Gaussian 16 GINC-CIBELES2-003 LAMSABHI Optimization basicity/ CONF85 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0868,1.8525,-3.3711;-2.1111,1.3278,-4.1787;-3.0042,1.8781,-3.0777;1.197,1.2887,.3882;-1.4401,-1.0078,-.7433;2.294,-2.384,1.5423;-.6441,-1.4311,2.1631;-1.0512,-1.6159,1.2757;.2958,1.768,.3356;-.2154,1.5696,1.2162;-1.0796,-2.0229,2.7856;-.2039,1.2893,-.435;-1.7114,-1.8072,-.2462;-2.6645,-1.719,-.1412;2.4468,.3999,.3033;2.3592,-.3453,.9636;2.0747,-1.5688,2.007;1.0955,-1.5825,2.0893;-.9571,1.2091,2.4482;-.9031,.2214,2.4389;-.4171,1.4846,3.1978;1.6652,-.5182,-2.2751;1.5723,-1.4734,-2.1918;2.0832,-.2422,-1.4392;-.7466,.4416,-1.5329;-1.2321,.9509,-2.2298;.0813,.0879,-1.9417;3.2662,.8616,.5136; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228883/Gau-23240.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228883/" 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/ CONF85 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 1 1 1 4 4 5 5 6 7 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 17 8 11 18 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9633 0.9636 1.687 1.0221 1.5359 0.9796 1.7903 0.9636 0.9937 0.9631 1.7477 1.6952 1.6699 1.0374 1.0357 1.4825 1.4895 0.9629 0.9994 0.9638 1.6331 0.9827 0.9893 0.9641 0.9633 0.9745 1.7283 0.9903 0.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 4 4 16 6 6 16 10 10 20 23 23 24 5 5 5 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 104.2243 106.7907 106.8923 106.1269 110.7311 105.306 115.0966 115.1347 104.0872 107.5308 104.2886 107.7819 105.037 104.7542 106.3446 108.8863 113.7412 106.7052 106.6217 104.7944 103.7417 101.9875 107.2413 105.185 104.3591 104.042 97.3732 106.0713 122.4693 102.5336 113.8712 101.7239 107.6673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 13 7 9 9 15 7 7 1 22 9 13 7 9 9 15 7 7 1 22 4 5 8 10 12 16 18 20 26 27 4 5 8 10 12 16 18 20 26 27 15 25 13 19 25 17 17 19 25 25 15 25 13 19 25 17 17 19 25 25 5 6 4 5 6 5 4 1 14 4 5 6 4 5 6 5 4 1 14 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6789 176.0818 177.0247 171.6625 174.9856 173.8265 172.2576 179.492 167.6799 176.4332 181.0858 181.7908 178.8755 183.7818 181.0687 179.1171 187.2979 182.5693 185.4349 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 2 2 2 3 3 3 11 11 18 18 20 20 8 8 11 11 20 20 8 8 11 11 18 18 10 10 12 12 4 4 12 12 4 4 4 10 10 10 8 8 8 14 14 14 4 4 28 28 23 23 23 24 24 24 1 1 1 1 1 1 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 9 9 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 5 12 27 5 12 27 5 14 5 14 5 14 6 16 6 16 6 16 10 21 10 21 10 21 16 28 16 28 20 21 20 21 5 26 27 5 26 27 12 26 27 12 26 27 6 18 6 18 5 12 26 5 12 26 -72.4792 158.9581 46.7794 38.6985 -89.8642 157.9571 162.7477 52.5967 -70.2784 179.5706 40.3223 -69.8287 -48.0672 62.951 73.5145 -175.4673 -159.6682 -48.65 -57.9979 -167.9538 -175.254 74.7902 56.9583 -52.9975 18.7341 -102.1601 -93.4919 145.6139 -52.6369 57.383 58.3537 168.3737 83.8982 -136.5337 -21.6262 -28.2402 111.3279 -133.7646 -12.3714 -145.9555 92.9387 99.3249 -34.2592 -155.365 132.4448 22.819 -104.0975 146.2767 15.0105 122.2776 -118.6012 -90.5115 16.7556 135.8768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 608.9322807257 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 33 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00118 0.00135 0.00209 0.00239 0.00346 0.00404 0.00502 0.00699 0.00898 0.01064 0.01132 0.01279 0.01426 0.01510 0.01783 0.02031 0.02137 0.02529 0.02847 0.02904 0.03231 0.03395 0.03579 0.03650 0.03848 0.04004 0.04264 0.04476 0.04894 0.05012 0.05358 0.05525 0.05563 0.06019 0.06095 0.06573 0.06884 0.07100 0.07153 0.07595 0.07628 0.08000 0.08282 0.08487 0.08746 0.09101 0.09362 0.10256 0.10558 0.10993 0.11449 0.11582 0.13451 0.14080 0.15901 0.15943 0.18356 0.39479 0.39981 0.42445 0.45456 0.47133 0.47624 0.49221 0.49663 0.50025 0.50174 0.54026 0.54619 0.54697 0.54715 0.54769 0.54804 0.54823 0.54934 0.56999 1.00751 -2.92124462e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.82572 1.82588 3.31666 1.92015 2.97996 1.85668 3.37830 1.82415 1.87078 1.82452 3.34748 3.28931 3.26845 1.94307 1.94533 2.88613 2.88351 1.82417 1.87789 1.82483 3.20390 1.85925 1.86658 1.82547 1.82421 1.85048 3.33961 1.86213 1.86528 1.82742 1.93601 1.93289 1.85540 1.97101 1.82413 2.02064 2.04461 1.74163 1.87642 1.83270 1.89726 1.86702 1.83590 1.92105 1.87368 2.02861 1.86800 1.92252 1.83897 1.86977 1.80665 1.92402 1.85104 1.83498 1.94630 1.71896 1.82544 2.10476 1.85162 2.00202 1.76682 1.87896 2.98535 3.00911 3.04446 3.09872 3.00203 3.02906 3.04560 2.94001 3.14138 2.89301 3.10465 3.14842 3.14774 3.12506 3.22131 3.16310 3.08641 3.21640 3.19034 3.20457 -1.26780 2.82886 0.87784 0.75708 -1.42945 2.90272 2.92511 0.95028 -1.09981 -3.07464 0.74362 -1.23122 -0.99680 1.05388 1.17793 -3.05458 -2.90651 -0.85583 -1.02175 -3.02253 -3.06286 1.21955 0.99574 -1.00504 0.37262 -1.74427 -1.60791 2.55839 -0.94149 1.02845 1.02000 2.98993 1.58271 -2.31972 -0.31770 -0.38585 1.99491 -2.28626 -0.30461 -2.60314 1.53529 1.74069 -0.55784 -2.70260 2.35929 0.38617 -1.72994 2.58012 0.32802 2.17566 -2.03354 -1.55539 0.29224 2.36623 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00023 0.00014 -0.00125 0.00002 -0.00065 -0.00000 0.00010 -0.00001 -0.00180 -0.00055 -0.00135 0.00030 -0.00076 -0.00162 0.00283 -0.00001 0.00027 -0.00002 -0.00263 0.00016 0.00006 -0.00004 -0.00001 -0.00001 0.00261 -0.00008 -0.00021 0.00001 0.00085 0.00117 0.00004 -0.00309 -0.00330 0.00009 0.00042 0.00538 0.00043 0.00014 -0.00031 0.00279 -0.00001 0.00026 0.00186 0.00082 0.00006 0.00075 0.00005 -0.00021 0.00104 0.00245 0.00033 -0.00031 -0.00048 -0.00059 -0.00251 0.00233 -0.00042 0.00030 -0.00019 0.00008 0.00079 -0.00097 0.00021 -0.00079 -0.00051 -0.00032 -0.00075 -0.00205 -0.00053 -0.00014 -0.00059 -0.00018 0.00016 0.00059 -0.00062 -0.00139 0.00046 -0.00080 0.00003 0.00124 -0.00045 0.00097 0.00078 0.00069 0.00211 0.00192 0.00017 -0.00144 -0.00200 -0.00360 0.00162 0.00002 0.00459 0.00499 0.00200 0.00240 0.00664 0.00704 -0.00328 -0.00693 -0.00058 -0.00423 -0.00603 -0.00968 0.00178 -0.00038 0.00171 -0.00045 0.00582 0.00790 0.00596 0.00803 -0.00057 0.00037 0.00055 -0.00089 0.00005 0.00024 -0.00099 -0.00106 -0.00229 0.00095 0.00088 -0.00035 -0.00641 -0.00645 -0.00370 -0.00374 -0.00143 -0.00433 -0.00385 -0.00057 -0.00346 -0.00298 0.00001 0.00002 -0.00025 -0.00012 0.00118 -0.00002 0.00060 0.00000 -0.00010 0.00001 0.00180 0.00053 0.00135 -0.00028 0.00076 0.00156 -0.00272 0.00001 -0.00024 0.00001 0.00235 -0.00016 -0.00006 0.00004 0.00001 -0.00000 -0.00272 0.00008 0.00021 0.00000 -0.00061 -0.00097 -0.00005 0.00343 0.00317 -0.00001 -0.00024 -0.00587 -0.00048 -0.00009 0.00027 -0.00284 0.00001 -0.00012 -0.00195 -0.00054 -0.00003 -0.00053 -0.00002 0.00036 -0.00091 -0.00229 -0.00033 0.00034 0.00086 0.00059 0.00263 -0.00246 0.00058 -0.00036 0.00012 -0.00008 -0.00074 0.00071 -0.00019 0.00077 0.00041 0.00031 0.00088 0.00208 0.00050 0.00016 0.00066 -0.00015 -0.00022 -0.00060 0.00054 0.00149 -0.00049 0.00075 -0.00002 -0.00133 0.00031 -0.00109 -0.00080 -0.00055 -0.00195 -0.00166 -0.00019 0.00136 0.00231 0.00386 -0.00180 -0.00025 -0.00556 -0.00558 -0.00261 -0.00263 -0.00733 -0.00735 0.00322 0.00659 0.00053 0.00390 0.00614 0.00952 -0.00191 0.00012 -0.00179 0.00023 -0.00591 -0.00784 -0.00606 -0.00798 0.00089 -0.00017 -0.00041 0.00129 0.00023 -0.00000 0.00078 0.00081 0.00207 -0.00092 -0.00089 0.00037 0.00694 0.00677 0.00451 0.00434 0.00145 0.00448 0.00388 0.00046 0.00349 0.00289 -0.00000 -0.00000 -0.00002 0.00002 -0.00007 0.00000 -0.00004 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00005 0.00011 -0.00001 0.00003 -0.00000 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00011 -0.00000 0.00000 0.00002 0.00023 0.00020 -0.00001 0.00034 -0.00013 0.00009 0.00019 -0.00048 -0.00005 0.00004 -0.00004 -0.00005 -0.00000 0.00014 -0.00009 0.00028 0.00003 0.00021 0.00002 0.00016 0.00013 0.00017 0.00001 0.00003 0.00038 0.00001 0.00012 -0.00013 0.00016 -0.00006 -0.00007 -0.00000 0.00004 -0.00026 0.00003 -0.00002 -0.00010 -0.00001 0.00013 0.00003 -0.00003 0.00002 0.00006 -0.00033 -0.00007 -0.00001 -0.00008 0.00010 -0.00003 -0.00005 0.00000 -0.00009 -0.00014 -0.00012 -0.00002 0.00014 0.00016 0.00026 -0.00002 -0.00008 0.00031 0.00026 -0.00018 -0.00023 -0.00097 -0.00059 -0.00061 -0.00023 -0.00069 -0.00031 -0.00007 -0.00035 -0.00005 -0.00033 0.00012 -0.00016 -0.00012 -0.00027 -0.00008 -0.00023 -0.00009 0.00005 -0.00009 0.00005 0.00032 0.00020 0.00015 0.00040 0.00028 0.00023 -0.00021 -0.00025 -0.00022 0.00003 -0.00001 0.00002 0.00054 0.00032 0.00081 0.00059 0.00002 0.00016 0.00003 -0.00011 0.00003 -0.00009 1.82571 1.82588 3.31664 1.92017 2.97989 1.85669 3.37826 1.82415 1.87079 1.82452 3.34748 3.28929 3.26845 1.94310 1.94533 2.88607 2.88362 1.82416 1.87792 1.82483 3.20362 1.85925 1.86659 1.82546 1.82422 1.85047 3.33950 1.86213 1.86528 1.82744 1.93624 1.93309 1.85539 1.97135 1.82400 2.02073 2.04480 1.74115 1.87637 1.83274 1.89722 1.86698 1.83590 1.92119 1.87359 2.02890 1.86803 1.92273 1.83899 1.86993 1.80678 1.92419 1.85105 1.83502 1.94668 1.71897 1.82556 2.10463 1.85179 2.00197 1.76675 1.87895 2.98539 3.00885 3.04450 3.09869 3.00193 3.02905 3.04573 2.94004 3.14135 2.89303 3.10471 3.14808 3.14768 3.12505 3.22122 3.16321 3.08638 3.21634 3.19034 3.20449 -1.26794 2.82874 0.87782 0.75722 -1.42929 2.90299 2.92509 0.95021 -1.09949 -3.07438 0.74344 -1.23145 -0.99777 1.05329 1.17731 -3.05482 -2.90720 -0.85614 -1.02182 -3.02288 -3.06291 1.21922 0.99586 -1.00520 0.37250 -1.74453 -1.60800 2.55816 -0.94158 1.02850 1.01990 2.98998 1.58302 -2.31952 -0.31756 -0.38545 1.99519 -2.28603 -0.30482 -2.60339 1.53507 1.74072 -0.55785 -2.70258 2.35983 0.38649 -1.72913 2.58071 0.32805 2.17581 -2.03351 -1.55550 0.29227 2.36613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001377 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.459102e-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 1 1 1 4 4 5 5 6 7 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 17 8 11 18 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9661 0.9662 1.7551 1.0161 1.5769 0.9825 1.7877 0.9653 0.99 0.9655 1.7714 1.7406 1.7296 1.0282 1.0294 1.5273 1.5259 0.9653 0.9937 0.9657 1.6954 0.9839 0.9878 0.966 0.9653 0.9792 1.7672 0.9854 0.