.000009226 0.000013919 0.000000458 -0.000006629 -0.000031329 -0.000007712 -0.000004816 0.000027781 0.000005285 0.000012741 0.000027700 0.000003337 -0.000007495 -0.000006145 -0.000005250 -0.000024996 0.000012443 -0.000000495 -0.000003221 0.000008813 0.000011943 0.000002483 0.000007546 0.000013811 -0.000001775 -0.000002364 0.000003206 0.000003917 0.000009891 0.000002459 -0.000017635 -0.000000903 -0.000005338 -0.000002448 0.000014407 -0.000001776 -0.000021807 -0.000010069 -0.000038126 0.000016164 -0.000012427 0.000004473 0.000011293 0.000002850 0.000022446 0.000030566 -0.000024210 0.000013666 -0.000006960 0.000001193 0.000012842 -0.000025675 0.000003467 -0.000029610 -0.000004697 -0.000025838 0.000011213 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:1.5795,-1.7229,.3931;.94,-1.8026,-.3596;2.0027,-2.5853,.4859;1.5104,1.4674,.4349;-1.0111,-1.3432,-1.2897;-2.8273,-1.6734,2.5818;-2.4582,-.5248,-.5234;-3.3357,-.6298,-.9115;.6677,1.763,.901;.4252,.9698,1.5244;-2.5656,-.6637,.4425;-.0555,1.7977,.1584;-.1746,-1.6693,-1.6791;.1985,-.8921,-2.1394;2.6535,.6607,-.4095;3.5848,.8523,-.2414;-2.5215,-.8329,2.2153;-3.0271,-.1512,2.678;.2104,-.2961,2.3138;-.7423,-.5275,2.306;.6556,-.9463,1.726;.9866,.7202,-2.6424;1.3422,.9645,-3.5056;1.7307,.77,-2.0089;-1.0061,1.7653,-1.0155;-.3955,1.4827,-1.7292;-1.5883,.9873,-.8603;2.487,-.262,-.1064; Gaussian 16 GINC-CIBELES04 LAMSABHI Optimization basicity/ CONF189 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:1.5795,-1.7229,.3931;.94,-1.8026,-.3596;2.0027,-2.5853,.4859;1.5104,1.4674,.4349;-1.0111,-1.3432,-1.2897;-2.8273,-1.6734,2.5818;-2.4582,-.5248,-.5234;-3.3357,-.6298,-.9115;.6677,1.763,.901;.4252,.9698,1.5244;-2.5656,-.6637,.4425;-.0555,1.7977,.1584;-.1746,-1.6693,-1.6791;.1985,-.8921,-2.1394;2.6535,.6607,-.4095;3.5848,.8523,-.2414;-2.5215,-.8329,2.2153;-3.0271,-.1512,2.678;.2104,-.2961,2.3138;-.7423,-.5275,2.306;.6556,-.9463,1.726;.9866,.7202,-2.6424;1.3422,.9645,-3.5056;1.7307,.77,-2.0089;-1.0061,1.7653,-1.0155;-.3955,1.4827,-1.7292;-1.5883,.9873,-.8603;2.487,-.262,-.1064; Optimization basicity/ CONF189 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/CONF189/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 2 4 4 5 5 6 7 7 7 9 9 10 11 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 21 28 13 9 15 7 13 17 8 11 27 10 12 19 17 25 14 16 28 18 20 20 21 23 24 26 26 27 0.9909 0.9651 1.7981 1.7909 1.7324 1.0074 1.6341 1.8306 0.9786 0.9666 0.9652 0.9818 1.7767 1.0376 1.0371 1.5072 1.7814 1.5109 0.9773 0.9656 0.9854 0.9667 1.8074 0.9804 0.9831 0.9649 0.9785 1.8236 0.9808 0.9841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 5 5 5 8 8 11 4 4 10 2 2 5 4 4 16 6 6 6 11 11 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 21 28 21 28 28 8 11 27 11 27 27 10 12 12 5 14 14 16 28 28 11 18 20 18 20 20 20 21 21 24 26 26 26 27 27 106.5125 105.4357 100.4164 122.6835 122.2426 96.5895 120.1118 115.7899 85.0722 106.304 117.483 111.134 104.4329 105.174 107.0301 105.8119 100.0406 104.4045 119.131 100.6698 107.1682 116.8733 105.4395 116.0604 113.3558 93.3413 111.8241 109.4252 100.2412 106.2141 106.6187 128.4167 103.3455 100.3575 105.4611 104.7913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 9 7 9 7 9 17 1 22 7 1 1 9 7 9 7 9 17 1 22 7 1 2 4 5 10 11 12 20 21 26 27 28 2 4 5 10 11 12 20 21 26 27 28 13 15 13 19 17 25 19 19 25 25 15 13 15 13 19 17 25 19 19 25 25 15 6 5 4 5 1 2 2 4 4 10 7 6 5 4 5 1 2 2 4 4 10 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.9232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.1444 172.8311 176.1475 173.2142 175.4757 179.8955 164.1461 165.041 174.693 159.4578 170.9684 183.4602 182.5075 172.802 175.4456 184.1167 175.0141 178.3511 187.9481 175.2655 176.9703 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 3 3 21 21 28 28 2 2 3 3 21 21 2 2 3 3 28 28 8 8 11 11 27 27 5 5 5 8 8 8 27 27 27 5 5 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 6 6 11 11 18 18 23 23 24 24 1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 19 19 25 25 25 25 5 14 5 14 5 14 4 16 4 16 4 16 10 20 10 20 10 20 2 14 2 14 2 14 6 18 20 6 18 20 6 18 20 12 26 12 26 12 26 16 28 16 28 20 21 20 21 26 27 26 27 10 21 10 21 10 21 12 27 12 27 126.9381 -125.9868 -6.7705 100.3046 -104.8887 2.1864 88.8643 -146.7596 -154.2114 -29.8353 -16.9247 107.4514 -75.7657 35.0507 159.3154 -89.8682 25.359 136.1754 -156.544 100.2584 -24.325 -127.5226 85.6 -17.5975 -78.2585 156.3959 42.1217 60.1407 -65.2049 -179.4791 -170.0307 64.6237 -49.6506 -81.8647 21.8268 157.2454 -99.0631 33.1462 136.8377 -103.0764 12.6905 147.5784 -96.6547 -137.6004 -27.1382 -28.1624 82.2998 -0.4991 107.3655 -109.8591 -1.9944 172.7099 66.1299 50.5391 -56.0409 -65.6434 -172.2235 -128.5982 125.3859 -5.612 -111.628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00127 0.00154 0.00158 0.00219 0.00241 0.00263 0.00297 0.00327 0.00380 0.00415 0.00430 0.00482 0.00572 0.00673 0.00690 0.00755 0.00764 0.00807 0.00886 0.00918 0.00934 0.01005 0.01033 0.01100 0.01108 0.01174 0.01227 0.01249 0.01295 0.01416 0.01457 0.01601 0.01680 0.01813 0.01888 0.02066 0.02134 0.02216 0.02429 0.02677 0.02705 0.02802 0.02853 0.03185 0.03438 0.04360 0.04556 0.04805 0.05086 0.05114 0.05676 0.05787 0.06114 0.06241 0.06573 0.09924 0.28963 0.29402 0.35152 0.37881 0.40307 0.42572 0.43686 0.43945 0.45056 0.45350 0.45795 0.46890 0.47353 0.52117 0.52447 0.52600 0.52739 0.52749 0.52788 0.55942 0.58010 Angle between quadratic step and forces= 56.90 degrees. 1 2 3 0.00154078 0.00000192 0.00000000 0.00000158 0.00000036 0.00000036 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 1.87251 1.82371 3.39801 3.38433 3.27381 1.90375 3.08799 3.45936 1.84930 1.82662 1.82391 1.85531 3.35743 1.96070 1.95988 2.84827 3.36629 2.85520 1.84679 1.82464 1.86215 1.82681 3.41558 1.85274 1.85773 1.82348 1.84912 3.44619 1.85349 1.85968 1.85899 1.84020 1.75260 2.14123 2.13353 1.68580 2.09635 2.02092 1.48479 1.85535 2.05047 1.93965 1.82270 1.83563 1.86803 1.84677 1.74604 1.82220 2.07923 1.75702 1.87044 2.03982 1.84027 2.02564 1.97843 1.62911 1.95170 1.90983 1.74954 1.85379 1.86085 2.24129 1.80372 1.75157 1.84064 1.82895 3.14025 2.89977 3.01647 3.07435 3.02316 3.06263 3.13977 2.86489 2.88051 3.04897 2.78306 2.98396 3.20199 3.18536 3.01596 3.06210 3.21344 3.05457 3.11281 3.28031 3.05896 3.08871 2.21549 -2.19888 -0.11817 1.75065 -1.83065 0.03816 1.55098 -2.56144 -2.69150 -0.52072 -0.29539 1.87538 -1.32236 0.61175 2.78058 -1.56850 0.44260 2.37671 -2.73221 1.74984 -0.42455 -2.22569 1.49400 -0.30714 -1.36587 2.72962 0.73516 1.04965 -1.13804 -3.13250 -2.96760 1.12790 -0.86657 -1.42881 0.38095 2.74445 -1.72898 0.57851 2.38827 -1.79902 0.22149 2.57573 -1.68694 -2.40158 -0.47365 -0.49153 1.43640 -0.00871 1.87388 -1.91740 -0.03481 3.01436 1.15418 0.88207 -0.97810 -1.14569 -3.00587 -2.24446 2.18840 -0.09795 -1.94828 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00069 -0.00127 0.00008 0.00040 -0.00239 -0.00122 0.00003 -0.00001 0.00004 0.00001 -0.00107 -0.00034 -0.00003 0.00110 0.00054 -0.00028 0.00002 0.00001 0.00013 -0.00001 -0.00009 0.00000 -0.00007 -0.00000 0.00004 0.00160 -0.00014 0.00008 -0.00012 -0.00040 -0.00053 0.00141 0.00003 -0.00077 0.00170 -0.00158 0.00131 -0.00031 -0.00260 0.00164 -0.00022 0.00011 0.00014 0.00065 0.00109 0.00003 -0.00175 0.00063 0.00005 -0.00071 -0.00002 0.00183 0.00041 -0.00116 -0.00038 0.00074 0.00002 -0.00014 -0.00015 0.00330 -0.00103 0.00061 0.00011 -0.00004 -0.00009 0.00020 -0.00090 -0.00012 0.00088 -0.00045 0.00029 0.00081 -0.00054 -0.00068 0.00024 -0.00076 -0.00059 0.00068 -0.00071 -0.00016 -0.00019 0.00033 -0.00043 0.00068 -0.00052 0.00012 0.00051 0.00095 -0.00095 -0.00051 0.00017 0.00061 0.00026 -0.00136 -0.00044 -0.00206 0.00080 -0.00082 -0.00008 0.00083 -0.00031 0.00060 -0.00079 0.00012 -0.00131 -0.00244 -0.00133 -0.00246 0.00087 -0.00026 0.00124 0.00177 0.00261 0.00198 0.00250 0.00334 -0.00067 -0.00014 0.00070 0.00039 0.00089 -0.00178 -0.00128 -0.00086 -0.00036 -0.00078 -0.00082 -0.00097 -0.00101 0.00129 0.00129 0.00125 0.00125 -0.00093 -0.00080 -0.00068 -0.00055 -0.00221 -0.00260 -0.00134 -0.00173 -0.00122 -0.00162 -0.00080 -0.00094 0.00042 0.00028 -0.00000 0.00002 0.00069 -0.00127 0.00008 0.00040 -0.00239 -0.00122 0.00003 -0.00001 0.00004 0.00001 -0.00107 -0.00034 -0.00003 0.00110 0.00054 -0.00028 0.00002 0.00001 0.00013 -0.00001 -0.00009 0.00000 -0.00007 -0.00000 0.00004 0.00160 -0.00014 0.00008 -0.00012 -0.00040 -0.00053 0.00141 0.00003 -0.00077 0.00170 -0.00159 0.00131 -0.00031 -0.00260 0.00164 -0.00022 0.00011 0.00014 0.00065 0.00109 0.00003 -0.00175 0.00063 0.00005 -0.00071 -0.00002 0.00183 0.00041 -0.00116 -0.00038 0.00074 0.00002 -0.00014 -0.00015 0.00330 -0.00103 0.00061 0.00011 -0.00004 -0.00009 0.00020 -0.00090 -0.00012 0.00088 -0.00045 0.00029 0.00081 -0.00054 -0.00068 0.00024 -0.00076 -0.00059 0.00068 -0.00071 -0.00016 -0.00019 0.00033 -0.00043 0.00068 -0.00052 0.00012 0.00051 0.00095 -0.00095 -0.00051 0.00017 0.00061 0.00026 -0.00136 -0.00044 -0.00206 0.00080 -0.00082 -0.00008 0.00083 -0.00031 0.00060 -0.00079 0.00012 -0.00131 -0.00244 -0.00133 -0.00246 0.00087 -0.00026 0.00124 0.00177 0.00261 0.00198 0.00250 0.00334 -0.00067 -0.00014 0.00070 0.00039 0.00089 -0.00178 -0.00128 -0.00086 -0.00036 -0.00078 -0.00082 -0.00097 -0.00101 0.00129 0.00129 0.00125 0.00125 -0.00093 -0.00080 -0.00068 -0.00055 -0.00221 -0.00260 -0.00134 -0.00173 -0.00122 -0.00162 -0.00080 -0.00094 0.00042 0.00028 1.87251 1.82373 3.39870 3.38306 3.27389 1.90415 3.08560 3.45814 1.84933 1.82662 1.82395 1.85532 3.35637 1.96035 1.95985 2.84937 3.36683 2.85492 1.84681 1.82465 1.86228 1.82680 3.41549 1.85274 1.85766 1.82348 1.84916 3.44779 1.85335 1.85976 1.85887 1.83979 1.75207 2.14264 2.13356 1.68503 2.09805 2.01933 1.48610 1.85504 2.04787 1.94130 1.82248 1.83574 1.86817 1.84741 1.74713 1.82224 2.07748 1.75765 1.87049 2.03912 1.84024 2.02747 1.97884 1.62796 1.95132 1.91057 1.74956 1.85365 1.86070 2.24459 1.80268 1.75217 1.84075 1.82891 3.14016 2.89996 3.01557 3.07423 3.02403 3.06217 3.14005 2.86570 2.87997 3.04829 2.78330 2.98320 3.20139 3.18604 3.01525 3.06195 3.21325 3.05490 3.11238 3.28099 3.05844 3.08883 2.21600 -2.19794 -0.11912 1.75013 -1.83048 0.03877 1.55124 -2.56280 -2.69193 -0.52278 -0.29459 1.87456 -1.32244 0.61258 2.78027 -1.56789 0.44181 2.37683 -2.73352 1.74740 -0.42588 -2.22815 1.49488 -0.30739 -1.36463 2.73139 0.73777 1.05163 -1.13554 -3.12916 -2.96826 1.12775 -0.86587 -1.42842 0.38183 2.74267 -1.73026 0.57765 2.38791 -1.79980 0.22067 2.57476 -1.68796 -2.40029 -0.47236 -0.49028 1.43766 -0.00964 1.87308 -1.91808 -0.03536 3.01215 1.15158 0.88074 -0.97983 -1.14692 -3.00748 -2.24526 2.18746 -0.09753 -1.94799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.007632 0.001541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.727306e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 635.4730898610 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) -0.0281238500 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.990888 0.000000 0.965067 1.567420 0.000000 3.191340 3.413099 4.082777 0.000000 3.112444 2.209720 3.711937 4.151131 0.000000 4.920630 4.781256 5.343519 5.769709 4.289066 0.000000 4.310276 3.634150 5.016357 4.542791 1.830616 3.331319 0.000000 5.201490 4.467755 5.854436 5.449337 2.460800 3.681073 0.965171 0.000000 3.638799 3.791614 4.567477 1.007422 4.155257 5.181530 4.127212 5.003714 0.000000 3.140572 3.391258 4.025642 1.616316 3.915700 4.322409 3.839466 4.757784 1.037557 0.000000 4.278575 3.772179 4.956169 4.599528 2.424654 2.379962 0.981786 1.558044 4.068548 3.575451 0.000000 3.888802 3.771067 4.853194 1.624035 3.588257 5.060050 3.410545 4.218644 1.037123 1.668070 3.527041 0.000000 2.715497 1.732424 3.204214 4.140901 0.978605 5.019169 2.803625 3.414959 4.375733 4.193748 3.351042 3.925624 0.000000 3.001879 2.132306 3.607545 3.730348 1.545500 5.661756 3.131181 3.750549 4.063746 4.116091 3.789305 3.546753 0.977281 0.000000 2.734847 3.001093 3.429533 1.634093 4.268492 6.665945 5.248606 6.147148 2.622191 2.966632 5.451526 2.992258 3.878043 3.381020 0.000000 3.325007 3.749350 3.853432 2.266882 5.200184 7.447449 6.204346 7.109047 3.262533 3.621476 6.371320 3.782214 4.749620 4.255941 0.965560 0.000000 4.574990 4.421740 5.150722 4.971640 3.850576 0.966607 2.756716 3.237426 4.316965 3.522745 1.781362 4.151111 4.623199 5.134717 5.991704 6.794239 0.000000 5.377019 5.262315 6.002465 5.314212 4.607439 1.538302 3.272999 3.634406 4.524727 3.808662 2.339475 4.356296 5.424612 5.844781 6.516240 7.297099 0.966704 0.000000 2.756673 3.154121 3.434216 2.886239 3.946364 3.346084 3.901706 4.805007 2.538658 1.507242 3.367911 3.016670 4.239950 4.492942 3.781591 4.385705 2.785826 3.261169 0.000000 3.237105 3.400137 3.883570 3.543392 3.696867 2.395049 3.309053 4.133772 3.034525 2.053275 2.610638 3.238906 4.184146 4.558489 4.507459 5.207394 1.807448 2.345316 0.980428 0.000000 1.798149 2.272367 2.457407 2.867653 3.468443 3.659481 3.864359 4.794435 2.832071 1.940380 3.478984 3.239160 3.578670 3.892744 3.336785 3.960498 3.216543 3.886025 0.983067 1.570323 0.000000 3.941422 3.402650 4.663142 3.209736 3.174643 6.896912 4.231650 4.847738 3.707453 4.211926 4.904125 3.176712 2.825950 1.863782 2.787148 3.540233 6.190001 6.721356 5.118538 5.388213 4.687186 0.000000 4.741097 4.208997 5.382246 3.975952 3.971578 7.835732 5.055107 5.581509 4.528872 5.112916 5.788735 4.009029 3.545878 2.573190 3.376031 3.961930 7.133487 7.653268 6.060929 6.351805 5.611724 0.964945 0.000000 3.465130 3.156527 4.189953 2.550883 3.535585 6.915192 