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 4 4 16 6 6 16 10 10 20 23 23 24 5 5 5 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 104.7034 110.9252 110.7466 106.3064 112.9305 104.5152 115.7739 117.1475 99.7883 107.511 105.0059 108.7052 106.9725 105.1893 110.0678 107.3539 116.231 107.0284 110.1521 105.3652 107.13 103.5131 110.238 106.0566 105.1369 111.5145 98.4894 104.5902 120.594 106.0903 114.7076 101.2312 107.6563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 13 7 9 9 15 7 7 1 22 9 13 7 9 9 15 7 7 1 4 5 8 10 12 16 18 20 26 27 4 5 8 10 12 16 18 20 26 15 25 13 19 25 17 17 19 25 25 15 25 13 19 25 17 17 19 25 5 6 4 5 6 5 4 1 14 4 5 6 4 5 6 5 4 1 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4093 174.435 177.5435 172.0035 173.5522 174.4998 168.4502 179.9879 165.7574 177.8833 180.3909 180.3524 179.0526 184.5673 181.2325 176.8384 184.2859 182.7928 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 2 2 2 3 3 3 11 11 18 18 20 20 8 8 11 11 20 20 8 8 11 11 18 18 10 10 12 12 4 4 12 12 4 4 4 10 10 10 8 8 8 14 14 14 4 4 28 28 23 23 23 24 24 1 1 1 1 1 1 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 9 9 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 5 12 27 5 12 27 5 14 5 14 5 14 6 16 6 16 6 16 10 21 10 21 10 21 16 28 16 28 20 21 20 21 5 26 27 5 26 27 12 26 27 12 26 27 6 18 6 18 5 12 26 5 12 -72.6395 162.0816 50.2966 43.3777 -81.9012 166.3138 167.5967 54.4471 -63.0143 -176.1638 42.606 -70.5435 -57.1124 60.3826 67.4901 -175.0148 -166.5306 -49.0355 -58.5421 -173.1784 -175.4887 69.8749 57.0517 -57.5846 21.3495 -99.9391 -92.1267 146.5848 -53.9432 58.9256 58.4415 171.3103 90.6824 -132.91 -18.203 -22.1076 114.2999 -130.993 -17.4529 -149.1488 87.9656 99.734 -31.9619 -154.8475 135.1776 22.1259 -99.1181 147.8301 18.7944 124.656 -116.5135 -89.1173 16.7443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0251783492 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0868,1.8525,-3.3711;-2.1111,1.3278,-4.1787;-3.0042,1.8781,-3.0777;1.197,1.2887,.3882;-1.4401,-1.0079,-.7433;2.294,-2.384,1.5423;-.6441,-1.4311,2.1631;-1.0512,-1.6158,1.2757;.2958,1.768,.3356;-.2154,1.5697,1.2162;-1.0796,-2.0229,2.7856;-.2039,1.2893,-.435;-1.7114,-1.8072,-.2462;-2.6645,-1.719,-.1412;2.4468,.3999,.3033;2.3592,-.3452,.9635;2.0747,-1.5688,2.007;1.0955,-1.5825,2.0893;-.9571,1.2091,2.4482;-.9031,.2214,2.4389;-.4171,1.4846,3.1978;1.6652,-.5182,-2.2751;1.5723,-1.4734,-2.1918;2.0832,-.2422,-1.4392;-.7466,.4416,-1.5329;-1.2321,.9509,-2.2298;.0813,.0879,-1.9417;3.2662,.8616,.5136; 0.000000 0.963328 0.000000 0.963599 1.520759 0.000000 5.023264 5.639244 5.478115 0.000000 3.937638 4.207992 4.027958 3.675416 0.000000 7.828238 8.118677 8.220807 4.003031 4.589308 0.000000 6.594728 7.069756 6.632231 3.733199 3.043026 3.150479 0.000000 5.890193 6.287958 5.913858 3.778636 2.144125 3.442569 0.993667 0.000000 4.407244 5.134782 4.748999 1.022104 3.447205 4.763253 3.802263 3.761473 0.000000 4.962385 5.723337 5.129299 1.661196 3.461670 4.694173 3.175638 3.293844 1.037362 0.000000 7.344322 7.797010 7.300747 4.679464 3.689727 3.613465 0.963105 1.564159 4.718653 4.014544 0.000000 3.533219 4.201733 3.895227 1.624776 2.626844 4.862322 3.787325 3.476191 1.035697 1.674818 4.702114 0.000000 4.826931 5.045029 4.823914 4.294858 0.979635 4.424357 2.661859 1.669946 4.141255 3.972397 3.104529 3.449156 0.000000 4.849896 5.088259 4.655894 4.923130 1.538615 5.278554 3.078099 2.149638 4.598914 4.319196 3.342274 3.897516 0.962907 0.000000 6.013675 6.459367 6.582511 1.535898 4.264404 3.051057 4.045294 4.152623 2.549390 3.047779 4.946438 2.891672 4.739604 5.550874 0.000000 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5.521779 4.693127 4.736779 5.514285 3.248722 3.707142 3.611040 0.990301 0.000000 3.139728 3.368761 3.743825 2.848623 2.225168 4.810867 4.436451 3.812647 2.838130 3.500818 5.305707 1.948041 3.111219 3.747774 3.276053 3.717092 4.723367 4.479637 4.648228 4.491779 5.349093 1.728313 2.173252 2.090225 0.988809 1.597750 0.000000 6.687850 7.151956 7.297194 2.116543 5.217686 3.540847 4.823608 5.035685 3.110719 3.621718 5.689326 3.622708 5.698822 6.500866 0.963772 1.575253 3.091439 3.628813 4.658306 4.636744 4.599926 3.499110 3.954817 2.535954 4.524083 5.269583 4.095171 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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4.506104 3.899870 2.855694 3.515473 5.381495 1.972141 3.158254 3.798954 3.335321 3.733180 4.703987 4.468551 4.708433 4.582647 5.443503 1.767246 2.303543 2.143130 0.987064 1.592269 0.000000 6.797078 7.330009 7.421017 2.182960 5.380498 3.638911 4.991932 5.226783 3.176285 3.659221 5.851487 3.692228 5.888450 6.695400 0.965660 1.575451 3.161903 3.733502 4.707358 4.709559 4.696799 3.468766 3.928765 2.504831 4.616683 5.345520 4.172207 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 320 320 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.62D-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= 321 320 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 3.52341801e-01 -9.98403988e-01 -9.81884980e-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 0.000797656 0.001597662 0.000174882 0.000475215 -0.001355653 -0.003339000 -0.002918656 0.000891684 0.001236651 -0.001429006 0.000420190 -0.000568250 0.001070558 0.002522680 -0.001828526 0.001143750 -0.002091927 -0.000453999 0.000936136 0.000217395 -0.000159597 -0.000101294 -0.000126190 0.000407499 -0.000631994 0.000601972 0.000841997 0.001279258 0.000967588 -0.002589377 -0.000925934 -0.001514902 0.001885557 0.000864105 0.000685925 0.001055365 0.000766588 -0.001810954 -0.000421075 -0.003008853 -0.000430898 0.000128566 0.000997153 -0.000722030 -0.001696813 0.000314966 0.001103569 -0.000843706 0.001264128 -0.000347764 0.001103805 -0.002572307 0.000200432 0.000587243 -0.001774420 0.000700363 0.000945529 0.000361405 -0.001564364 0.000220153 0.000550187 0.001423353 0.002333594 0.000036556 0.000433077 -0.001902939 0.000244591 -0.002834774 -0.000726088 0.001189486 0.001702214 0.003472577 -0.001231239 -0.000903713 -0.001227656 0.000804203 -0.000908810 0.001240232 -0.000437593 0.000305421 -0.000130852 0.001935355 0.000838456 0.000254229 0.003472577 0.001347639 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.767618799250 -688.767648223680 -0.000029424430 -688.767648363599 -0.000000139919 -688.767648516425 -0.000000152826 -688.767648527074 -0.000000010649 -688.767648527318 -0.000000000244 -688.767648527423 -0.000000000105 -688.767648527 7 6.863529073292e+02 -2.817206136446e+03 8.406289822137e+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) PT16367.100S Tue Aug 1 12:28:47 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 -0.643595 0.327120 0.327247 0.471039 0.421571 0.320066 -0.768159 0.452748 -0.663693 0.525403 0.346653 0.483201 -0.734976 0.318538 -0.792861 0.476884 -0.740974 0.430252 -0.736056 0.436845 0.328985 -0.673516 0.306254 0.389228 -0.917388 0.515194 0.445776 0.348216 1.00000 -19.17595 -19.14184 -19.14119 -19.13853 -19.13509 -19.13282 -19.12946 -19.12905 -19.12810 -1.08138 -1.03335 -1.03292 -1.03182 -1.02385 -1.01981 -1.01216 -1.00986 -1.00432 -0.57830 -0.57070 -0.55224 -0.54877 -0.54778 -0.54243 -0.53990 -0.53782 -0.53588 -0.53220 -0.45180 -0.43731 -0.43126 -0.41684 -0.40910 -0.40693 -0.39550 -0.39133 -0.37859 -0.34435 -0.34096 -0.33862 -0.33673 -0.33243 -0.33009 -0.32821 -0.32584 -0.00096 0.02692 0.03794 0.04912 0.05930 0.07181 0.08333 0.09408 0.10305 0.11113 0.11899 0.12220 0.13174 0.13562 0.14024 0.14524 0.14793 0.15160 0.16091 0.16807 0.17344 0.17638 0.18543 0.19044 0.19597 0.20389 0.20619 0.21284 0.21483 0.22295 0.23212 0.24205 0.24463 0.24927 0.26364 0.26848 0.27022 0.27430 0.28150 0.28428 0.28558 0.29267 0.30033 0.30137 0.30697 0.31896 0.33470 0.34597 0.36852 0.36956 0.40347 0.42464 0.45385 0.45767 0.47809 0.48821 0.49908 0.50512 0.50885 0.52630 0.53588 0.55147 0.55397 0.56963 0.58023 0.59128 0.60256 0.61092 0.61847 0.61874 0.65059 0.66685 0.67384 0.69493 0.92004 0.93043 0.93896 0.94489 0.94823 0.95450 0.97271 0.98321 0.99612 1.00458 1.01774 1.02015 1.03010 1.03214 1.03917 1.05313 1.05714 1.06957 1.08424 1.09232 1.09324 1.10534 1.12144 1.12537 1.13233 1.14751 1.15512 1.18935 1.20594 1.23783 1.24854 1.26108 1.26693 1.27037 1.29272 1.30704 1.31163 1.32638 1.33235 1.33746 1.35180 1.35461 1.37662 1.38727 1.39246 1.41932 1.43250 1.44117 1.45311 1.46318 1.49158 1.51977 1.53422 1.55713 1.56160 1.57128 1.57950 1.60803 1.61997 1.62686 1.63204 1.65471 1.68109 1.68390 1.69953 1.71564 1.72309 1.76265 1.77334 1.81046 1.84736 1.87338 1.91384 1.96917 2.00310 2.01908 2.02452 2.03197 2.03956 2.04997 2.08409 2.15845 2.22513 2.24626 2.24985 2.27894 2.30703 2.31155 2.35674 2.37190 2.39865 2.40793 2.42652 2.54968 2.56304 2.56465 2.57004 2.59224 2.61306 2.62862 2.65006 2.68441 2.70551 2.71532 2.73895 2.74986 2.77485 2.80366 2.81575 2.83181 2.84958 2.87587 3.07462 3.08796 3.09065 3.10074 3.10511 3.10863 3.11708 3.11996 3.12674 3.13153 3.14395 3.16245 3.16962 3.17263 3.18536 3.19705 3.26657 3.28498 3.29486 3.29822 3.30171 3.30424 3.31848 3.31959 3.33622 3.35570 3.50798 3.66363 3.66757 3.67755 3.70228 3.70822 3.72743 3.74327 3.74922 3.86448 3.86877 3.87818 3.90144 3.90471 3.91272 3.92311 3.92814 3.93699 3.96249 4.96197 4.96748 4.99719 5.00094 5.00318 5.00656 5.04105 5.04955 5.15741 5.36053 5.37673 5.38182 5.39781 5.40475 5.43995 5.46387 5.48104 5.59057 5.63420 5.65413 5.65626 5.66290 5.67201 5.67716 5.69971 5.73452 5.76102 49.85390 49.85817 49.87977 49.89189 49.89719 49.90912 49.92855 49.93814 49.96391 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 -0.652856 0.328798 0.327905 0.473398 0.419122 0.322821 -0.748625 0.432439 -0.643750 0.525183 0.345615 0.486151 -0.736313 0.318044 -0.773754 0.457147 -0.744118 0.425926 -0.734624 0.425735 0.331442 -0.700285 0.312952 0.397107 -0.889395 0.500147 0.441599 0.352188 1.00000 3.82202604e-01 -8.82304141e-01 -6.04815644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9715 -2.2426 -1.5373 2.8873 -20.9180 -39.2035 -49.5578 11.2548 6.0120 3.0881 15.6418 -2.6437 -12.9981 11.2548 6.0120 3.0881 -122.1213 -17.4262 4.0818 27.2238 -72.1823 -32.1512 37.0425 15.4116 -15.4086 4.3667 -989.5227 -781.8952 -558.7488 130.0295 113.1211 105.9066 119.6106 34.6922 -42.7730 -289.6317 -293.1811 -171.1856 -19.0475 -14.6068 3.5727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7676485 3.394E-9 8.061E-6 6.8812671,-10.1632371,3.28197,-1.31204,11.1000952,-2.4233196 C01 [X(H19O9)] -0.7111613 -0.7374775 0.4906302 -0.000001545 -0.000016731 -0.000008838 0.000004292 -0.000013870 -0.000006844 0.000003447 -0.000011537 -0.000009728 -0.000006974 -0.000004228 -0.000005421 -0.000003534 -0.000004898 -0.000005690 -0.000002054 0.000004668 0.000015305 0.000001592 -0.000010838 0.000004707 -0.000013522 0.000007285 -0.000004303 0.000011047 0.000008461 -0.000009144 -0.000013192 -0.000004613 -0.000000493 0.000000937 0.000009191 0.000006543 0.000000059 0.000008235 -0.000001358 0.000008615 -0.000002786 0.000009665 0.000004240 -0.000002624 0.000003199 0.000008947 0.000016995 -0.000000425 -0.000008419 -0.000003090 0.000013722 0.000007183 0.000014353 -0.000005247 -0.000004653 0.000015591 0.000009442 -0.000000858 0.000009692 0.000001379 0.000004792 0.000010103 -0.000009066 -0.000009526 0.000011843 -0.000005415 0.000013934 -0.000005242 0.000010789 0.000001506 -0.000006258 0.000004174 -0.000003333 -0.000001237 -0.000001538 0.000003107 -0.000011949 -0.000014097 0.000000600 -0.000004994 0.000000319 -0.000007939 -0.000009796 0.000010082 0.000001249 -0.000001727 -0.000001715 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1055,1.8214,-3.4806;-2.1977,1.3179,-4.3;-3.0124,1.9964,-3.1969;1.1963,1.3198,.3577;-1.5503,-.9776,-.7273;2.3417,-2.4045,1.5978;-.6686,-1.5119,2.2153;-1.1351,-1.6479,1.3529;.2783,1.7542,.3264;-.1924,1.5475,1.2168;-1.0748,-2.1231,2.8427;-.2209,1.2683,-.4315;-1.8655,-1.7521,-.2115;-2.8211,-1.6359,-.1393;2.5138,.457,.2777;2.4203,-.288,.9286;2.0731,-1.5641,1.9894;1.0939,-1.6154,2.0704;-.9027,1.1751,2.5166;-.8393,.1896,2.5401;-.3981,1.4935,3.2763;1.7248,-.4933,-2.2407;1.7916,-1.4563,-2.2359;2.1207,-.2053,-1.3926;-.7679,.3979,-1.5592;-1.243,.8917,-2.2672;.0662,.0428,-1.9498;3.3374,.915,.4885; Gaussian 16 GINC-CIBELES2-003 LAMSABHI Optimization basicity/ CONF85 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1055,1.8214,-3.4806;-2.1977,1.3179,-4.3;-3.0124,1.9964,-3.1969;1.1963,1.3198,.3577;-1.5503,-.9776,-.7273;2.3417,-2.4045,1.5978;-.6685,-1.5119,2.2153;-1.1351,-1.6479,1.3529;.2783,1.7542,.3264;-.1924,1.5475,1.2168;-1.0748,-2.1231,2.8427;-.2209,1.2683,-.4315;-1.8655,-1.7521,-.2115;-2.8211,-1.6359,-.1393;2.5138,.457,.2777;2.4203,-.288,.9286;2.0731,-1.5641,1.9894;1.0939,-1.6154,2.0704;-.9027,1.1751,2.5166;-.8393,.1896,2.5401;-.3981,1.4935,3.2763;1.7248,-.4933,-2.2407;1.7916,-1.4563,-2.2359;2.1207,-.2053,-1.3926;-.7679,.3979,-1.5592;-1.243,.8917,-2.2672;.0662,.0428,-1.9498;3.3374,.915,.4885; Optimization basicity/ CONF85 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/CONF85/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 1 1 1 4 4 5 5 6 7 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 17 8 11 18 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9661 0.9662 1.7551 1.0161 1.5769 0.9825 1.7877 0.9653 0.99 0.9655 1.7714 1.7406 1.7296 1.0282 1.0294 1.5273 1.5259 0.9653 0.9937 0.9657 1.6954 0.9839 0.9878 0.966 0.9653 0.9792 1.7672 0.9854 0.9871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 4 4 16 6 6 16 10 10 20 23 23 24 5 5 5 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 104.7034 110.9252 110.7466 106.3064 112.9305 104.5152 115.7739 117.1475 99.7883 107.511 105.0059 108.7052 106.9725 105.1893 110.0678 107.3539 116.231 107.0284 110.1521 105.3652 107.13 103.5131 110.238 106.0566 105.1369 111.5145 98.4894 104.5902 120.594 106.0903 114.7076 101.2312 107.6563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 13 7 9 9 15 7 7 1 22 9 13 7 9 9 15 7 7 1 22 4 5 8 10 12 16 18 20 26 27 4 5 8 10 12 16 18 20 26 27 15 25 13 19 25 17 17 19 25 25 15 25 13 19 25 17 17 19 25 25 5 6 4 5 6 5 4 1 14 4 5 6 4 5 6 5 4 1 14 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4093 174.435 177.5435 172.0035 173.5522 174.4998 168.4502 179.9879 165.7574 177.8833 180.3909 180.3524 179.0526 184.5673 181.2325 176.8384 184.2859 182.7928 183.6085 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 2 2 2 3 3 3 11 11 18 18 20 20 8 8 11 11 20 20 8 8 11 11 18 18 10 10 12 12 4 4 12 12 4 4 4 10 10 10 8 8 8 14 14 14 4 4 28 28 23 23 23 24 24 24 1 1 1 1 1 1 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 9 9 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 5 12 27 5 12 27 5 14 5 14 5 14 6 16 6 16 6 16 10 21 10 21 10 21 16 28 16 28 20 21 20 21 5 26 27 5 26 27 12 26 27 12 26 27 6 18 6 18 5 12 26 5 12 26 -72.6395 162.0816 50.2966 43.3777 -81.9012 166.3138 167.5967 54.4471 -63.0143 -176.1638 42.606 -70.5435 -57.1124 60.3826 67.4901 -175.0148 -166.5306 -49.0355 -58.5421 -173.1784 -175.4887 69.8749 57.0517 -57.5846 21.3495 -99.9391 -92.1267 146.5848 -53.9432 58.9256 58.4415 171.3103 90.6824 -132.91 -18.203 -22.1076 114.2999 -130.993 -17.4529 -149.1488 87.9656 99.734 -31.9619 -154.8475 135.1776 22.1259 -99.1181 147.8301 18.7944 124.656 -116.5135 -89.1173 16.7443 135.5748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00028 0.00048 0.00055 0.00081 0.00172 0.00219 0.00272 0.00281 0.00355 0.00379 0.00406 0.00475 0.00544 0.00638 0.00761 0.00815 0.00899 0.00906 0.00957 0.01013 0.01085 0.01107 0.01169 0.01229 0.01360 0.01384 0.01435 0.01458 0.01492 0.01562 0.01607 0.01639 0.01763 0.01842 0.01906 0.01912 0.01971 0.02116 0.02226 0.02386 0.02542 0.02892 0.03050 0.03179 0.03515 0.04075 0.04303 0.04547 0.05311 0.05565 0.05954 0.06494 0.06609 0.06740 0.07641 0.09233 0.10630 0.31125 0.32945 0.36695 0.40867 0.42589 0.42912 0.43386 0.45258 0.45361 0.45530 0.45924 0.52263 0.52387 0.52501 0.52576 0.52585 0.52612 0.52623 0.52643 0.60359 Angle between quadratic step and forces= 76.03 degrees. 1 2 3 0.00268289 0.00000513 0.00000000 0.00000374 0.00000085 0.00000085 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 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 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 1.82572 1.82588 3.31666 1.92015 2.97996 1.85668 3.37830 1.82415 1.87078 1.82452 3.34748 3.28931 3.26845 1.94307 1.94533 2.88613 2.88351 1.82417 1.87789 1.82483 3.20390 1.85925 1.86658 1.82547 1.82421 1.85048 3.33961 1.86213 1.86528 1.82742 1.93601 1.93289 1.85540 1.97101 1.82413 2.02064 2.04461 1.74163 1.87642 1.83270 1.89726 1.86702 1.83590 1.92105 1.87368 2.02861 1.86800 1.92252 1.83897 1.86977 1.80665 1.92402 1.85104 1.83498 1.94630 1.71896 1.82544 2.10476 1.85162 2.00202 1.76682 1.87896 2.98535 3.00911 3.04446 3.09872 3.00203 3.02906 3.04560 2.94001 3.14138 2.89301 3.10465 3.14842 3.14774 3.12506 3.22131 3.16310 3.08641 3.21640 3.19034 3.20457 -1.26780 2.82886 0.87784 0.75708 -1.42945 2.90272 2.92511 0.95028 -1.09981 -3.07464 0.74362 -1.23122 -0.99680 1.05388 1.17793 -3.05458 -2.90651 -0.85583 -1.02175 -3.02253 -3.06286 1.21955 0.99574 -1.00504 0.37262 -1.74427 -1.60791 2.55839 -0.94149 1.02845 1.02000 2.98993 1.58271 -2.31972 -0.31770 -0.38585 1.99491 -2.28626 -0.30461 -2.60314 1.53529 1.74069 -0.55784 -2.70260 2.35929 0.38617 -1.72994 2.58012 0.32802 2.17566 -2.03354 -1.55539 0.29224 2.36623 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00005 -0.00002 0.00012 -0.00000 0.00009 -0.00001 0.00003 -0.00001 -0.00009 0.00017 -0.00035 0.00010 -0.00006 -0.00025 0.00036 -0.00000 0.00006 -0.00001 -0.00060 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00048 -0.00001 -0.00004 0.00002 0.00053 0.00001 0.00013 0.00251 0.00027 0.00058 0.00013 -0.00356 -0.00014 0.00008 -0.00023 0.00005 0.00002 -0.00015 -0.00071 0.00078 0.00000 0.00112 0.00003 