4.629254 5.369514 3.253291 3.772129 5.150086 2.990623 3.112712 2.264354 1.849796 2.562960 6.204360 6.741882 4.704643 5.139823 4.248627 0.978514 1.558429 0.000000 4.564824 4.116742 5.498640 2.919798 3.120661 5.299274 2.756001 3.342827 2.544536 3.022070 3.233954 1.510906 3.595626 3.126702 3.870420 4.744409 4.414218 4.626011 4.100460 4.044679 4.198816 2.776695 3.515140 3.076960 0.000000 4.322150 3.801663 5.215994 2.883701 2.925456 5.870204 3.120721 3.711626 2.850753 3.394505 3.746087 1.943638 3.160168 2.482147 3.422520 4.295786 5.043889 5.386906 4.458360 4.521522 4.352367 1.823645 2.538444 2.259858 0.980825 0.000000 4.353312 3.798199 5.241262 3.392644 2.439049 4.523502 1.776676 2.381353 2.965358 3.121130 2.319118 2.010984 3.118739 2.891539 4.278190 5.211772 3.693638 3.985715 3.867451 3.610507 3.932263 3.142868 3.947907 3.518876 0.984103 1.556702 0.000000 1.790911 2.197934 2.445992 2.058533 3.847912 6.120478 4.969742 5.889586 2.902667 2.903120 5.098222 3.282790 3.396828 3.125386 0.985407 1.570045 5.549874 6.178281 3.322854 4.039626 2.679514 3.106076 3.790718 2.292772 4.139903 3.739876 4.328709 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:.5752,1.4996,1.731;.5089,.5246,1.8951;.6463,1.9192,2.5972;1.2389,1.1795,-1.3741;-.339,-1.4588,1.4154;-4.1095,.4411,.6605;-1.7191,-1.8472,.2771;-2.1907,-2.6856,.3563;.3813,.9863,-1.8661;-.3593,1.3952,-1.2655;-2.4062,-1.1519,.1859;.2711,-.0442,-1.8252;.4612,-1.207,1.9194;1.2023,-1.4064,1.3143;2.4333,1.3166,-.2673;3.0969,2.0096,-.3753;-3.4611,.2664,-.0348;-3.9668,.2435,-.8584;-1.2867,1.9958,-.2403;-2.071,1.4176,-.1317;-.7463,1.881,.5728;2.4831,-1.4607,-.0386;3.3253,-1.9316,-.0415;2.6937,-.51,-.1346;.2252,-1.5445,-1.6526;1.0532,-1.6892,-1.1471;-.4969,-1.7121,-1.0053;1.9108,1.5371,.5386; 0.8841882 0.6387393 0.5661360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.89D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774562452769 -688.774562453 1 6.863571167076e+02 -2.884535162927e+03 8.739476463359e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 3.77D+01 1.60D+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= 1.25D+00 1.55D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D-02 1.08D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.90D-05 6.50D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.83D-08 1.77D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.32D-11 9.07D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.94D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.458 -0.002 97.381 -0.575 1.308 92.104 94.873 0.415 90.361 -0.611 1.346 86.331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4808.600S Tue Aug 1 13:07:41 2023 -19.17593 -19.15121 -19.14368 -19.13580 -19.13532 -19.13286 -19.12954 -19.12906 -19.11854 -1.08147 -1.04112 -1.03458 -1.02875 -1.02318 -1.02022 -1.01132 -1.01060 -0.99957 -0.57192 -0.57074 -0.55702 -0.55239 -0.54779 -0.54624 -0.54018 -0.53656 -0.53409 -0.52703 -0.45589 -0.44320 -0.43092 -0.41908 -0.41418 -0.40055 -0.39608 -0.39346 -0.37549 -0.34445 -0.34378 -0.33616 -0.33367 -0.33360 -0.33216 -0.33092 -0.32157 0.00117 0.02685 0.04522 0.05579 0.06643 0.07479 0.09544 0.10020 0.10420 0.10947 0.12170 0.12695 0.13118 0.13877 0.15045 0.15317 0.15682 0.16392 0.16569 0.17033 0.18610 0.19447 0.19886 0.20681 0.21011 0.21445 0.21740 0.22632 0.23496 0.23946 0.24228 0.24594 0.25324 0.25913 0.26200 0.26851 0.27296 0.27483 0.27839 0.28672 0.28883 0.29580 0.30027 0.30607 0.31581 0.32490 0.34416 0.40389 0.41790 0.43269 0.44187 0.44697 0.45436 0.47634 0.49221 0.50194 0.51176 0.51584 0.53190 0.54716 0.54999 0.56063 0.56545 0.57318 0.58049 0.58929 0.60570 0.61970 0.63174 0.64116 0.65662 0.66270 0.67778 0.68469 0.90975 0.92331 0.93074 0.93953 0.95092 0.96474 0.98087 0.98870 1.00438 1.01448 1.01805 1.03087 1.03743 1.04475 1.05076 1.06089 1.06731 1.06873 1.07526 1.08369 1.08735 1.09113 1.11376 1.11437 1.12249 1.14954 1.16672 1.18163 1.21380 1.24323 1.26097 1.27969 1.28787 1.29125 1.29285 1.31099 1.31702 1.33386 1.34127 1.35286 1.37859 1.39763 1.41399 1.42554 1.43616 1.45806 1.48608 1.49118 1.50913 1.51356 1.53553 1.54068 1.56117 1.56950 1.58571 1.60236 1.60685 1.60862 1.62126 1.63229 1.66847 1.69080 1.70899 1.72415 1.73755 1.75369 1.75978 1.77602 1.80317 1.81627 1.82081 1.83098 1.88607 1.96956 2.03010 2.04554 2.04840 2.06097 2.09064 2.15347 2.18189 2.21107 2.23177 2.24977 2.27777 2.31056 2.32755 2.34758 2.36267 2.38146 2.42353 2.43287 2.47936 2.52750 2.56026 2.56430 2.57756 2.59673 2.60122 2.66742 2.67782 2.70926 2.71368 2.73204 2.75238 2.78027 2.81329 2.81915 2.82668 2.89274 2.89528 2.93464 3.07025 3.08728 3.08810 3.09414 3.09757 3.10875 3.11492 3.12465 3.13460 3.13798 3.14921 3.15644 3.16767 3.17658 3.19179 3.21285 3.27955 3.28751 3.29233 3.30032 3.31101 3.31920 3.32412 3.33845 3.34864 3.38591 3.48739 3.65656 3.67280 3.68419 3.69337 3.71418 3.72298 3.73052 3.75775 3.85921 3.88196 3.90367 3.90745 3.91277 3.92171 3.92688 3.94104 3.95031 3.97670 4.97352 4.99344 4.99718 5.00775 5.01346 5.01525 5.03367 5.05655 5.21627 5.37772 5.39392 5.40303 5.43201 5.45203 5.46567 5.48506 5.51051 5.59400 5.62994 5.64124 5.65170 5.65733 5.67243 5.68674 5.72730 5.74887 5.78285 49.86153 49.88237 49.90540 49.91337 49.92211 49.92599 49.92887 49.94992 49.98209 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 -0.763797 0.417417 0.357996 0.424693 0.383861 0.335312 -0.771413 0.353394 -0.597036 0.461565 0.429404 0.487540 -0.733658 0.364763 -0.725311 0.380570 -0.651729 0.327307 -0.741890 0.430619 0.375603 -0.748002 0.380298 0.383199 -0.722054 0.369739 0.401994 0.389617 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 0.011616 0.011385 0.776763 0.014966 0.044875 0.010890 0.064332 0.015494 0.049679 1.00000 -8.70814195e-01 5.18113139e-01 5.96972533e-01 1.01458076e+02 -2.07419345e-03 9.73811242e+01 -5.75451968e-01 1.30836439e+00 9.21041306e+01 -15.9555 -0.0012 -0.0006 0.0007 8.8177 16.5502 51.4634 61.6016 65.7244 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 51.2792 61.4325 65.6350 69.7106 76.8350 88.4145 100.8772 127.8628 152.8940 172.9204 178.8197 186.7571 188.6451 207.4402 210.9305 217.4013 226.0938 244.8339 258.4852 265.5036 284.4257 292.0453 295.9001 300.8254 316.8446 322.0292 327.4458 342.0182 417.5997 445.4072 463.1851 506.8722 525.2196 578.0580 584.1311 598.6289 658.8869 676.3545 703.1874 710.0533 723.7392 739.1582 773.3907 801.4117 896.1642 933.1094 976.0789 989.5144 1391.4792 1585.4569 1587.7534 1595.8971 1603.1634 1610.5146 1632.9856 1638.4031 1657.0625 1760.0040 1772.2323 2333.6405 2515.9306 3004.5667 3258.5996 3398.8675 3414.7158 3450.5466 3462.0686 3490.3378 3505.4080 3528.6809 3540.4672 3581.7345 3772.2009 3827.8310 3832.1976 3832.6101 3837.1433 3852.4380 5.3801 5.8930 6.2560 5.5609 6.0290 6.0383 6.2833 6.1096 