0.00035 0.00020 0.00016 0.00003 -0.00004 -0.00033 -0.00008 0.00111 0.00039 -0.00136 -0.00032 -0.00011 0.00009 -0.00010 -0.00094 0.00001 0.00001 -0.00001 0.00027 0.00066 0.00048 -0.00004 -0.00008 0.00068 -0.00057 -0.00010 0.00001 -0.00036 0.00090 -0.00013 -0.00042 0.00047 0.00049 0.00077 -0.00076 -0.00054 0.00113 -0.00040 -0.00018 -0.00118 -0.00119 0.00153 0.00152 -0.00156 -0.00157 -0.00650 -0.00477 -0.00367 -0.00194 -0.00584 -0.00411 0.00042 0.00000 0.00001 -0.00041 0.00220 0.00178 -0.00215 -0.00200 -0.00181 -0.00165 -0.00074 -0.00055 -0.00082 -0.00062 0.00032 0.00155 0.00154 0.00056 0.00180 0.00178 0.00053 -0.00070 0.00023 0.00050 -0.00074 0.00019 0.00517 0.00427 0.00536 0.00446 -0.00270 -0.00177 -0.00213 -0.00249 -0.00156 -0.00193 -0.00001 -0.00000 0.00005 -0.00002 0.00012 0.00000 0.00009 -0.00001 0.00003 -0.00001 -0.00009 0.00017 -0.00035 0.00010 -0.00006 -0.00025 0.00036 -0.00000 0.00006 -0.00001 -0.00060 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00048 -0.00001 -0.00004 0.00002 0.00053 0.00001 0.00013 0.00251 0.00027 0.00058 0.00012 -0.00356 -0.00014 0.00008 -0.00023 0.00005 0.00002 -0.00015 -0.00071 0.00078 0.00000 0.00112 0.00003 0.00034 0.00020 0.00016 0.00003 -0.00004 -0.00033 -0.00008 0.00111 0.00039 -0.00136 -0.00032 -0.00011 0.00009 -0.00010 -0.00094 0.00001 0.00001 -0.00001 0.00026 0.00066 0.00048 -0.00004 -0.00008 0.00068 -0.00057 -0.00010 0.00001 -0.00036 0.00090 -0.00013 -0.00042 0.00047 0.00049 0.00077 -0.00076 -0.00054 0.00113 -0.00040 -0.00018 -0.00118 -0.00119 0.00153 0.00152 -0.00156 -0.00157 -0.00650 -0.00477 -0.00367 -0.00194 -0.00584 -0.00411 0.00042 0.00000 0.00001 -0.00041 0.00220 0.00178 -0.00215 -0.00200 -0.00181 -0.00165 -0.00074 -0.00055 -0.00082 -0.00062 0.00032 0.00155 0.00153 0.00056 0.00179 0.00178 0.00053 -0.00070 0.00023 0.00050 -0.00074 0.00019 0.00517 0.00427 0.00536 0.00446 -0.00270 -0.00177 -0.00213 -0.00249 -0.00156 -0.00193 1.82571 1.82588 3.31671 1.92013 2.98008 1.85668 3.37839 1.82414 1.87081 1.82451 3.34739 3.28948 3.26810 1.94317 1.94527 2.88588 2.88388 1.82417 1.87795 1.82483 3.20330 1.85924 1.86658 1.82546 1.82422 1.85048 3.34009 1.86212 1.86524 1.82744 1.93654 1.93291 1.85552 1.97352 1.82441 2.02122 2.04473 1.73807 1.87628 1.83278 1.89703 1.86708 1.83592 1.92089 1.87297 2.02939 1.86800 1.92364 1.83900 1.87011 1.80684 1.92418 1.85106 1.83495 1.94596 1.71889 1.82655 2.10515 1.85026 2.00171 1.76670 1.87904 2.98524 3.00817 3.04447 3.09873 3.00202 3.02932 3.04625 2.94049 3.14134 2.89293 3.10533 3.14785 3.14764 3.12507 3.22094 3.16400 3.08629 3.21598 3.19080 3.20507 -1.26703 2.82810 0.87730 0.75821 -1.42985 2.90254 2.92393 0.94909 -1.09828 -3.07312 0.74206 -1.23279 -1.00330 1.04910 1.17426 -3.05652 -2.91234 -0.85994 -1.02133 -3.02253 -3.06285 1.21914 0.99794 -1.00326 0.37047 -1.74626 -1.60972 2.55674 -0.94223 1.02790 1.01918 2.98931 1.58302 -2.31816 -0.31617 -0.38529 1.99671 -2.28448 -0.30408 -2.60384 1.53552 1.74118 -0.55858 -2.70241 2.36446 0.39044 -1.72457 2.58459 0.32532 2.17389 -2.03568 -1.55788 0.29068 2.36430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.015468 0.002683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.860718e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 601.4685921875 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) -0.0243977738 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966127 0.000000 0.966216 1.529981 0.000000 5.087784 5.763040 5.550295 0.000000 3.965205 4.295555 4.132923 3.741503 0.000000 7.964075 8.321449 8.427590 4.089106 4.752925 0.000000 6.754178 7.265994 6.862498 3.866117 3.118051 3.199973 0.000000 6.028249 6.471410 6.124164 3.902963 2.224618 3.566647 0.989976 0.000000 4.492173 5.265318 4.827056 1.016102 3.452064 4.813523 3.890017 3.824395 0.000000 5.079441 5.874429 5.256900 1.648771 3.464038 4.710137 3.253200 3.334311 1.028229 0.000000 7.523605 8.007374 7.563112 4.815235 3.779316 3.647143 0.965496 1.564919 4.816250 4.110334 0.000000 3.626912 4.344539 3.996257 1.622910 2.626521 4.916773 3.864633 3.538907 1.029424 1.672088 4.790688 0.000000 4.849157 5.123529 4.927388 4.374355 0.982514 4.626024 2.716582 1.729588 4.144800 3.965654 3.176584 3.446110 0.000000 4.860997 5.140486 4.751766 5.012225 1.547304 5.501169 3.192645 2.251460 4.616917 4.345445 3.489814 3.909046 0.965309 0.000000 6.109346 6.625271 6.706823 1.576929 4.425513 3.156116 4.214096 4.347603 2.585120 3.065093 5.110243 2.939332 4.929309 5.745914 0.000000 6.661313 7.158384 7.193899 2.099771 4.356962 2.221248 3.562911 3.830178 3.020180 3.205923 4.387127 3.353730 4.670274 5.516267 0.993736 0.000000 7.670946 8.130311 8.089351 3.427616 4.566583 0.965299 2.751411 3.271825 4.122968 3.925746 3.309039 4.375589 4.515736 5.337548 2.685057 1.695431 0.000000 7.270580 7.747279 7.592857 3.399934 3.902039 1.550194 1.771411 2.341890 3.880939 3.519533 2.357419 4.037817 3.739486 4.495571 3.086298 2.196617 0.983871 0.000000 6.150642 6.939922 6.145668 3.014569 3.946681 4.917737 2.713905 3.062257 2.554854 1.527273 3.318680 3.027364 4.115517 4.316862 4.147420 3.962864 4.078793 3.460120 0.000000 6.365114 7.064324 6.395320 3.191215 3.541773 4.211470 1.740628 2.207628 2.932177 2.003305 2.344269 3.221255 3.520601 3.799900 4.053828 3.667381 3.443963 2.686276 0.987754 0.000000 6.976932 7.788988 6.999232 3.330209 4.843817 5.051578 3.198594 3.756469 3.037657 2.070364 3.704792 3.718839 4.985115 5.227803 4.306394 4.077754 4.136639 3.653156 0.965995 1.560969 0.000000 4.643949 4.786119 5.436356 3.212177 3.640209 4.332186 5.159644 4.735627 3.705877 4.449145 6.027851 3.187756 4.311947 5.136816 2.804953 3.251221 4.377450 4.499218 5.684979 5.467827 6.236241 0.000000 5.242117 5.279279 5.993585 3.845498 3.697763 3.987433 5.086197 4.634890 4.377558 4.988043 5.869722 3.837859 4.190554 5.070059 3.240451 3.431422 4.236113 4.365415 6.063826 5.695741 6.624224 0.965332 0.000000 5.131031 5.424111 5.869511 2.498755 3.809821 3.718625 4.743818 4.496520 3.192004 3.902755 5.641488 2.928777 4.435887 5.295110 1.839298 2.341934 3.645105 3.877507 5.131057 4.937946 5.570278 0.979234 1.544163 0.000000 2.739978 3.225325 3.205515 2.895194 1.787721 5.243065 4.231286 3.577699 2.547419 3.059236 5.081881 1.525890 2.764659 3.219932 3.761260 4.101681 4.951069 4.548996 4.151373 4.105179 4.971758 2.733529 3.232182 2.955532 0.000000 1.755101 2.285822 2.283720 3.608799 2.441332 6.217260 5.118674 4.423412 3.128078 3.697640 5.935372 2.134554 3.406392 3.661648 4.558417 5.002470 5.928483 5.528300 4.804277 4.875101 5.639711 3.275172 3.837053 3.644515 0.985396 0.000000 3.197314 3.503444 3.853486 2.869221 2.269001 4.873728 4.506104 3.899870 2.855694 3.515473 5.381495 1.972141 3.158254 3.798954 3.335321 3.733180 4.703987 4.468551 4.708433 4.582647 5.443503 1.767246 2.303543 2.143130 0.987064 1.592269 0.000000 6.797078 7.330009 7.421017 2.182960 5.380498 3.638911 4.991932 5.226783 3.176285 3.659221 5.851487 3.692228 5.888450 6.695400 0.965660 1.575451 3.161903 3.733502 4.707358 4.709559 4.696799 3.468766 3.928765 2.504831 4.616683 5.345520 4.172207 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4104,-.4562,.3986;-4.9826,-.2325,-.3471;-4.5845,-1.3912,.5694;.3515,.9839,1.4641;-.9072,-1.1929,-1.3065;3.098,1.3552,-1.5425;2.1396,-1.6025,-.7854;1.2608,-1.6862,-1.2335;-.1825,.1783,1.7776;.4622,-.6214,1.8236;2.718,-2.2557,-1.1988;-.869,.0063,1.03;-.3343,-1.7255,-1.901;-.6894,-2.622,-1.858;1.09,2.1795,.7486;1.8567,1.7961,.246;3.0495,.9906,-.65;2.7479,.0611,-.7642;1.4173,-1.8132,1.8221;1.7881,-1.8106,.9066;2.1628,-1.6447,2.4128;-1.0662,2.4332,-1.0275;-.7175,2.4475,-1.9275;-.2779,2.4651,-.4473;-1.7642,-.0778,-.2028;-2.7222,-.2024,-.0085;-1.6511,.8254,-.5845;1.4456,2.8678,1.3251; 0.8129081 0.5094824 0.4443200 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= 1.62D-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 -688.767648527408 -688.767648527 1 6.863529114951e+02 -2.817206140073e+03 8.406289816742e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.63D+01 1.11D+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= 1.04D+00 1.27D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.06D-02 1.21D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.07D-05 4.52D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.03D-08 1.90D-05. 