1.7041 4.2679 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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 -688.7745625 1.505E-9 1.758E-5 0.2337614 0.2554265 -688.519136 -688.5181918 -688.5884956 20.9060635,-15.7852235,-5.12084,6.6829139,-15.7808233,-9.1867369 C01 [X(H19O9)] -0.2752081 -0.8304099 0.7860118 -1.1091648 -0.0265737 -0.0491057 -0.0460091 -0.8839838 0.0529848 -0.062143 0.0741842 -1.1444425 0.7568843 -0.0226205 0.3868535 -0.0406321 0.329176 -0.0917444 0.3734108 -0.0693873 0.8301322 0.4069477 -0.0139675 -0.0197434 0.02879 0.308221 -0.0197928 -0.0011299 -0.0681798 0.3856136 1.0500348 -0.2806405 -0.3800075 -0.2613258 0.5261827 0.1755081 -0.3668314 0.1768044 0.5661707 0.7669064 -0.1394674 -0.1773533 -0.0928646 0.4017919 0.0736687 -0.1950991 0.1013177 0.4894898 0.3736353 -0.0277929 0.0573317 0.0005539 0.4055545 -0.001756 0.056728 0.0275077 0.3680106 -0.8641599 -0.0132877 0.1028288 -0.016517 -1.0332894 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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:1.5795,-1.7229,.3931;.94,-1.8026,-.3596;2.0027,-2.5853,.4859;1.5104,1.4674,.4349;-1.0111,-1.3432,-1.2897;-2.8273,-1.6734,2.5818;-2.4582,-.5248,-.5234;-3.3357,-.6298,-.9115;.6677,1.763,.901;.4252,.9698,1.5244;-2.5656,-.6637,.4425;-.0555,1.7977,.1584;-.1746,-1.6693,-1.6791;.1985,-.8921,-2.1394;2.6535,.6607,-.4095;3.5848,.8523,-.2414;-2.5215,-.8329,2.2153;-3.0271,-.1512,2.678;.2104,-.2961,2.3138;-.7423,-.5275,2.306;.6556,-.9463,1.726;.9866,.7202,-2.6424;1.3422,.9645,-3.5056;1.7307,.77,-2.0089;-1.0061,1.7653,-1.0155;-.3955,1.4827,-1.7292;-1.5883,.9873,-.8603;2.487,-.262,-.1064; 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/ CONF189 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 45 635.4730898610 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) -0.0281238500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990888 0.000000 0.965067 1.567420 0.000000 3.191340 3.413099 4.082777 0.000000 3.112444 2.209720 3.711937 4.151131 0.000000 4.920630 4.781256 5.343519 5.769709 4.289066 0.000000 4.310276 3.634150 5.016357 4.542791 1.830616 3.331319 0.000000 5.201490 4.467755 5.854436 5.449337 2.460800 3.681073 0.965171 0.000000 3.638799 3.791614 4.567477 1.007422 4.155257 5.181530 4.127212 5.003714 0.000000 3.140572 3.391258 4.025642 1.616316 3.915700 4.322409 3.839466 4.757784 1.037557 0.000000 4.278575 3.772179 4.956169 4.599528 2.424654 2.379962 0.981786 1.558044 4.068548 3.575451 0.000000 3.888802 3.771067 4.853194 1.624035 3.588257 5.060050 3.410545 4.218644 1.037123 1.668070 3.527041 0.000000 2.715497 1.732424 3.204214 4.140901 0.978605 5.019169 2.803625 3.414959 4.375733 4.193748 3.351042 3.925624 0.000000 3.001879 2.132306 3.607545 3.730348 1.545500 5.661756 3.131181 3.750549 4.063746 4.116091 3.789305 3.546753 0.977281 0.000000 2.734847 3.001093 3.429533 1.634093 4.268492 6.665945 5.248606 6.147148 2.622191 2.966632 5.451526 2.992258 3.878043 3.381020 0.000000 3.325007 3.749350 3.853432 2.266882 5.200184 7.447449 6.204346 7.109047 3.262533 3.621476 6.371320 3.782214 4.749620 4.255941 0.965560 0.000000 4.574990 4.421740 5.150722 4.971640 3.850576 0.966607 2.756716 3.237426 4.316965 3.522745 1.781362 4.151111 4.623199 5.134717 5.991704 6.794239 0.000000 5.377019 5.262315 6.002465 5.314212 4.607439 1.538302 3.272999 3.634406 4.524727 3.808662 2.339475 4.356296 5.424612 5.844781 6.516240 7.297099 0.966704 0.000000 2.756673 3.154121 3.434216 2.886239 3.946364 3.346084 3.901706 4.805007 2.538658 1.507242 3.367911 3.016670 4.239950 4.492942 3.781591 4.385705 2.785826 3.261169 0.000000 3.237105 3.400137 3.883570 3.543392 3.696867 2.395049 3.309053 4.133772 3.034525 2.053275 2.610638 3.238906 4.184146 4.558489 4.507459 5.207394 1.807448 2.345316 0.980428 0.000000 1.798149 2.272367 2.457407 2.867653 3.468443 3.659481 3.864359 4.794435 2.832071 1.940380 3.478984 3.239160 3.578670 3.892744 3.336785 3.960498 3.216543 3.886025 0.983067 1.570323 0.000000 3.941422 3.402650 4.663142 3.209736 3.174643 6.896912 4.231650 4.847738 3.707453 4.211926 4.904125 3.176712 2.825950 1.863782 2.787148 3.540233 6.190001 6.721356 5.118538 5.388213 4.687186 0.000000 4.741097 4.208997 5.382246 3.975952 3.971578 7.835732 5.055107 5.581509 4.528872 5.112916 5.788735 4.009029 3.545878 2.573190 3.376031 3.961930 7.133487 7.653268 6.060929 6.351805 5.611724 0.964945 0.000000 3.465130 3.156527 4.189953 2.550883 3.535585 6.915192 4.629254 5.369514 3.253291 3.772129 5.150086 2.990623 3.112712 2.264354 1.849796 2.562960 6.204360 6.741882 4.704643 5.139823 4.248627 0.978514 1.558429 0.000000 4.564824 4.116742 5.498640 2.919798 3.120661 5.299274 2.756001 3.342827 2.544536 3.022070 3.233954 1.510906 3.595626 3.126702 3.870420 4.744409 4.414218 4.626011 4.100460 4.044679 4.198816 2.776695 3.515140 3.076960 0.000000 4.322150 3.801663 5.215994 2.883701 2.925456 5.870204 3.120721 3.711626 2.850753 3.394505 3.746087 1.943638 3.160168 2.482147 3.422520 4.295786 5.043889 5.386906 4.458360 4.521522 4.352367 1.823645 2.538444 2.259858 0.980825 0.000000 4.353312 3.798199 5.241262 3.392644 2.439049 4.523502 1.776676 2.381353 2.965358 3.121130 2.319118 2.010984 3.118739 2.891539 4.278190 5.211772 3.693638 3.985715 3.867451 3.610507 3.932263 3.142868 3.947907 3.518876 0.984103 1.556702 0.000000 1.790911 2.197934 2.445992 2.058533 3.847912 6.120478 4.969742 5.889586 2.902667 2.903120 5.098222 3.282790 3.396828 3.125386 0.985407 1.570045 5.549874 6.178281 3.322854 4.039626 2.679514 3.106076 3.790718 2.292772 4.139903 3.739876 4.328709 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:.5752,1.4996,1.731;.5089,.5246,1.8951;.6463,1.9192,2.5972;1.2389,1.1795,-1.3741;-.339,-1.4588,1.4154;-4.1095,.4411,.6605;-1.7191,-1.8472,.2771;-2.1907,-2.6856,.3563;.3813,.9863,-1.8661;-.3593,1.3952,-1.2655;-2.4062,-1.1519,.1859;.2711,-.0442,-1.8252;.4612,-1.207,1.9194;1.2023,-1.4064,1.3143;2.4333,1.3166,-.2673;3.0969,2.0096,-.3753;-3.4611,.2664,-.0348;-3.9668,.2435,-.8584;-1.2867,1.9958,-.2403;-2.071,1.4176,-.1317;-.7463,1.881,.5728;2.4831,-1.4607,-.0386;3.3253,-1.9316,-.0415;2.6937,-.51,-.1346;.2252,-1.5445,-1.6526;1.0532,-1.6892,-1.1471;-.4969,-1.7121,-1.0053;1.9108,1.5371,.5386; 0.8841882 0.6387393 0.5661360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.89D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774562452761 -688.774562453 1 6.863571086127e+02 -2.884535160877e+03 8.739476523812e+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. PT82.300S Tue Aug 1 13:07:52 2023 -19.17593 -19.15121 -19.14368 -19.13580 -19.13532 -19.13286 -19.12954 -19.12906 -19.11854 -1.08147 -1.04112 -1.03458 -1.02875 -1.02318 -1.02022 -1.01132 -1.01060 -0.99957 -0.57192 -0.57074 -0.55702 -0.55239 -0.54779 -0.54624 -0.54018 -0.53656 -0.53409 -0.52703 -0.45589 -0.44320 -0.43092 -0.41908 -0.41418 -0.40055 -0.39608 -0.39346 -0.37549 -0.34445 -0.34378 -0.33616 -0.33367 -0.33360 -0.33216 -0.33092 -0.32157 0.00117 0.02685 0.04522 0.05579 0.06643 0.07479 0.09544 0.10020 0.10420 0.10947 0.12170 0.12695 0.13118 0.13877 0.15045 0.15317 0.15682 0.16392 0.16569 0.17033 0.18610 0.19447 0.19886 0.20681 0.21011 0.21445 0.21740 0.22632 0.23496 0.23946 0.24228 0.24594 0.25324 0.25913 0.26200 0.26851 0.27296 0.27483 0.27839 0.28672 0.28883 0.29580 0.30027 0.30607 0.31581 0.32490 0.34416 0.40389 0.41790 0.43269 0.44187 0.44697 0.45436 0.47634 0.49221 0.50194 0.51176 0.51584 0.53190 0.54716 0.54999 0.56063 0.56545 0.57318 0.58049 0.58929 0.60570 0.61970 0.63174 0.64116 0.65662 0.66270 0.67778 0.68469 0.90975 0.92331 0.93074 0.93953 0.95092 0.96474 0.98087 0.98870 1.00438 1.01448 1.01805 1.03087 1.03743 1.04475 1.05076 1.06089 1.06731 1.06873 1.07526 1.08369 1.08735 1.09113 1.11376 1.11437 1.12249 1.14954 1.16672 1.18163 1.21380 1.24323 1.26097 1.27969 1.28787 1.29125 1.29285 1.31099 1.31702 1.33386 1.34127 1.35286 1.37859 1.39763 1.41399 1.42554 1.43616 1.45806 1.48608 1.49118 1.50913 1.51356 1.53553 1.54068 1.56117 1.56950 1.58571 1.60236 1.60685 1.60862 1.62126 1.63229 1.66847 1.69080 1.70899 1.72415 1.73755 1.75369 1.75978 1.77602 1.80317 1.81627 1.82081 1.83098 1.88607 1.96956 2.03010 2.04554 2.04840 2.06097 2.09064 2.15347 2.18189 2.21107 2.23177 2.24977 2.27777 2.31056 2.32755 2.34758 2.36267 2.38146 2.42353 2.43287 2.47936 2.52750 2.56026 2.56430 2.57756 2.59673 2.60122 2.66742 2.67782 2.70926 2.71368 2.73204 2.75238 2.78027 2.81329 2.81915 2.82668 2.89274 2.89528 2.93464 3.07025 3.08728 3.08810 3.09414 3.09757 3.10875 3.11492 3.12465 3.13460 3.13798 3.14921 3.15644 3.16767 3.17658 3.19179 3.21285 3.27955 3.28751 3.29233 3.30032 3.31101 3.31920 3.32412 3.33845 3.34864 3.38592 3.48739 3.65656 3.67280 3.68419 3.69337 3.71418 3.72298 3.73052 3.75775 3.85921 3.88196 3.90367 3.90745 3.91277 3.92171 3.92688 3.94104 3.95031 3.97670 4.97352 4.99344 4.99718 5.00775 5.01346 5.01525 5.03367 5.05655 5.21627 5.37772 5.39392 5.40303 5.43201 5.45203 5.46567 5.48506 5.51051 5.59400 5.62994 5.64124 5.65170 5.65733 5.67243 5.68674 5.72730 5.74887 5.78285 49.86153 49.88237 49.90540 49.91337 49.92211 49.92599 49.92887 49.94992 49.98209 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 -0.763797 0.417417 0.357995 0.424693 0.383861 0.335312 -0.771413 0.353394 -0.597035 0.461565 0.429404 0.487540 -0.733658 0.364764 -0.725311 0.380570 -0.651729 0.327307 -0.741890 0.430619 0.375603 -0.748002 0.380298 0.383199 -0.722054 0.369738 0.401994 0.389617 1.00000 -2.2134 1.3169 1.5174 2.9893 2.0056 -50.3520 -63.2377 10.0244 -1.2130 5.7011 39.2003 -13.1573 -26.0431 10.0244 -1.2130 5.7011 -77.3954 -21.0186 22.3975 22.2566 -4.4454 -6.3314 -10.0023 35.8087 17.8909 2.6878 -318.8861 -735.4847 -609.3343 -16.5479 -17.1268 118.2496 14.5654 12.7012 70.4069 -196.5009 -261.8654 -240.1245 -3.8552 -14.8749 18.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF189 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7745625 RMSD=2.198e-09 Dipole=-0.2752083,-0.8304092,0.7860123 Quadrupole=20.9060628,-15.7852232,-5.1208396,6.6829132,-15.780821,-9.1867367 PG=C01 [X(H19O9)] 0 1.5794900893 -1.7229274538 0.3930999604 0 0.9399542498 -1.8025833924 -0.3595666581 0 2.0026949656 -2.5852750114 0.4858803917 0 1.510399066 1.4673918518 0.4348508827 0 -1.011112982 -1.3432441093 -1.2897323268 0 -2.8273083209 -1.6734016223 2.581768849 0 -2.4582052186 -0.5248066251 -0.5234171875 0 -3.3356594881 -0.6298341754 -0.9114881854 0 0.6676507695 1.7629619123 0.90101945 0 0.4251811146 0.9698123485 1.5244345317 0 -2.565612989 -0.6637401379 0.4425353805 0 -0.0554798335 1.7976637722 0.1583875457 0 -0.1746189601 -1.6693016053 -1.6791326318 0 0.1984531903 -0.8921212613 -2.1394436238 0 2.6534872293 0.6607222859 -0.409478751 0 3.584799942 0.8523084206 -0.2413778643 0 -2.5214749088 -0.8328679349 2.2153008743 0 -3.0271404791 -0.1511746029 2.6780250677 0 0.2103795937 -0.2961173419 2.3137759098 0 -0.7423117189 -0.5275427089 2.3059879994 0 0.6556080846 -0.9462658632 1.7259840012 0 0.986589359 0.7201823069 -2.6424383478 0 1.3421824899 0.9644547493 -3.5055746564 0 1.7306862228 0.7699643747 -2.0089317616 0 -1.0061117354 1.7653428545 -1.0155342041 0 -0.395495706 1.4827404193 -1.7291876917 0 -1.5883325093 0.9872834325 -0.860289749 0 2.487029052 -0.2620125371 -0.1063616512 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:1.5795,-1.7229,.3931;.94,-1.8026,-.3596;2.0027,-2.5853,.4859;1.5104,1.4674,.4349;-1.0111,-1.3432,-1.2897;-2.8273,-1.6734,2.5818;-2.4582,-.5248,-.5234;-3.3357,-.6298,-.9115;.6677,1.763,.901;.4252,.9698,1.5244;-2.5656,-.6637,.4425;-.0555,1.7977,.1584;-.1746,-1.6693,-1.6791;.1985,-.8921,-2.1394;2.6535,.6607,-.4095;3.5848,.8523,-.2414;-2.5215,-.8329,2.2153;-3.0271,-.1512,2.678;.2104,-.2961,2.3138;-.7423,-.5275,2.306;.6556,-.9463,1.726;.9866,.7202,-2.6424;1.3422,.9645,-3.5056;1.7307,.77,-2.0089;-1.0061,1.7653,-1.0155;-.3955,1.4827,-1.7292;-1.5883,.9873,-.8603;2.487,-.262,-.1064; 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/ CONF189 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 45 635.4730898610 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) -0.0281238500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990888 0.000000 0.965067 1.567420 0.000000 3.191340 3.413099 4.082777 0.000000 3.112444 2.209720 3.711937 4.151131 0.000000 4.920630 4.781256 5.343519 5.769709 4.289066 0.000000 4.310276 3.634150 5.016357 4.542791 1.830616 3.331319 0.000000 5.201490 4.467755 5.854436 5.449337 2.460800 3.681073 0.965171 0.000000 3.638799 3.791614 4.567477 1.007422 4.155257 5.181530 4.127212 5.003714 0.000000 3.140572 3.391258 4.025642 1.616316 3.915700 4.322409 3.839466 4.757784 1.037557 0.000000 4.278575 3.772179 4.956169 4.599528 2.424654 2.379962 0.981786 1.558044 4.068548 3.575451 0.000000 3.888802 3.771067 4.853194 1.624035 3.588257 5.060050 3.410545 4.218644 1.037123 1.668070 3.527041 0.000000 2.715497 1.732424 3.204214 4.140901 0.978605 5.019169 2.803625 3.414959 4.375733 4.193748 3.351042 3.925624 0.000000 3.001879 2.132306 3.607545 3.730348 1.545500 5.661756 3.131181 3.750549 4.063746 4.116091 3.789305 3.546753 0.977281 0.000000 2.734847 3.001093 3.429533 1.634093 4.268492 6.665945 5.248606 6.147148 2.622191 2.966632 5.451526 2.992258 3.878043 3.381020 0.000000 3.325007 3.749350 3.853432 2.266882 5.200184 7.447449 6.204346 7.109047 3.262533 3.621476 6.371320 3.782214 4.749620 4.255941 0.965560 0.000000 4.574990 4.421740 5.150722 4.971640 3.850576 0.966607 2.756716 3.237426 4.316965 3.522745 1.781362 4.151111 4.623199 5.134717 5.991704 6.794239 0.000000 5.377019 5.262315 6.002465 