45 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.70D-11 6.26D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.72D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 468 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.865 0.031 95.827 0.985 -0.526 92.897 90.458 0.401 89.456 1.029 -0.217 87.448 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4408.300S Tue Aug 1 12:37:59 2023 -19.17595 -19.14184 -19.14119 -19.13853 -19.13509 -19.13282 -19.12946 -19.12905 -19.12810 -1.08138 -1.03335 -1.03292 -1.03182 -1.02385 -1.01981 -1.01216 -1.00986 -1.00432 -0.57830 -0.57070 -0.55224 -0.54877 -0.54778 -0.54243 -0.53990 -0.53782 -0.53588 -0.53220 -0.45180 -0.43731 -0.43126 -0.41684 -0.40910 -0.40693 -0.39550 -0.39133 -0.37859 -0.34435 -0.34096 -0.33862 -0.33673 -0.33243 -0.33009 -0.32821 -0.32584 -0.00096 0.02692 0.03794 0.04912 0.05930 0.07181 0.08333 0.09408 0.10305 0.11113 0.11899 0.12220 0.13174 0.13562 0.14024 0.14524 0.14793 0.15160 0.16091 0.16807 0.17344 0.17638 0.18543 0.19044 0.19597 0.20389 0.20619 0.21284 0.21483 0.22295 0.23212 0.24205 0.24463 0.24927 0.26364 0.26848 0.27022 0.27430 0.28150 0.28428 0.28558 0.29267 0.30033 0.30137 0.30697 0.31896 0.33470 0.34597 0.36852 0.36956 0.40347 0.42464 0.45385 0.45767 0.47809 0.48821 0.49908 0.50512 0.50885 0.52630 0.53588 0.55147 0.55397 0.56963 0.58023 0.59128 0.60256 0.61092 0.61847 0.61874 0.65059 0.66685 0.67384 0.69493 0.92004 0.93043 0.93896 0.94489 0.94823 0.95450 0.97271 0.98321 0.99612 1.00458 1.01774 1.02015 1.03010 1.03214 1.03917 1.05313 1.05714 1.06957 1.08424 1.09232 1.09324 1.10534 1.12144 1.12537 1.13233 1.14751 1.15512 1.18935 1.20594 1.23783 1.24854 1.26108 1.26693 1.27037 1.29272 1.30704 1.31163 1.32638 1.33235 1.33746 1.35180 1.35461 1.37662 1.38727 1.39246 1.41932 1.43250 1.44117 1.45311 1.46318 1.49158 1.51977 1.53422 1.55713 1.56160 1.57128 1.57950 1.60803 1.61997 1.62686 1.63204 1.65471 1.68109 1.68390 1.69953 1.71564 1.72309 1.76265 1.77334 1.81046 1.84736 1.87338 1.91384 1.96917 2.00310 2.01908 2.02452 2.03197 2.03956 2.04997 2.08409 2.15845 2.22513 2.24626 2.24985 2.27894 2.30703 2.31155 2.35674 2.37190 2.39865 2.40793 2.42652 2.54968 2.56304 2.56465 2.57004 2.59224 2.61306 2.62862 2.65006 2.68441 2.70551 2.71532 2.73895 2.74986 2.77485 2.80366 2.81575 2.83181 2.84958 2.87587 3.07462 3.08796 3.09065 3.10074 3.10511 3.10863 3.11708 3.11996 3.12674 3.13153 3.14395 3.16245 3.16962 3.17263 3.18536 3.19705 3.26657 3.28498 3.29486 3.29822 3.30171 3.30424 3.31848 3.31959 3.33622 3.35570 3.50798 3.66363 3.66757 3.67755 3.70228 3.70822 3.72743 3.74327 3.74922 3.86448 3.86877 3.87818 3.90144 3.90471 3.91272 3.92311 3.92814 3.93699 3.96249 4.96197 4.96748 4.99719 5.00094 5.00318 5.00656 5.04105 5.04955 5.15741 5.36053 5.37673 5.38182 5.39781 5.40475 5.43995 5.46387 5.48104 5.59057 5.63420 5.65413 5.65626 5.66290 5.67201 5.67716 5.69971 5.73452 5.76102 49.85390 49.85817 49.87977 49.89189 49.89719 49.90912 49.92855 49.93814 49.96391 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 -0.652856 0.328798 0.327905 0.473398 0.419123 0.322821 -0.748625 0.432439 -0.643751 0.525184 0.345615 0.486151 -0.736313 0.318045 -0.773754 0.457147 -0.744117 0.425926 -0.734624 0.425735 0.331442 -0.700286 0.312953 0.397108 -0.889395 0.500147 0.441599 0.352188 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 0.003848 0.029428 0.840982 0.000854 0.035581 0.004629 0.022553 0.009775 0.052351 1.00000 3.82203108e-01 -8.82304213e-01 -6.04816126e-01 9.78648454e+01 3.07423346e-02 9.58270340e+01 9.84503790e-01 -5.26214127e-01 9.28974992e+01 -12.1845 -0.0008 -0.0005 0.0006 7.3811 11.0194 19.9259 23.0087 33.3722 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 16.8843 21.2409 33.3194 39.7006 43.5351 48.6264 69.9378 78.7826 91.3868 115.4023 121.2275 158.6481 182.1544 191.1196 211.1186 228.0961 232.7655 241.7130 256.9043 264.3613 264.7423 271.4878 275.3380 296.4719 301.3835 313.9451 319.4820 326.6286 337.5556 345.3991 361.1657 416.9808 435.8663 470.1309 518.9917 536.5400 634.2634 695.3345 712.9003 739.8136 752.0210 767.5101 807.3816 822.1544 848.4493 929.1825 993.5728 1004.7311 1372.9303 1592.2530 1595.1068 1608.1368 1615.3698 1617.8200 1622.6775 1626.8288 1641.2092 1718.6987 1756.0252 2497.6037 2612.8043 2861.6937 3215.3962 3273.1655 3343.7839 3352.0565 3387.0368 3433.8846 3468.3529 3523.9048 3777.1682 3818.1475 3824.2974 3826.4159 3827.1249 3827.4639 3828.7119 3855.8045 4.6379 4.8484 4.9834 4.9230 5.0083 4.7811 4.7167 6.3739 6.5079 6.1046 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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 -688.7676485 3.144E-9 8.061E-6 0.2311616 0.2544762 -688.5131723 -688.5122282 -688.590508 6.8812699,-10.163239,3.2819691,-1.3120415,11.1000948,-2.4233191 C01 [X(H19O9)] -0.7111612 -0.7374781 0.4906305 -0.7005818 0.1152596 -0.0512783 0.1267538 -0.8741627 0.1835577 -0.050067 0.1698687 -0.8761602 0.3535491 -0.0244469 -0.0692761 -0.0093494 0.412988 -0.0428438 -0.0290311 -0.0424433 0.3730672 0.3071722 0.0015713 -0.0094681 -0.0226601 0.4355562 -0.0189023 -0.0453203 -0.0124272 0.3930207 1.3167959 -0.45259 -0.0059059 -0.4302886 0.6136599 -0.0001598 0.0031216 -0.0109212 0.34981 0.46873 0.2490928 -0.1779657 0.2290526 0.7186709 -0.2110364 -0.1611364 -0.2182885 0.55891 0.3894973 -0.0620737 -0.0019626 -0.0052547 0.3074596 -0.0489721 0.0133178 -0.0447808 0.4104056 -1.0536187 0.1288491 -0.1465848 0.1145372 -1.0032882 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RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1055,1.8214,-3.4806;-2.1977,1.3179,-4.3;-3.0124,1.9964,-3.1969;1.1963,1.3198,.3577;-1.5503,-.9776,-.7273;2.3417,-2.4045,1.5978;-.6685,-1.5119,2.2153;-1.1351,-1.6479,1.3529;.2783,1.7542,.3264;-.1924,1.5475,1.2168;-1.0748,-2.1231,2.8427;-.2209,1.2683,-.4315;-1.8655,-1.7521,-.2115;-2.8211,-1.6359,-.1393;2.5138,.457,.2777;2.4203,-.288,.9286;2.0731,-1.5641,1.9894;1.0939,-1.6154,2.0704;-.9027,1.1751,2.5166;-.8393,.1896,2.5401;-.3981,1.4935,3.2763;1.7248,-.4933,-2.2407;1.7916,-1.4563,-2.2359;2.1207,-.2053,-1.3926;-.7679,.3979,-1.5592;-1.243,.8917,-2.2672;.0662,.0428,-1.9498;3.3374,.915,.4885; 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/ CONF85 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 45 601.4685921875 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) -0.0243977738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966127 0.000000 0.966216 1.529981 0.000000 5.087784 5.763040 5.550295 0.000000 3.965205 4.295555 4.132923 3.741503 0.000000 7.964075 8.321449 8.427590 4.089106 4.752925 0.000000 6.754178 7.265994 6.862498 3.866117 3.118051 3.199973 0.000000 6.028249 6.471410 6.124164 3.902963 2.224618 3.566647 0.989976 0.000000 4.492173 5.265318 4.827056 1.016102 3.452064 4.813523 3.890017 3.824395 0.000000 5.079441 5.874429 5.256900 1.648771 3.464038 4.710137 3.253200 3.334311 1.028229 0.000000 7.523605 8.007374 7.563112 4.815235 3.779316 3.647143 0.965496 1.564919 4.816250 4.110334 0.000000 3.626912 4.344539 3.996257 1.622910 2.626521 4.916773 3.864633 3.538907 1.029424 1.672088 4.790688 0.000000 4.849157 5.123529 4.927388 4.374355 0.982514 4.626024 2.716582 1.729588 4.144800 3.965654 3.176584 3.446110 0.000000 4.860997 5.140486 4.751766 5.012225 1.547304 5.501169 3.192645 2.251460 4.616917 4.345445 3.489814 3.909046 0.965309 0.000000 6.109346 6.625271 6.706823 1.576929 4.425513 3.156116 4.214096 4.347603 2.585120 3.065093 5.110243 2.939332 4.929309 5.745914 0.000000 6.661313 7.158384 7.193899 2.099771 4.356962 2.221248 3.562911 3.830178 3.020180 3.205923 4.387127 3.353730 4.670274 5.516267 0.993736 0.000000 7.670946 8.130311 8.089351 3.427616 4.566583 0.965299 2.751411 3.271825 4.122968 3.925746 3.309039 4.375589 4.515736 5.337548 2.685057 1.695431 0.000000 7.270580 7.747279 7.592857 3.399934 3.902039 1.550194 1.771411 2.341890 3.880939 3.519533 2.357419 4.037817 3.739486 4.495571 3.086298 2.196617 0.983871 0.000000 6.150642 6.939922 6.145668 3.014569 3.946681 4.917737 2.713905 3.062257 2.554854 1.527273 3.318680 3.027364 4.115517 4.316862 4.147420 3.962864 4.078793 3.460120 0.000000 6.365114 7.064324 6.395320 3.191215 3.541773 4.211470 1.740628 2.207628 2.932177 2.003305 2.344269 3.221255 3.520601 3.799900 4.053828 3.667381 3.443963 2.686276 0.987754 0.000000 6.976932 7.788988 6.999232 3.330209 4.843817 5.051578 3.198594 3.756469 3.037657 2.070364 3.704792 3.718839 4.985115 5.227803 4.306394 4.077754 4.136639 3.653156 0.965995 1.560969 0.000000 4.643949 4.786119 5.436356 3.212177 3.640209 4.332186 5.159644 4.735627 3.705877 4.449145 6.027851 3.187756 4.311947 5.136816 2.804953 3.251221 4.377450 4.499218 5.684979 5.467827 6.236241 0.000000 5.242117 5.279279 5.993585 3.845498 3.697763 3.987433 5.086197 4.634890 4.377558 4.988043 5.869722 3.837859 4.190554 5.070059 3.240451 3.431422 4.236113 4.365415 6.063826 5.695741 6.624224 0.965332 0.000000 5.131031 5.424111 5.869511 2.498755 3.809821 3.718625 4.743818 4.496520 3.192004 3.902755 5.641488 2.928777 4.435887 5.295110 1.839298 2.341934 3.645105 3.877507 5.131057 4.937946 5.570278 0.979234 1.544163 0.000000 2.739978 3.225325 3.205515 2.895194 1.787721 5.243065 4.231286 3.577699 2.547419 3.059236 5.081881 1.525890 2.764659 3.219932 3.761260 4.101681 4.951069 4.548996 4.151373 4.105179 4.971758 2.733529 3.232182 2.955532 0.000000 1.755101 2.285822 2.283720 3.608799 2.441332 6.217260 5.118674 4.423412 3.128078 3.697640 5.935372 2.134554 3.406392 3.661648 4.558417 5.002470 5.928483 5.528300 4.804277 4.875101 5.639711 3.275172 3.837053 3.644515 0.985396 0.000000 3.197314 3.503444 3.853486 2.869221 2.269001 4.873728 4.506104 3.899870 2.855694 3.515473 5.381495 1.972141 3.158254 3.798954 3.335321 3.733180 4.703987 4.468551 4.708433 4.582647 5.443503 1.767246 2.303543 2.143130 0.987064 1.592269 0.000000 6.797078 7.330009 7.421017 2.182960 5.380498 3.638911 4.991932 5.226783 3.176285 3.659221 5.851487 3.692228 5.888450 6.695400 0.965660 1.575451 3.161903 3.733502 4.707358 4.709559 4.696799 3.468766 3.928765 2.504831 4.616683 5.345520 4.172207 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4104,-.4562,.3986;-4.9826,-.2325,-.3471;-4.5845,-1.3912,.5694;.3515,.9839,1.4641;-.9072,-1.1929,-1.3065;3.098,1.3552,-1.5425;2.1396,-1.6025,-.7854;1.2608,-1.6862,-1.2335;-.1825,.1783,1.7776;.4622,-.6214,1.8236;2.718,-2.2557,-1.1988;-.869,.0063,1.03;-.3343,-1.7255,-1.901;-.6894,-2.622,-1.858;1.09,2.1795,.7486;1.8567,1.7961,.246;3.0495,.9906,-.65;2.7479,.0611,-.7642;1.4173,-1.8132,1.8221;1.7881,-1.8106,.9066;2.1628,-1.6447,2.4128;-1.0662,2.4332,-1.0275;-.7175,2.4475,-1.9275;-.2779,2.4651,-.4473;-1.7642,-.0778,-.2028;-2.7222,-.2024,-.0085;-1.6511,.8254,-.5845;1.4456,2.8678,1.3251; 0.8129081 0.5094824 0.4443200 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= 1.62D-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= 321 320 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767648527424 -688.767648527 1 6.863529062561e+02 -2.817206138418e+03 8.406289852587e+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. PT88.700S Tue Aug 1 12:38:11 2023 -19.17595 -19.14184 -19.14119 -19.13853 -19.13509 -19.13282 -19.12946 -19.12905 -19.12810 -1.08138 -1.03335 -1.03292 -1.03182 -1.02385 -1.01981 -1.01216 -1.00986 -1.00432 -0.57830 -0.57070 -0.55224 -0.54877 -0.54778 -0.54243 -0.53990 -0.53782 -0.53588 -0.53220 -0.45180 -0.43731 -0.43126 -0.41684 -0.40910 -0.40693 -0.39550 -0.39133 -0.37859 -0.34435 -0.34096 -0.33862 -0.33673 -0.33243 -0.33009 -0.32821 -0.32584 -0.00096 0.02692 0.03794 0.04912 0.05930 0.07181 0.08333 0.09408 0.10305 0.11113 0.11899 0.12220 0.13174 0.13562 0.14024 0.14524 0.14793 0.15160 0.16091 0.16807 0.17344 0.17638 0.18543 0.19044 0.19597 0.20389 0.20619 0.21284 0.21483 0.22295 0.23212 0.24205 0.24463 0.24927 0.26364 0.26848 0.27022 0.27430 0.28150 0.28428 0.28558 0.29267 0.30033 0.30137 0.30697 0.31896 0.33470 0.34597 0.36852 0.36956 0.40347 0.42464 0.45385 0.45767 0.47809 0.48821 0.49908 0.50512 0.50885 0.52630 0.53588 0.55147 0.55397 0.56963 0.58023 0.59128 0.60256 0.61092 0.61847 0.61874 0.65059 0.66685 0.67384 0.69493 0.92004 0.93043 0.93896 0.94489 0.94823 0.95450 0.97271 0.98321 0.99612 1.00458 1.01774 1.02015 1.03010 1.03214 1.03917 1.05313 1.05714 1.06957 1.08424 1.09232 1.09324 1.10534 1.12144 1.12537 1.13233 1.14751 1.15512 1.18935 1.20594 1.23783 1.24854 1.26108 1.26693 1.27037 1.29272 1.30704 1.31163 1.32638 1.33235 1.33746 1.35180 1.35461 1.37662 1.38727 1.39246 1.41932 1.43250 1.44117 1.45311 1.46318 1.49158 1.51977 1.53422 1.55713 1.56160 1.57128 1.57950 1.60803 1.61997 1.62686 1.63204 1.65471 1.68109 1.68390 1.69953 1.71564 1.72309 1.76265 1.77334 1.81046 1.84736 1.87338 1.91384 1.96917 2.00310 2.01908 2.02452 2.03197 2.03956 2.04997 2.08409 2.15845 2.22513 2.24626 2.24985 2.27894 2.30703 2.31155 2.35674 2.37190 2.39865 2.40793 2.42652 2.54968 2.56304 2.56465 2.57004 2.59224 2.61306 2.62862 2.65006 2.68441 2.70551 2.71532 2.73895 2.74986 2.77485 2.80366 2.81575 2.83181 2.84958 2.87587 3.07462 3.08796 3.09065 3.10074 3.10511 3.10863 3.11708 3.11996 3.12674 3.13153 3.14395 3.16245 3.16962 3.17263 3.18536 3.19705 3.26657 3.28498 3.29486 3.29822 3.30171 3.30424 3.31848 3.31959 3.33622 3.35570 3.50798 3.66363 3.66757 3.67755 3.70228 3.70822 3.72743 3.74327 3.74922 3.86448 3.86877 3.87818 3.90144 3.90471 3.91272 3.92311 3.92814 3.93699 3.96249 4.96197 4.96748 4.99719 5.00094 5.00318 5.00656 5.04105 5.04955 5.15741 5.36053 5.37673 5.38182 5.39781 5.40475 5.43995 5.46387 5.48104 5.59057 5.63420 5.65413 5.65626 5.66290 5.67201 5.67716 5.69971 5.73452 5.76102 49.85390 49.85817 49.87977 49.89189 49.89719 49.90912 49.92855 49.93814 49.96391 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 -0.652856 0.328798 0.327906 0.473398 0.419122 0.322821 -0.748625 0.432439 -0.643750 0.525183 0.345615 0.486151 -0.736313 0.318044 -0.773754 0.457147 -0.744118 0.425926 -0.734625 0.425735 0.331443 -0.700285 0.312952 0.397107 -0.889396 0.500147 0.441599 0.352188 1.00000 0.9715 -2.2426 -1.5373 2.8872 -20.9180 -39.2035 -49.5578 11.2548 6.0120 3.0881 15.6418 -2.6437 -12.9981 11.2548 6.0120 3.0881 -122.1213 -17.4262 4.0818 27.2238 -72.1823 -32.1512 37.0425 15.4116 -15.4086 4.3667 -989.5225 -781.8952 -558.7488 130.0296 113.1211 105.9066 119.6106 34.6922 -42.7729 -289.6317 -293.1811 -171.1856 -19.0475 -14.6068 3.5727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-003 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF85 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7676485 RMSD=4.611e-09 Dipole=-0.7111613,-0.7374772,0.4906298 Quadrupole=6.8812655,-10.163236,3.2819705,-1.3120397,11.1000953,-2.4233204 PG=C01 [X(H19O9)] 0 -2.1054866676 1.8213776837 -3.4805904161 0 -2.1976934606 1.3178528364 -4.2999575572 0 -3.0123898603 1.9963837387 -3.1969124468 0 1.1962793619 1.319801562 0.3576780863 0 -1.5502818936 -0.9775854069 -0.7273375383 0 2.3417104046 -2.4045452708 1.5978452777 0 -0.6685503629 -1.5118719112 2.2153359634 0 -1.1351326223 -1.6478971333 1.3528686234 0 0.278269252 1.7542427596 0.3263528853 0 -0.192409272 1.5474746338 1.2168374477 0 -1.0748353905 -2.12305454 2.8426876491 0 -0.2208783793 1.2682536051 -0.4315262152 0 -1.8655171759 -1.7520796002 -0.2114707372 0 -2.8210864155 -1.6359062465 -0.139273882 0 2.5138264768 0.4570298682 0.2776814959 0 2.4202667239 -0.2879576238 0.9286438994 0 2.0730741778 -1.5641387789 1.9894481022 0 1.0938836766 -1.6154293771 2.0704202441 0 -0.9027257122 1.1750767708 2.5165807192 0 -0.8392961274 0.1896425324 2.540113367 0 -0.3981000576 1.4935096898 3.2762517292 0 1.7248267227 -0.4932697385 -2.2406852276 0 1.7916418055 -1.4562744602 -2.2359297703 0 2.1206531243 -0.2052972182 -1.392574545 0 -0.7678785943 0.3978654915 -1.5591594028 0 -1.2429713782 0.8917288697 -2.2672485431 0 0.0661510339 0.0427647403 -1.9497920214 0 3.3373927816 0.9150490384 0.4885284574 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1055,1.8214,-3.4806;-2.1977,1.3179,-4.3;-3.0124,1.9964,-3.1969;1.1963,1.3198,.3577;-1.5503,-.9776,-.7273;2.3417,-2.4045,1.5978;-.6685,-1.5119,2.2153;-1.1351,-1.6479,1.3529;.2783,1.7542,.3264;-.1924,1.5475,1.2168;-1.0748,-2.1231,2.8427;-.2209,1.2683,-.4315;-1.8655,-1.7521,-.2115;-2.8211,-1.6359,-.1393;2.5138,.457,.2777;2.4203,-.288,.9286;2.0731,-1.5641,1.9894;1.0939,-1.6154,2.0704;-.9027,1.1751,2.5166;-.8393,.1896,2.5401;-.3981,1.4935,3.2763;1.7248,-.4933,-2.2407;1.7916,-1.4563,-2.2359;2.1207,-.2053,-1.3926;-.7679,.3979,-1.5592;-1.243,.8917,-2.2672;.0662,.0428,-1.9498;3.3374,.915,.4885; 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/ CONF85 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 45 601.4685921875 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) -0.0243977738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966127 0.000000 0.966216 1.529981 0.000000 5.087784 5.763040 5.550295 0.000000 3.965205 4.295555 4.132923 3.741503 0.000000 7.964075 8.321449 8.427590 4.089106 4.752925 0.000000 6.754178 7.265994 6.862498 3.866117 3.118051 3.199973 0.000000 6.028249 6.471410 6.124164 3.902963 2.224618 3.566647 0.989976 0.000000 4.492173 5.265318 4.827056 1.016102 3.452064 4.813523 3.890017 3.824395 0.000000 5.079441 5.874429 5.256900 1.648771 3.464038 4.710137 3.253200 3.334311 1.028229 0.000000 7.523605 8.007374 7.563112 4.815235 3.779316 3.647143 0.965496 1.564919 4.816250 4.110334 0.000000 3.626912 4.344539 3.996257 1.622910 2.626521 4.916773 3.864633 3.538907 1.029424 1.672088 4.790688 0.000000 4.849157 5.123529 4.927388 4.374355 0.982514 4.626024 2.716582 1.729588 4.144800 3.965654 3.176584 3.446110 0.000000 4.860997 5.140486 4.751766 5.012225 1.547304 5.501169 3.192645 2.251460 4.616917 4.345445 3.489814 3.909046 0.965309 0.000000 6.109346 6.625271 6.706823 1.576929 4.425513 3.156116 4.214096 4.347603 2.585120 3.065093 5.110243 2.939332 4.929309 5.745914 0.000000 6.661313 7.158384 7.193899 2.099771 4.356962 2.221248 3.562911 3.830178 3.020180 3.205923 4.387127 3.353730 4.670274 5.516267 0.993736 0.000000 7.670946 8.130311 8.089351 3.427616 4.566583 0.965299 2.751411 3.271825 4.122968 3.925746 3.309039 4.375589 4.515736 5.337548 2.685057 1.695431 0.000000 7.270580 7.747279 7.592857 3.399934 3.902039 1.550194 1.771411 2.341890 3.880939 3.519533 2.357419 4.037817 3.739486 4.495571 3.086298 2.196617 0.983871 0.000000 6.150642 6.939922 6.145668 3.014569 3.946681 4.917737 2.713905 3.062257 2.554854 1.527273 3.318680 3.027364 4.115517 4.316862 4.147420 3.962864 4.078793 3.460120 0.000000 6.365114 7.064324 6.395320 3.191215 3.541773 4.211470 1.740628 2.207628 2.932177 2.003305 2.344269 3.221255 3.520601 3.799900 4.053828 3.667381 3.443963 2.686276 0.987754 0.000000 6.976932 7.788988 6.999232 3.330209 4.843817 5.051578 3.198594 3.756469 3.037657 2.070364 3.704792 3.718839 4.985115 5.227803 4.306394 4.077754 4.136639 3.653156 0.965995 1.560969 0.000000 4.643949 4.786119 5.436356 3.212177 3.640209 4.332186 5.159644 4.735627 3.705877 4.449145 6.027851 3.187756 4.311947 5.136816 2.804953 3.251221 4.377450 4.499218 5.684979 5.467827 6.236241 0.000000 5.242117 5.279279 5.993585 3.845498 3.697763 3.987433 5.086197 4.634890 4.377558 4.988043 5.869722 3.837859 4.190554 5.070059 3.240451 3.431422 4.236113 4.365415 6.063826 5.695741 6.624224 0.965332 0.000000 5.131031 5.424111 5.869511 2.498755 3.809821 3.718625 4.743818 4.496520 3.192004 3.902755 5.641488 2.928777 4.435887 5.295110 1.839298 2.341934 3.645105 3.877507 5.131057 4.937946 5.570278 0.979234 1.544163 0.000000 2.739978 3.225325 3.205515 2.895194 1.787721 5.243065 4.231286 3.577699 2.547419 3.059236 5.081881 1.525890 2.764659 3.219932 3.761260 4.101681 4.951069 4.548996 4.151373 4.105179 4.971758 2.733529 3.232182 2.955532 0.000000 1.755101 2.285822 2.283720 3.608799 2.441332 6.217260 5.118674 4.423412 3.128078 3.697640 5.935372 2.134554 3.406392 3.661648 4.558417 5.002470 5.928483 