5.314212 4.607439 1.538302 3.272999 3.634406 4.524727 3.808662 2.339475 4.356296 5.424612 5.844781 6.516240 7.297099 0.966704 0.000000 2.756673 3.154121 3.434216 2.886239 3.946364 3.346084 3.901706 4.805007 2.538658 1.507242 3.367911 3.016670 4.239950 4.492942 3.781591 4.385705 2.785826 3.261169 0.000000 3.237105 3.400137 3.883570 3.543392 3.696867 2.395049 3.309053 4.133772 3.034525 2.053275 2.610638 3.238906 4.184146 4.558489 4.507459 5.207394 1.807448 2.345316 0.980428 0.000000 1.798149 2.272367 2.457407 2.867653 3.468443 3.659481 3.864359 4.794435 2.832071 1.940380 3.478984 3.239160 3.578670 3.892744 3.336785 3.960498 3.216543 3.886025 0.983067 1.570323 0.000000 3.941422 3.402650 4.663142 3.209736 3.174643 6.896912 4.231650 4.847738 3.707453 4.211926 4.904125 3.176712 2.825950 1.863782 2.787148 3.540233 6.190001 6.721356 5.118538 5.388213 4.687186 0.000000 4.741097 4.208997 5.382246 3.975952 3.971578 7.835732 5.055107 5.581509 4.528872 5.112916 5.788735 4.009029 3.545878 2.573190 3.376031 3.961930 7.133487 7.653268 6.060929 6.351805 5.611724 0.964945 0.000000 3.465130 3.156527 4.189953 2.550883 3.535585 6.915192 4.629254 5.369514 3.253291 3.772129 5.150086 2.990623 3.112712 2.264354 1.849796 2.562960 6.204360 6.741882 4.704643 5.139823 4.248627 0.978514 1.558429 0.000000 4.564824 4.116742 5.498640 2.919798 3.120661 5.299274 2.756001 3.342827 2.544536 3.022070 3.233954 1.510906 3.595626 3.126702 3.870420 4.744409 4.414218 4.626011 4.100460 4.044679 4.198816 2.776695 3.515140 3.076960 0.000000 4.322150 3.801663 5.215994 2.883701 2.925456 5.870204 3.120721 3.711626 2.850753 3.394505 3.746087 1.943638 3.160168 2.482147 3.422520 4.295786 5.043889 5.386906 4.458360 4.521522 4.352367 1.823645 2.538444 2.259858 0.980825 0.000000 4.353312 3.798199 5.241262 3.392644 2.439049 4.523502 1.776676 2.381353 2.965358 3.121130 2.319118 2.010984 3.118739 2.891539 4.278190 5.211772 3.693638 3.985715 3.867451 3.610507 3.932263 3.142868 3.947907 3.518876 0.984103 1.556702 0.000000 1.790911 2.197934 2.445992 2.058533 3.847912 6.120478 4.969742 5.889586 2.902667 2.903120 5.098222 3.282790 3.396828 3.125386 0.985407 1.570045 5.549874 6.178281 3.322854 4.039626 2.679514 3.106076 3.790718 2.292772 4.139903 3.739876 4.328709 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:.5752,1.4996,1.731;.5089,.5246,1.8951;.6463,1.9192,2.5972;1.2389,1.1795,-1.3741;-.339,-1.4588,1.4154;-4.1095,.4411,.6605;-1.7191,-1.8472,.2771;-2.1907,-2.6856,.3563;.3813,.9863,-1.8661;-.3593,1.3952,-1.2655;-2.4062,-1.1519,.1859;.2711,-.0442,-1.8252;.4612,-1.207,1.9194;1.2023,-1.4064,1.3143;2.4333,1.3166,-.2673;3.0969,2.0096,-.3753;-3.4611,.2664,-.0348;-3.9668,.2435,-.8584;-1.2867,1.9958,-.2403;-2.071,1.4176,-.1317;-.7463,1.881,.5728;2.4831,-1.4607,-.0386;3.3253,-1.9316,-.0415;2.6937,-.51,-.1346;.2252,-1.5445,-1.6526;1.0532,-1.6892,-1.1471;-.4969,-1.7121,-1.0053;1.9108,1.5371,.5386; 0.8841882 0.6387393 0.5661360 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.89D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774562452761 -688.774562453 1 6.863571086127e+02 -2.884535160877e+03 8.739476523812e+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. PT1472.700S Tue Aug 1 13:11:21 2023 -19.17593 -19.15121 -19.14368 -19.13580 -19.13532 -19.13286 -19.12954 -19.12906 -19.11854 -1.08147 -1.04112 -1.03458 -1.02875 -1.02318 -1.02022 -1.01132 -1.01060 -0.99957 -0.57192 -0.57074 -0.55702 -0.55239 -0.54779 -0.54624 -0.54018 -0.53656 -0.53409 -0.52703 -0.45589 -0.44320 -0.43092 -0.41908 -0.41418 -0.40055 -0.39608 -0.39346 -0.37549 -0.34445 -0.34378 -0.33616 -0.33367 -0.33360 -0.33216 -0.33092 -0.32157 0.00117 0.02685 0.04522 0.05579 0.06643 0.07479 0.09544 0.10020 0.10420 0.10947 0.12170 0.12695 0.13118 0.13877 0.15045 0.15317 0.15682 0.16392 0.16569 0.17033 0.18610 0.19447 0.19886 0.20681 0.21011 0.21445 0.21740 0.22632 0.23496 0.23946 0.24228 0.24594 0.25324 0.25913 0.26200 0.26851 0.27296 0.27483 0.27839 0.28672 0.28883 0.29580 0.30027 0.30607 0.31581 0.32490 0.34416 0.40389 0.41790 0.43269 0.44187 0.44697 0.45436 0.47634 0.49221 0.50194 0.51176 0.51584 0.53190 0.54716 0.54999 0.56063 0.56545 0.57318 0.58049 0.58929 0.60570 0.61970 0.63174 0.64116 0.65662 0.66270 0.67778 0.68469 0.90975 0.92331 0.93074 0.93953 0.95092 0.96474 0.98087 0.98870 1.00438 1.01448 1.01805 1.03087 1.03743 1.04475 1.05076 1.06089 1.06731 1.06873 1.07526 1.08369 1.08735 1.09113 1.11376 1.11437 1.12249 1.14954 1.16672 1.18163 1.21380 1.24323 1.26097 1.27969 1.28787 1.29125 1.29285 1.31099 1.31702 1.33386 1.34127 1.35286 1.37859 1.39763 1.41399 1.42554 1.43616 1.45806 1.48608 1.49118 1.50913 1.51356 1.53553 1.54068 1.56117 1.56950 1.58571 1.60236 1.60685 1.60862 1.62126 1.63229 1.66847 1.69080 1.70899 1.72415 1.73755 1.75369 1.75978 1.77602 1.80317 1.81627 1.82081 1.83098 1.88607 1.96956 2.03010 2.04554 2.04840 2.06097 2.09064 2.15347 2.18189 2.21107 2.23177 2.24977 2.27777 2.31056 2.32755 2.34758 2.36267 2.38146 2.42353 2.43287 2.47936 2.52750 2.56026 2.56430 2.57756 2.59673 2.60122 2.66742 2.67782 2.70926 2.71368 2.73204 2.75238 2.78027 2.81329 2.81915 2.82668 2.89274 2.89528 2.93464 3.07025 3.08728 3.08810 3.09414 3.09757 3.10875 3.11492 3.12465 3.13460 3.13798 3.14921 3.15644 3.16767 3.17658 3.19179 3.21285 3.27955 3.28751 3.29233 3.30032 3.31101 3.31920 3.32412 3.33845 3.34864 3.38592 3.48739 3.65656 3.67280 3.68419 3.69337 3.71418 3.72298 3.73052 3.75775 3.85921 3.88196 3.90367 3.90745 3.91277 3.92171 3.92688 3.94104 3.95031 3.97670 4.97352 4.99344 4.99718 5.00775 5.01346 5.01525 5.03367 5.05655 5.21627 5.37772 5.39392 5.40303 5.43201 5.45203 5.46567 5.48506 5.51051 5.59400 5.62994 5.64124 5.65170 5.65733 5.67243 5.68674 5.72730 5.74887 5.78285 49.86153 49.88237 49.90540 49.91337 49.92211 49.92599 49.92887 49.94992 49.98209 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 -0.763797 0.417417 0.357995 0.424693 0.383861 0.335312 -0.771413 0.353394 -0.597035 0.461565 0.429404 0.487540 -0.733658 0.364764 -0.725311 0.380570 -0.651729 0.327307 -0.741890 0.430619 0.375603 -0.748002 0.380298 0.383199 -0.722054 0.369738 0.401994 0.389617 1.00000 -2.2134 1.3169 1.5174 2.9893 2.0056 -50.3520 -63.2377 10.0244 -1.2130 5.7011 39.2003 -13.1573 -26.0431 10.0244 -1.2130 5.7011 -77.3954 -21.0186 22.3975 22.2566 -4.4454 -6.3314 -10.0023 35.8087 17.8909 2.6878 -318.8861 -735.4847 -609.3343 -16.5479 -17.1268 118.2496 14.5654 12.7012 70.4069 -196.5009 -261.8654 -240.1245 -3.8552 -14.8749 18.