5.528300 4.804277 4.875101 5.639711 3.275172 3.837053 3.644515 0.985396 0.000000 3.197314 3.503444 3.853486 2.869221 2.269001 4.873728 4.506104 3.899870 2.855694 3.515473 5.381495 1.972141 3.158254 3.798954 3.335321 3.733180 4.703987 4.468551 4.708433 4.582647 5.443503 1.767246 2.303543 2.143130 0.987064 1.592269 0.000000 6.797078 7.330009 7.421017 2.182960 5.380498 3.638911 4.991932 5.226783 3.176285 3.659221 5.851487 3.692228 5.888450 6.695400 0.965660 1.575451 3.161903 3.733502 4.707358 4.709559 4.696799 3.468766 3.928765 2.504831 4.616683 5.345520 4.172207 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4104,-.4562,.3986;-4.9826,-.2325,-.3471;-4.5845,-1.3912,.5694;.3515,.9839,1.4641;-.9072,-1.1929,-1.3065;3.098,1.3552,-1.5425;2.1396,-1.6025,-.7854;1.2608,-1.6862,-1.2335;-.1825,.1783,1.7776;.4622,-.6214,1.8236;2.718,-2.2557,-1.1988;-.869,.0063,1.03;-.3343,-1.7255,-1.901;-.6894,-2.622,-1.858;1.09,2.1795,.7486;1.8567,1.7961,.246;3.0495,.9906,-.65;2.7479,.0611,-.7642;1.4173,-1.8132,1.8221;1.7881,-1.8106,.9066;2.1628,-1.6447,2.4128;-1.0662,2.4332,-1.0275;-.7175,2.4475,-1.9275;-.2779,2.4651,-.4473;-1.7642,-.0778,-.2028;-2.7222,-.2024,-.0085;-1.6511,.8254,-.5845;1.4456,2.8678,1.3251; 0.8129081 0.5094824 0.4443200 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= 1.62D-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= 321 320 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767648527424 -688.767648527 1 6.863529062561e+02 -2.817206138418e+03 8.406289852587e+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. PT1349.500S Tue Aug 1 12:41:23 2023 -19.17595 -19.14184 -19.14119 -19.13853 -19.13509 -19.13282 -19.12946 -19.12905 -19.12810 -1.08138 -1.03335 -1.03292 -1.03182 -1.02385 -1.01981 -1.01216 -1.00986 -1.00432 -0.57830 -0.57070 -0.55224 -0.54877 -0.54778 -0.54243 -0.53990 -0.53782 -0.53588 -0.53220 -0.45180 -0.43731 -0.43126 -0.41684 -0.40910 -0.40693 -0.39550 -0.39133 -0.37859 -0.34435 -0.34096 -0.33862 -0.33673 -0.33243 -0.33009 -0.32821 -0.32584 -0.00096 0.02692 0.03794 0.04912 0.05930 0.07181 0.08333 0.09408 0.10305 0.11113 0.11899 0.12220 0.13174 0.13562 0.14024 0.14524 0.14793 0.15160 0.16091 0.16807 0.17344 0.17638 0.18543 0.19044 0.19597 0.20389 0.20619 0.21284 0.21483 0.22295 0.23212 0.24205 0.24463 0.24927 0.26364 0.26848 0.27022 0.27430 0.28150 0.28428 0.28558 0.29267 0.30033 0.30137 0.30697 0.31896 0.33470 0.34597 0.36852 0.36956 0.40347 0.42464 0.45385 0.45767 0.47809 0.48821 0.49908 0.50512 0.50885 0.52630 0.53588 0.55147 0.55397 0.56963 0.58023 0.59128 0.60256 0.61092 0.61847 0.61874 0.65059 0.66685 0.67384 0.69493 0.92004 0.93043 0.93896 0.94489 0.94823 0.95450 0.97271 0.98321 0.99612 1.00458 1.01774 1.02015 1.03010 1.03214 1.03917 1.05313 1.05714 1.06957 1.08424 1.09232 1.09324 1.10534 1.12144 1.12537 1.13233 1.14751 1.15512 1.18935 1.20594 1.23783 1.24854 1.26108 1.26693 1.27037 1.29272 1.30704 1.31163 1.32638 1.33235 1.33746 1.35180 1.35461 1.37662 1.38727 1.39246 1.41932 1.43250 1.44117 1.45311 1.46318 1.49158 1.51977 1.53422 1.55713 1.56160 1.57128 1.57950 1.60803 1.61997 1.62686 1.63204 1.65471 1.68109 1.68390 1.69953 1.71564 1.72309 1.76265 1.77334 1.81046 1.84736 1.87338 1.91384 1.96917 2.00310 2.01908 2.02452 2.03197 2.03956 2.04997 2.08409 2.15845 2.22513 2.24626 2.24985 2.27894 2.30703 2.31155 2.35674 2.37190 2.39865 2.40793 2.42652 2.54968 2.56304 2.56465 2.57004 2.59224 2.61306 2.62862 2.65006 2.68441 2.70551 2.71532 2.73895 2.74986 2.77485 2.80366 2.81575 2.83181 2.84958 2.87587 3.07462 3.08796 3.09065 3.10074 3.10511 3.10863 3.11708 3.11996 3.12674 3.13153 3.14395 3.16245 3.16962 3.17263 3.18536 3.19705 3.26657 3.28498 3.29486 3.29822 3.30171 3.30424 3.31848 3.31959 3.33622 3.35570 3.50798 3.66363 3.66757 3.67755 3.70228 3.70822 3.72743 3.74327 3.74922 3.86448 3.86877 3.87818 3.90144 3.90471 3.91272 3.92311 3.92814 3.93699 3.96249 4.96197 4.96748 4.99719 5.00094 5.00318 5.00656 5.04105 5.04955 5.15741 5.36053 5.37673 5.38182 5.39781 5.40475 5.43995 5.46387 5.48104 5.59057 5.63420 5.65413 5.65626 5.66290 5.67201 5.67716 5.69971 5.73452 5.76102 49.85390 49.85817 49.87977 49.89189 49.89719 49.90912 49.92855 49.93814 49.96391 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 -0.652856 0.328798 0.327906 0.473398 0.419122 0.322821 -0.748625 0.432439 -0.643750 0.525183 0.345615 0.486151 -0.736313 0.318044 -0.773754 0.457147 -0.744118 0.425926 -0.734625 0.425735 0.331443 -0.700285 0.312952 0.397107 -0.889396 0.500147 0.441599 0.352188 1.00000 0.9715 -2.2426 -1.5373 2.8872 -20.9180 -39.2035 -49.5578 11.2548 6.0120 3.0881 15.6418 -2.6437 -12.9981 11.2548 6.0120 3.0881 -122.1213 -17.4262 4.0818 27.2238 -72.1823 -32.1512 37.0425 15.4116 -15.4086 4.3667 -989.5225 -781.8952 -558.7488 130.0296 113.1211 105.9066 119.6106 34.6922 -42.7729 -289.6317 -293.1811 -171.1856 -19.0475 -14.6068 3.5727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-003 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF85 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7676485 RMSD=4.611e-09 Dipole=-0.7111613,-0.7374772,0.4906298 Quadrupole=6.8812655,-10.163236,3.2819705,-1.3120397,11.1000953,-2.4233204 PG=C01 [X(H19O9)] 0 -2.1054866676 1.8213776837 -3.4805904161 0 -2.1976934606 1.3178528364 -4.2999575572 0 -3.0123898603 1.9963837387 -3.1969124468 0 1.1962793619 1.319801562 0.3576780863 0 -1.5502818936 -0.9775854069 -0.7273375383 0 2.3417104046 -2.4045452708 1.5978452777 0 -0.6685503629 -1.5118719112 2.2153359634 0 -1.1351326223 -1.6478971333 1.3528686234 0 0.278269252 1.7542427596 0.3263528853 0 -0.192409272 1.5474746338 1.2168374477 0 -1.0748353905 -2.12305454 2.8426876491 0 -0.2208783793 1.2682536051 -0.4315262152 0 -1.8655171759 -1.7520796002 -0.2114707372 0 -2.8210864155 -1.6359062465 -0.139273882 0 2.5138264768 0.4570298682 0.2776814959 0 2.4202667239 -0.2879576238 0.9286438994 0 2.0730741778 -1.5641387789 1.9894481022 0 1.0938836766 -1.6154293771 2.0704202441 0 -0.9027257122 1.1750767708 2.5165807192 0 -0.8392961274 0.1896425324 2.540113367 0 -0.3981000576 1.4935096898 3.2762517292 0 1.7248267227 -0.4932697385 -2.2406852276 0 1.7916418055 -1.4562744602 -2.2359297703 0 2.1206531243 -0.2052972182 -1.392574545 0 -0.7678785943 0.3978654915 -1.5591594028 0 -1.2429713782 0.8917288697 -2.2672485431 0 0.0661510339 0.0427647403 -1.9497920214 0 3.3373927816 0.9150490384 0.4885284574 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1055,1.8214,-3.4806;-2.1977,1.3179,-4.3;-3.0124,1.9964,-3.1969;1.1963,1.3198,.3577;-1.5503,-.9776,-.7273;2.3417,-2.4045,1.5978;-.6685,-1.5119,2.2153;-1.1351,-1.6479,1.3529;.2783,1.7542,.3264;-.1924,1.5475,1.2168;-1.0748,-2.1231,2.8427;-.2209,1.2683,-.4315;-1.8655,-1.7521,-.2115;-2.8211,-1.6359,-.1393;2.5138,.457,.2777;2.4203,-.288,.9286;2.0731,-1.5641,1.9894;1.0939,-1.6154,2.0704;-.9027,1.1751,2.5166;-.8393,.1896,2.5401;-.3981,1.4935,3.2763;1.7248,-.4933,-2.2407;1.7916,-1.4563,-2.2359;2.1207,-.2053,-1.3926;-.7679,.3979,-1.5592;-1.243,.8917,-2.2672;.0662,.0428,-1.9498;3.3374,.915,.4885; 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/ CONF85 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 45 601.4685921875 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) -0.0243977738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966127 0.000000 0.966216 1.529981 0.000000 5.087784 5.763040 5.550295 0.000000 3.965205 4.295555 4.132923 3.741503 0.000000 7.964075 8.321449 8.427590 4.089106 4.752925 0.000000 6.754178 7.265994 6.862498 3.866117 3.118051 3.199973 0.000000 6.028249 6.471410 6.124164 3.902963 2.224618 3.566647 0.989976 0.000000 4.492173 5.265318 4.827056 1.016102 3.452064 4.813523 3.890017 3.824395 0.000000 5.079441 5.874429 5.256900 1.648771 3.464038 4.710137 3.253200 3.334311 1.028229 0.000000 7.523605 8.007374 7.563112 4.815235 3.779316 3.647143 0.965496 1.564919 4.816250 4.110334 0.000000 3.626912 4.344539 3.996257 1.622910 2.626521 4.916773 3.864633 3.538907 1.029424 1.672088 4.790688 0.000000 4.849157 5.123529 4.927388 4.374355 0.982514 4.626024 2.716582 1.729588 4.144800 3.965654 3.176584 3.446110 0.000000 4.860997 5.140486 4.751766 5.012225 1.547304 5.501169 3.192645 2.251460 4.616917 4.345445 3.489814 3.909046 0.965309 0.000000 6.109346 6.625271 6.706823 1.576929 4.425513 3.156116 4.214096 4.347603 2.585120 3.065093 5.110243 2.939332 4.929309 5.745914 0.000000 6.661313 7.158384 7.193899 2.099771 4.356962 2.221248 3.562911 3.830178 3.020180 3.205923 4.387127 3.353730 4.670274 5.516267 0.993736 0.000000 7.670946 8.130311 8.089351 3.427616 4.566583 0.965299 2.751411 3.271825 4.122968 3.925746 3.309039 4.375589 4.515736 5.337548 2.685057 1.695431 0.000000 7.270580 7.747279 7.592857 3.399934 3.902039 1.550194 1.771411 2.341890 3.880939 3.519533 2.357419 4.037817 3.739486 4.495571 3.086298 2.196617 0.983871 0.000000 6.150642 6.939922 6.145668 3.014569 3.946681 4.917737 2.713905 3.062257 2.554854 1.527273 3.318680 3.027364 4.115517 4.316862 4.147420 3.962864 4.078793 3.460120 0.000000 6.365114 7.064324 6.395320 3.191215 3.541773 4.211470 1.740628 2.207628 2.932177 2.003305 2.344269 3.221255 3.520601 3.799900 4.053828 3.667381 3.443963 2.686276 0.987754 0.000000 6.976932 7.788988 6.999232 3.330209 4.843817 5.051578 3.198594 3.756469 3.037657 2.070364 3.704792 3.718839 4.985115 5.227803 4.306394 4.077754 4.136639 3.653156 0.965995 1.560969 0.000000 4.643949 