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF189 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7745625 RMSD=2.198e-09 Dipole=-0.2752083,-0.8304092,0.7860123 Quadrupole=20.9060628,-15.7852232,-5.1208396,6.6829132,-15.780821,-9.1867367 PG=C01 [X(H19O9)] 0 1.5794900893 -1.7229274538 0.3930999604 0 0.9399542498 -1.8025833924 -0.3595666581 0 2.0026949656 -2.5852750114 0.4858803917 0 1.510399066 1.4673918518 0.4348508827 0 -1.011112982 -1.3432441093 -1.2897323268 0 -2.8273083209 -1.6734016223 2.581768849 0 -2.4582052186 -0.5248066251 -0.5234171875 0 -3.3356594881 -0.6298341754 -0.9114881854 0 0.6676507695 1.7629619123 0.90101945 0 0.4251811146 0.9698123485 1.5244345317 0 -2.565612989 -0.6637401379 0.4425353805 0 -0.0554798335 1.7976637722 0.1583875457 0 -0.1746189601 -1.6693016053 -1.6791326318 0 0.1984531903 -0.8921212613 -2.1394436238 0 2.6534872293 0.6607222859 -0.409478751 0 3.584799942 0.8523084206 -0.2413778643 0 -2.5214749088 -0.8328679349 2.2153008743 0 -3.0271404791 -0.1511746029 2.6780250677 0 0.2103795937 -0.2961173419 2.3137759098 0 -0.7423117189 -0.5275427089 2.3059879994 0 0.6556080846 -0.9462658632 1.7259840012 0 0.986589359 0.7201823069 -2.6424383478 0 1.3421824899 0.9644547493 -3.5055746564 0 1.7306862228 0.7699643747 -2.0089317616 0 -1.0061117354 1.7653428545 -1.0155342041 0 -0.395495706 1.4827404193 -1.7291876917 0 -1.5883325093 0.9872834325 -0.860289749 0 2.487029052 -0.2620125371 -0.1063616512 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:1.5795,-1.7229,.3931;.94,-1.8026,-.3596;2.0027,-2.5853,.4859;1.5104,1.4674,.4349;-1.0111,-1.3432,-1.2897;-2.8273,-1.6734,2.5818;-2.4582,-.5248,-.5234;-3.3357,-.6298,-.9115;.6677,1.763,.901;.4252,.9698,1.5244;-2.5656,-.6637,.4425;-.0555,1.7977,.1584;-.1746,-1.6693,-1.6791;.1985,-.8921,-2.1394;2.6535,.6607,-.4095;3.5848,.8523,-.2414;-2.5215,-.8329,2.2153;-3.0271,-.1512,2.678;.2104,-.2961,2.3138;-.7423,-.5275,2.306;.6556,-.9463,1.726;.9866,.7202,-2.6424;1.3422,.9645,-3.5056;1.7307,.77,-2.0089;-1.0061,1.7653,-1.0155;-.3955,1.4827,-1.7292;-1.5883,.9873,-.8603;2.487,-.262,-.1064; 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/ CONF189 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 45 635.4730898610 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) -0.0281238500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990888 0.000000 0.965067 1.567420 0.000000 3.191340 3.413099 4.082777 0.000000 3.112444 2.209720 3.711937 4.151131 0.000000 4.920630 4.781256 5.343519 5.769709 4.289066 0.000000 4.310276 3.634150 5.016357 4.542791 1.830616 3.331319 0.000000 5.201490 4.467755 5.854436 5.449337 2.460800 3.681073 0.965171 0.000000 3.638799 3.791614 4.567477 1.007422 4.155257 5.181530 4.127212 5.003714 0.000000 3.140572 3.391258 4.025642 1.616316 3.915700 4.322409 3.839466 4.757784 1.037557 0.000000 4.278575 3.772179 4.956169 4.599528 2.424654 2.379962 0.981786 1.558044 4.068548 3.575451 0.000000 3.888802 3.771067 4.853194 1.624035 3.588257 5.060050 3.410545 4.218644 1.037123 1.668070 3.527041 0.000000 2.715497 1.732424 3.204214 4.140901 0.978605 5.019169 2.803625 3.414959 4.375733 4.193748 3.351042 3.925624 0.000000 3.001879 2.132306 3.607545 3.730348 1.545500 5.661756 3.131181 3.750549 4.063746 4.116091 3.789305 3.546753 0.977281 0.000000 2.734847 3.001093 3.429533 1.634093 4.268492 6.665945 5.248606 6.147148 2.622191 2.966632 5.451526 2.992258 3.878043 3.381020 0.000000 3.325007 3.749350 3.853432 2.266882 5.200184 7.447449 6.204346 7.109047 3.262533 3.621476 6.371320 3.782214 4.749620 4.255941 0.965560 0.000000 4.574990 4.421740 5.150722 4.971640 3.850576 0.966607 2.756716 3.237426 4.316965 3.522745 1.781362 4.151111 4.623199 5.134717 5.991704 6.794239 0.000000 5.377019 5.262315 6.002465 5.314212 4.607439 1.538302 3.272999 3.634406 4.524727 3.808662 2.339475 4.356296 5.424612 5.844781 6.516240 7.297099 0.966704 0.000000 2.756673 3.154121 3.434216 2.886239 3.946364 3.346084 3.901706 4.805007 2.538658 1.507242 3.367911 3.016670 4.239950 4.492942 3.781591 4.385705 2.785826 3.261169 0.000000 3.237105 3.400137 3.883570 3.543392 3.696867 2.395049 3.309053 4.133772 3.034525 2.053275 2.610638 3.238906 4.184146 4.558489 4.507459 5.207394 1.807448 2.345316 0.980428 0.000000 1.798149 2.272367 2.457407 2.867653 3.468443 3.659481 3.864359 4.794435 2.832071 1.940380 3.478984 3.239160 3.578670 3.892744 3.336785 3.960498 3.216543 3.886025 0.983067 1.570323 0.000000 3.941422 3.402650 4.663142 3.209736 3.174643 6.896912 4.231650 4.847738 3.707453 4.211926 4.904125 3.176712 2.825950 1.863782 2.787148 3.540233 6.190001 6.721356 5.118538 5.388213 4.687186 0.000000 4.741097 4.208997 5.382246 3.975952 3.971578 7.835732 5.055107 5.581509 4.528872 5.112916 5.788735 4.009029 3.545878 2.573190 3.376031 3.961930 7.133487 7.653268 6.060929 6.351805 5.611724 0.964945 0.000000 3.465130 3.156527 4.189953 2.550883 3.535585 6.915192 4.629254 5.369514 3.253291 3.772129 5.150086 2.990623 3.112712 2.264354 1.849796 2.562960 6.204360 6.741882 4.704643 5.139823 4.248627 0.978514 1.558429 0.000000 4.564824 4.116742 5.498640 2.919798 3.120661 5.299274 2.756001 3.342827 2.544536 3.022070 3.233954 1.510906 3.595626 3.126702 3.870420 4.744409 4.414218 4.626011 4.100460 4.044679 4.198816 2.776695 3.515140 3.076960 0.000000 4.322150 3.801663 5.215994 2.883701 2.925456 5.870204 3.120721 3.711626 2.850753 3.394505 3.746087 1.943638 3.160168 2.482147 3.422520 4.295786 5.043889 5.386906 4.458360 4.521522 4.352367 1.823645 2.538444 2.259858 0.980825 0.000000 4.353312 3.798199 5.241262 3.392644 2.439049 4.523502 1.776676 2.381353 2.965358 3.121130 2.319118 2.010984 3.118739 2.891539 4.278190 5.211772 3.693638 3.985715 3.867451 3.610507 3.932263 3.142868 3.947907 3.518876 0.984103 1.556702 0.000000 1.790911 2.197934 2.445992 2.058533 3.847912 6.120478 4.969742 5.889586 2.902667 2.903120 5.098222 3.282790 3.396828 3.125386 0.985407 1.570045 5.549874 6.178281 3.322854 4.039626 2.679514 3.106076 3.790718 2.292772 4.139903 3.739876 4.328709 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:.5752,1.4996,1.731;.5089,.5246,1.8951;.6463,1.9192,2.5972;1.2389,1.1795,-1.3741;-.339,-1.4588,1.4154;-4.1095,.4411,.6605;-1.7191,-1.8472,.2771;-2.1907,-2.6856,.3563;.3813,.9863,-1.8661;-.3593,1.3952,-1.2655;-2.4062,-1.1519,.1859;.2711,-.0442,-1.8252;.4612,-1.207,1.9194;1.2023,-1.4064,1.3143;2.4333,1.3166,-.2673;3.0969,2.0096,-.3753;-3.4611,.2664,-.0348;-3.9668,.2435,-.8584;-1.2867,1.9958,-.2403;-2.071,1.4176,-.1317;-.7463,1.881,.5728;2.4831,-1.4607,-.0386;3.3253,-1.9316,-.0415;2.6937,-.51,-.1346;.2252,-1.5445,-1.6526;1.0532,-1.6892,-1.1471;-.4969,-1.7121,-1.0053;1.9108,1.5371,.5386; 0.8841882 0.6387393 0.5661360 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= 1.00D-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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.781928153823 -688.798306086448 -0.016377932625 -688.798363783339 -0.000057696891 -688.798374311079 -0.000010527740 -688.798379379915 -0.000005068836 -688.798379427820 -0.000000047905 -688.798379442815 -0.000000014995 -688.798379442917 -0.000000000102 -688.798379443008 -0.000000000091 -688.798379443 9 6.862990514805e+02 -2.884674883221e+03 8.741216148669e+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. PT1387.500S Tue Aug 1 13:14:15 2023 -19.17554 -19.15089 -19.14347 -19.13568 -19.13511 -19.13256 -19.12949 -19.12901 -19.11853 -1.08049 -1.04037 -1.03381 -1.02796 -1.02237 -1.01949 -1.01045 -1.00964 -0.99866 -0.57096 -0.56979 -0.55611 -0.55148 -0.54690 -0.54538 -0.53930 -0.53561 -0.53317 -0.52610 -0.45597 -0.44319 -0.43108 -0.41904 -0.41419 -0.40081 -0.39599 -0.39357 -0.37568 -0.34474 -0.34409 -0.33651 -0.33400 -0.33382 -0.33241 -0.33120 -0.32186 0.00003 0.02517 0.04340 0.05410 0.06460 0.07303 0.09383 0.09884 0.10330 0.10857 0.12049 0.12566 0.13011 0.13719 0.14796 0.15137 0.15487 0.16230 0.16391 0.16912 0.18359 0.19212 0.19592 0.20480 0.20771 0.21106 0.21477 0.22150 0.23089 0.23609 0.23744 0.24289 0.25149 0.25451 0.25845 0.26326 0.26745 0.27069 0.27538 0.28253 0.28531 0.29261 0.29610 0.29885 0.30660 0.31590 0.33533 0.37821 0.39278 0.42052 0.42790 0.43495 0.43781 0.45566 0.46295 0.47458 0.48643 0.49566 0.49896 0.50425 0.51621 0.52209 0.52307 0.53396 0.53561 0.54415 0.55072 0.56018 0.56637 0.57457 0.58990 0.60592 0.60946 0.61698 0.62643 0.64329 0.65323 0.65462 0.66379 0.67385 0.69586 0.69887 0.70491 0.72619 0.73887 0.74696 0.76115 0.76557 0.78407 0.79538 0.80110 0.82286 0.83121 0.84129 0.84612 0.85044 0.85948 0.86566 0.87213 0.89004 0.89040 0.89240 0.90117 0.90556 0.90856 0.91242 0.93022 0.93480 0.94262 0.94329 0.94975 0.95685 0.96103 0.97929 0.98766 0.99701 1.00982 1.01513 1.01668 1.02792 1.04341 1.04551 1.05071 1.06622 1.07383 1.07710 1.09237 1.09405 1.09752 1.10377 1.10554 1.11967 1.12769 1.12934 1.15316 1.15904 1.17366 1.18563 1.18767 1.20753 1.21192 1.21803 1.23239 1.23706 1.24896 1.26492 1.27337 1.28272 1.28701 1.29252 1.30663 1.31153 1.32288 1.33786 1.35678 1.37151 1.37408 1.38997 1.39230 1.41537 1.42944 1.43689 1.44917 1.46416 1.47325 1.48627 1.49764 1.51141 1.51881 1.52975 1.53981 1.55065 1.55596 1.56387 1.56917 1.58326 1.59216 1.60334 1.62560 1.63584 1.67755 1.68666 1.70357 1.73712 1.74857 1.75882 1.76738 1.77726 1.80855 1.81851 1.83773 1.85755 1.90461 1.93730 1.96123 1.98009 2.01262 2.04890 2.06781 2.08612 2.10804 2.13402 2.15542 2.18710 2.24166 2.25968 2.26649 2.29542 2.31597 2.35808 2.38003 2.38709 2.69455 2.71605 2.72810 2.74799 2.75296 2.76087 2.78235 2.80100 2.81023 2.82925 2.83167 2.83636 2.87355 2.90549 2.92747 2.98128 3.01412 3.01810 3.05739 3.08234 3.10380 3.13938 3.16571 3.17789 3.19823 3.20890 3.22515 3.24201 3.25688 3.28628 3.28991 3.29084 3.31114 3.32265 3.33698 3.34462 3.36458 3.37479 3.38120 3.39737 3.41139 3.42167 3.42642 3.42722 3.43637 3.44226 3.45176 3.46542 3.47153 3.47321 3.48058 3.48980 3.49122 3.51101 3.52210 3.52980 3.54035 3.55209 3.55352 3.56542 3.58203 3.59471 3.60550 3.62483 3.70584 3.80202 3.82340 3.84225 3.86757 3.87575 3.93087 3.93800 3.97403 3.99819 4.00973 4.01600 4.03314 4.04087 4.05495 4.06544 4.07637 4.11912 4.13622 4.15444 4.17688 4.19359 4.20820 4.21560 4.23322 4.23783 4.25580 4.27070 4.29347 4.30543 4.34080 4.36028 4.37780 4.39215 4.39693 4.40379 4.42500 4.44503 4.55790 4.62499 4.63721 4.64267 4.65517 4.65909 4.69237 4.72204 4.75019 4.80218 4.82231 4.82473 4.84351 4.85760 4.85956 4.88110 4.89729 4.91957 4.92319 5.01885 5.05112 5.05826 5.11786 5.14176 5.15395 5.16472 5.17715 5.18925 5.19931 5.21185 5.21635 5.21959 5.24066 5.25099 5.26906 5.27957 5.28346 5.30084 5.31182 5.32369 5.33082 5.34075 5.34719 5.35547 5.36176 5.38658 5.39860 5.40569 5.42032 5.42886 5.43320 5.43767 5.44392 5.44940 5.46264 5.46584 5.48027 5.48579 5.50863 5.51622 5.53388 5.53838 5.56109 5.56447 5.56866 5.57752 5.58058 5.59168 5.60069 5.60432 5.61227 5.63377 5.65002 5.67441 5.67967 5.68917 5.71830 5.72804 5.74074 5.75959 5.77048 5.77896 5.78817 5.80521 5.84969 5.85644 5.90304 5.92235 5.94659 5.97063 6.72035 6.79268 6.94155 6.95619 6.96794 6.97687 6.98225 6.98662 7.00406 7.00753 7.01842 7.01951 7.03515 7.06463 7.07867 7.08887 7.12147 7.12701 7.17442 14.35754 14.36634 14.37138 14.37226 14.38440 14.38667 14.39491 14.40118 14.41407 14.41871 14.42185 14.42612 14.42824 14.43335 14.43486 14.44283 14.44724 14.45306 14.45975 14.47213 14.47863 14.48135 14.48725 14.49425 14.50271 14.50694 14.53143 14.64644 14.66887 14.67189 14.68000 14.68961 14.69205 14.69627 14.70512 14.83735 14.91047 15.04387 15.04585 15.05389 15.05487 15.05666 15.06419 15.07409 15.08292 49.97980 50.00915 50.02624 50.02983 50.04375 50.06597 50.06896 50.07996 50.11154 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 -0.770835 0.479712 0.318748 0.487499 0.422843 0.294281 -0.764151 0.299832 -0.765802 0.597921 0.476750 0.606294 -0.823526 0.388040 -0.721914 0.327519 -0.604059 0.290437 -0.906922 0.485588 0.435196 -0.708127 0.337069 0.392518 -0.845651 0.392247 0.453833 0.424660 1.00000 -2.1713 1.3632 1.3458 2.8955 1.3883 -49.6742 -62.1203 9.7351 -1.2225 5.4621 38.1903 -12.8721 -25.3182 9.7351 -1.2225 5.4621 -75.7184 -19.9466 21.2555 21.9419 -4.1931 -6.5846 -9.7316 34.9887 17.1330 2.6514 -331.3630 -729.4999 -598.5704 -16.8996 -17.9148 115.1036 14.1525 12.8208 68.5941 -196.2901 -261.3002 -236.5471 -4.6070 -14.3231 17.6663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES04 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF189 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7983794 RMSD=3.939e-09 Dipole=-0.2593524,-0.7629966,0.8051875 Quadrupole=20.3139355,-15.3395657,-4.9743698,6.5707494,-15.3896961,-8.9099086 PG=C01 [X(H19O9)] 0 1.5794900893 -1.7229274538 0.3930999604 0 0.9399542498 -1.8025833924 -0.3595666581 0 2.0026949656 -2.5852750114 0.4858803917 0 1.510399066 1.4673918518 0.4348508827 0 -1.011112982 -1.3432441093 -1.2897323268 0 -2.8273083209 -1.6734016223 2.581768849 0 -2.4582052186 -0.5248066251 -0.5234171875 0 -3.3356594881 -0.6298341754 -0.9114881854 0 0.6676507695 1.7629619123 0.90101945 0 0.4251811146 0.9698123485 1.5244345317 0 -2.565612989 -0.6637401379 0.4425353805 0 -0.0554798335 1.7976637722 0.1583875457 0 -0.1746189601 -1.6693016053 -1.6791326318 0 0.1984531903 -0.8921212613 -2.1394436238 0 2.6534872293 0.6607222859 -0.409478751 0 3.584799942 0.8523084206 -0.2413778643 0 -2.5214749088 -0.8328679349 2.2153008743 0 -3.0271404791 -0.1511746029 2.6780250677 0 0.2103795937 -0.2961173419 2.3137759098 0 -0.7423117189 -0.5275427089 2.3059879994 0 0.6556080846 -0.9462658632 1.7259840012 0 0.986589359 0.7201823069 -2.6424383478 0 1.3421824899 0.9644547493 -3.5055746564 0 1.7306862228 0.7699643747 -2.0089317616 0 -1.0061117354 1.7653428545 -1.0155342041 0 -0.395495706 1.4827404193 -1.7291876917 0 -1.5883325093 0.9872834325 -0.860289749 0 2.487029052 -0.2620125371 -0.1063616512