4.786119 5.436356 3.212177 3.640209 4.332186 5.159644 4.735627 3.705877 4.449145 6.027851 3.187756 4.311947 5.136816 2.804953 3.251221 4.377450 4.499218 5.684979 5.467827 6.236241 0.000000 5.242117 5.279279 5.993585 3.845498 3.697763 3.987433 5.086197 4.634890 4.377558 4.988043 5.869722 3.837859 4.190554 5.070059 3.240451 3.431422 4.236113 4.365415 6.063826 5.695741 6.624224 0.965332 0.000000 5.131031 5.424111 5.869511 2.498755 3.809821 3.718625 4.743818 4.496520 3.192004 3.902755 5.641488 2.928777 4.435887 5.295110 1.839298 2.341934 3.645105 3.877507 5.131057 4.937946 5.570278 0.979234 1.544163 0.000000 2.739978 3.225325 3.205515 2.895194 1.787721 5.243065 4.231286 3.577699 2.547419 3.059236 5.081881 1.525890 2.764659 3.219932 3.761260 4.101681 4.951069 4.548996 4.151373 4.105179 4.971758 2.733529 3.232182 2.955532 0.000000 1.755101 2.285822 2.283720 3.608799 2.441332 6.217260 5.118674 4.423412 3.128078 3.697640 5.935372 2.134554 3.406392 3.661648 4.558417 5.002470 5.928483 5.528300 4.804277 4.875101 5.639711 3.275172 3.837053 3.644515 0.985396 0.000000 3.197314 3.503444 3.853486 2.869221 2.269001 4.873728 4.506104 3.899870 2.855694 3.515473 5.381495 1.972141 3.158254 3.798954 3.335321 3.733180 4.703987 4.468551 4.708433 4.582647 5.443503 1.767246 2.303543 2.143130 0.987064 1.592269 0.000000 6.797078 7.330009 7.421017 2.182960 5.380498 3.638911 4.991932 5.226783 3.176285 3.659221 5.851487 3.692228 5.888450 6.695400 0.965660 1.575451 3.161903 3.733502 4.707358 4.709559 4.696799 3.468766 3.928765 2.504831 4.616683 5.345520 4.172207 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4104,-.4562,.3986;-4.9826,-.2325,-.3471;-4.5845,-1.3912,.5694;.3515,.9839,1.4641;-.9072,-1.1929,-1.3065;3.098,1.3552,-1.5425;2.1396,-1.6025,-.7854;1.2608,-1.6862,-1.2335;-.1825,.1783,1.7776;.4622,-.6214,1.8236;2.718,-2.2557,-1.1988;-.869,.0063,1.03;-.3343,-1.7255,-1.901;-.6894,-2.622,-1.858;1.09,2.1795,.7486;1.8567,1.7961,.246;3.0495,.9906,-.65;2.7479,.0611,-.7642;1.4173,-1.8132,1.8221;1.7881,-1.8106,.9066;2.1628,-1.6447,2.4128;-1.0662,2.4332,-1.0275;-.7175,2.4475,-1.9275;-.2779,2.4651,-.4473;-1.7642,-.0778,-.2028;-2.7222,-.2024,-.0085;-1.6511,.8254,-.5845;1.4456,2.8678,1.3251; 0.8129081 0.5094824 0.4443200 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.03D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 569 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775086722511 -688.791918953422 -0.016832230911 -688.791981949559 -0.000062996138 -688.791993993021 -0.000012043462 -688.792000526125 -0.000006533105 -688.792000576708 -0.000000050582 -688.792000615221 -0.000000038513 -688.792000615291 -0.000000000070 -688.792000615408 -0.000000000117 -688.792000615 9 6.862951598124e+02 -2.817316166996e+03 8.407724081920e+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. PT1365.100S Tue Aug 1 12:44:14 2023 -19.17566 -19.14156 -19.14091 -19.13839 -19.13479 -19.13262 -19.12938 -19.12892 -19.12799 -1.08057 -1.03247 -1.03210 -1.03102 -1.02293 -1.01885 -1.01124 -1.00895 -1.00340 -0.57740 -0.56988 -0.55127 -0.54781 -0.54688 -0.54133 -0.53894 -0.53685 -0.53491 -0.53123 -0.45177 -0.43731 -0.43123 -0.41707 -0.40935 -0.40727 -0.39558 -0.39143 -0.37883 -0.34464 -0.34120 -0.33893 -0.33700 -0.33257 -0.33042 -0.32854 -0.32610 -0.00201 0.02588 0.03631 0.04758 0.05792 0.06991 0.08185 0.09254 0.10137 0.10985 0.11817 0.12054 0.13001 0.13470 0.13883 0.14381 0.14636 0.15019 0.15965 0.16636 0.17147 0.17499 0.18286 0.18831 0.19379 0.20069 0.20372 0.21011 0.21098 0.21881 0.22935 0.23728 0.24060 0.24533 0.25941 0.26495 0.26646 0.27072 0.27788 0.28022 0.28181 0.28890 0.29106 0.29830 0.30388 0.31194 0.32466 0.33440 0.35301 0.36274 0.38872 0.41358 0.44071 0.44690 0.45836 0.46989 0.48050 0.48290 0.48786 0.49767 0.50602 0.51302 0.52132 0.52763 0.52962 0.53861 0.55119 0.55386 0.56336 0.56792 0.57820 0.58892 0.59285 0.60095 0.60260 0.62937 0.62989 0.64897 0.65681 0.67399 0.68649 0.69025 0.71110 0.71499 0.72325 0.73751 0.74626 0.74885 0.76545 0.78466 0.79968 0.81454 0.81713 0.82114 0.82573 0.83549 0.84351 0.85146 0.85606 0.86231 0.86856 0.87506 0.88280 0.88814 0.90112 0.90525 0.91067 0.91492 0.93234 0.93927 0.95105 0.95651 0.96040 0.96759 0.97468 0.98639 0.98942 1.00120 1.01183 1.01438 1.01958 1.02189 1.03053 1.03495 1.04410 1.05796 1.06553 1.06944 1.07978 1.08207 1.09556 1.09752 1.10249 1.11539 1.12211 1.13692 1.14222 1.14581 1.15166 1.15541 1.17527 1.17683 1.19006 1.19917 1.20748 1.21529 1.21926 1.22925 1.25622 1.26349 1.27220 1.29973 1.30567 1.31467 1.31918 1.33000 1.34537 1.34967 1.36104 1.37530 1.38645 1.39758 1.41407 1.42232 1.43854 1.44772 1.46233 1.47410 1.49052 1.50099 1.53596 1.53813 1.54196 1.55591 1.55770 1.56783 1.57758 1.58928 1.59873 1.62099 1.62256 1.64038 1.64778 1.66595 1.69282 1.69841 1.71900 1.72736 1.74341 1.76907 1.78827 1.80455 1.82310 1.84230 1.85617 1.87329 1.95512 1.96239 1.98868 2.02094 2.08158 2.15909 2.16789 2.18831 2.22931 2.24159 2.25020 2.25559 2.28012 2.30642 2.33264 2.44643 2.66725 2.69225 2.70268 2.71475 2.73171 2.74576 2.74970 2.76148 2.77381 2.79782 2.84559 2.84761 2.87504 2.88541 2.91409 2.94426 2.98649 2.99685 3.03027 3.08973 3.11387 3.12402 3.13086 3.13088 3.15825 3.17142 3.18092 3.19389 3.20971 3.23837 3.24271 3.25831 3.27253 3.28409 3.30239 3.30518 3.31580 3.33714 3.34529 3.35271 3.36172 3.36632 3.38794 3.39486 3.40582 3.42077 3.42781 3.43451 3.44144 3.45764 3.46821 3.47806 3.48046 3.50025 3.51362 3.51475 3.52992 3.54828 3.55253 3.57807 3.59181 3.59845 3.60201 3.62233 3.66425 3.78620 3.79808 3.80486 3.84320 3.85958 3.89252 3.93091 3.95558 3.97869 4.00355 4.01172 4.02246 4.02543 4.03310 4.03688 4.05494 4.08856 4.10932 4.13546 4.15205 4.17888 4.18329 4.19855 4.21227 4.22061 4.22596 4.23752 4.25820 4.30881 4.33606 4.33772 4.34632 4.36783 4.38128 4.39463 4.42211 4.45933 4.55756 4.62516 4.63128 4.64379 4.64682 4.64924 4.65210 4.70225 4.72324 4.75768 4.82295 4.84100 4.85337 4.85555 4.86584 4.86738 4.88313 4.90810 4.94476 5.04191 5.05541 5.06842 5.07605 5.08202 5.10126 5.11343 5.13634 5.14552 5.15158 5.15410 5.17335 5.21128 5.22006 5.22348 5.22956 5.26403 5.27597 5.28357 5.29248 5.29694 5.32161 5.32788 5.33249 5.35218 5.35609 5.36798 5.38019 5.39743 5.40200 5.41346 5.41972 5.42470 5.42593 5.43824 5.44551 5.45256 5.46443 5.47750 5.48253 5.51413 5.53521 5.55419 5.56048 5.57259 5.57878 5.58201 5.58302 5.58730 5.59294 5.60309 5.61005 5.62915 5.64303 5.67608 5.68359 5.70588 5.70938 5.71888 5.72164 5.73221 5.75894 5.76606 5.76968 5.81117 5.83516 5.88782 5.90990 5.91953 5.93536 5.96984 6.73559 6.78273 6.92666 6.92796 6.94005 6.96312 6.96692 6.98141 6.98476 6.99596 6.99946 7.00349 7.01303 7.01586 7.02488 7.03487 7.10342 7.12433 7.16465 14.36507 14.37646 14.38291 14.38430 14.38959 14.39138 14.39252 14.39591 14.40088 14.40275 14.40426 14.40773 14.40990 14.41442 14.42374 14.42658 14.43414 14.43958 14.45214 14.45564 14.46314 14.46787 14.48329 14.48955 14.50372 14.51314 14.54890 14.63917 14.66006 14.66569 14.66879 14.67464 14.67645 14.68202 14.70665 14.84628 14.89539 15.02542 15.03518 15.03886 15.04918 15.06020 15.06484 15.06579 15.06893 49.95934 49.98938 50.00399 50.00993 50.01435 50.04458 50.06160 50.07177 50.08847 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 -0.628144 0.305805 0.304411 0.589127 0.493587 0.297875 -0.780443 0.503529 -0.878451 0.638010 0.302280 0.642761 -0.808371 0.300199 -0.810090 0.523403 -0.810784 0.499749 -0.826983 0.507574 0.301966 -0.765157 0.287410 0.461102 -0.999066 0.527936 0.508559 0.312207 1.00000 0.8841 -2.1265 -1.3146 2.6518 -20.9036 -38.9256 -48.9208 10.7336 5.7482 3.0167 15.3464 -2.6756 -12.6708 10.7336 5.7482 3.0167 -118.5704 -16.7490 4.6410 26.4785 -69.0066 -30.4893 35.9714 14.6997 -14.4504 4.7140 -997.1067 -778.2354 -551.9252 123.7446 109.0984 102.4458 117.7133 33.8431 -42.2497 -288.9776 -293.0030 -169.7366 -19.1174 -13.8329 2.8913 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-003 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF85water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7920006 RMSD=4.502e-09 Dipole=-0.6748553,-0.64142,0.4707646 Quadrupole=6.5251014,-9.8415836,3.3164821,-1.2661546,10.7464064,-2.4727136 PG=C01 [X(H19O9)] 0 -2.1054866676 1.8213776837 -3.4805904161 0 -2.1976934606 1.3178528364 -4.2999575572 0 -3.0123898603 1.9963837387 -3.1969124468 0 1.1962793619 1.319801562 0.3576780863 0 -1.5502818936 -0.9775854069 -0.7273375383 0 2.3417104046 -2.4045452708 1.5978452777 0 -0.6685503629 -1.5118719112 2.2153359634 0 -1.1351326223 -1.6478971333 1.3528686234 0 0.278269252 1.7542427596 0.3263528853 0 -0.192409272 1.5474746338 1.2168374477 0 -1.0748353905 -2.12305454 2.8426876491 0 -0.2208783793 1.2682536051 -0.4315262152 0 -1.8655171759 -1.7520796002 -0.2114707372 0 -2.8210864155 -1.6359062465 -0.139273882 0 2.5138264768 0.4570298682 0.2776814959 0 2.4202667239 -0.2879576238 0.9286438994 0 2.0730741778 -1.5641387789 1.9894481022 0 1.0938836766 -1.6154293771 2.0704202441 0 -0.9027257122 1.1750767708 2.5165807192 0 -0.8392961274 0.1896425324 2.540113367 0 -0.3981000576 1.4935096898 3.2762517292 0 1.7248267227 -0.4932697385 -2.2406852276 0 1.7916418055 -1.4562744602 -2.2359297703 0 2.1206531243 -0.2052972182 -1.392574545 0 -0.7678785943 0.3978654915 -1.5591594028 0 -1.2429713782 0.8917288697 -2.2672485431 0 0.0661510339 0.0427647403 -1.9497920214 0 3.3373927816 0.9150490384 0.4885284574