Gaussian 16 GINC-CIBELES03 LAMSABHI Optimization basicity/ CONF153 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:-2.038,2.679,-1.4331;-1.7962,3.6103,-1.459;-1.2977,2.229,-1.8707;.9217,1.5658,-.8432;.9425,-2.5077,.8144;-.1532,-2.6148,2.8935;-1.9005,-.8589,.66;-2.8383,-1.0681,.7188;1.1339,1.8045,.1275;1.7554,1.0723,.5117;-1.4435,-1.5268,1.2094;.2041,1.7723,.5998;1.5774,-2.2326,.1199;2.1602,-2.9869,-.0175;-1.2046,1.7605,1.0358;-1.6192,2.1541,.2354;-.376,-2.7601,1.9673;-.7399,-3.6516,1.931;2.6932,.0307,1.0049;2.3318,-.8394,.7059;2.6448,.0103,1.9669;.3329,1.1656,-2.204;.9619,1.1906,-2.9334;.0723,.2094,-2.0819;-.3998,-1.3132,-1.6922;.3619,-1.691,-1.2167;-1.0504,-1.1661,-.9801;-1.4769,.8167,1.0002; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228864/Gau-21251.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228864/" 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/ CONF153 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 9 9 10 11 12 13 13 15 15 17 19 19 22 22 24 25 25 2 3 16 9 22 13 17 17 8 11 27 28 10 12 19 17 15 14 20 16 28 18 20 21 23 24 25 26 27 0.9625 0.9706 1.7986 1.0219 1.5358 0.9804 1.7696 0.9636 0.9626 0.9781 1.8727 1.7615 1.0344 1.0433 1.4858 1.7986 1.4747 0.963 1.6892 0.9836 0.9829 0.9636 0.9885 0.9635 0.9635 0.9986 1.6411 0.9742 0.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 4 4 10 5 5 14 12 12 16 5 5 5 6 6 11 10 10 20 4 4 23 24 24 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 16 16 11 27 28 27 28 28 10 12 12 14 20 20 16 28 28 6 11 18 11 18 18 20 21 21 23 24 24 26 27 27 104.1744 104.4099 96.0488 105.8147 117.3881 115.4143 99.6625 115.3862 102.4746 108.1921 103.7619 110.2138 105.8562 105.956 115.1623 99.1413 105.1667 103.7693 115.6178 94.0049 112.8794 116.03 105.2551 113.2284 106.6194 108.3395 105.3618 114.4401 103.9608 106.7276 104.522 103.016 102.9179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 9 1 13 22 7 7 9 13 9 7 9 1 13 22 7 7 4 5 10 11 12 16 20 24 27 28 4 5 10 11 12 16 20 24 27 28 22 17 19 17 15 15 19 25 25 15 22 17 19 17 15 15 19 25 25 15 2 1 7 10 2 4 1 10 1 10 2 1 7 10 2 4 1 10 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.4323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.7814 181.8351 173.1865 171.2767 166.4408 173.8189 174.8414 183.2992 176.3736 188.9226 179.605 177.736 188.4691 175.2551 183.9035 180.1881 175.122 165.2219 171.0357 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 2 2 3 3 8 8 11 11 27 27 8 8 8 27 27 27 28 28 28 8 8 11 11 28 28 4 4 10 10 4 4 12 12 10 10 12 12 14 14 14 20 20 20 5 5 14 14 4 4 23 23 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 22 22 22 22 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 22 22 22 22 17 17 17 17 17 17 19 19 19 19 25 25 25 25 12 28 12 28 12 16 12 16 12 16 5 6 18 5 6 18 5 6 18 24 26 24 26 24 26 16 28 16 28 20 21 20 21 23 24 23 24 6 11 18 6 11 18 10 21 10 21 26 27 26 27 -74.2409 179.9941 30.8058 -74.9591 -168.3703 -66.8052 64.742 166.3072 -41.2644 60.3008 148.3938 -91.9472 33.0288 27.5221 147.1811 -87.8429 -77.7815 41.8775 166.8535 118.0 -136.2586 -128.8264 -23.085 -11.4498 94.2916 -37.6116 68.2028 -152.0479 -46.2335 -44.4034 -157.9213 68.6734 -44.8446 -71.3944 45.6069 173.7764 -69.2222 86.1219 -154.1337 -38.14 -38.9989 80.7455 -163.2608 -87.7357 26.2172 154.5107 -91.5365 -45.0095 61.3426 76.2173 -177.4306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 620.9068468470 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= 1.69D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 32 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00145 0.00206 0.00242 0.00290 0.00320 0.00547 0.00624 0.00779 0.00817 0.01136 0.01313 0.01335 0.01746 0.01802 0.02071 0.02183 0.02406 0.02682 0.03001 0.03088 0.03498 0.03682 0.03988 0.04129 0.04282 0.04333 0.04685 0.04885 0.05095 0.05401 0.05474 0.05851 0.06112 0.06295 0.06430 0.06621 0.06877 0.07015 0.07390 0.07504 0.07933 0.08141 0.08614 0.08913 0.09429 0.09781 0.10114 0.10211 0.10628 0.11180 0.11616 0.11916 0.12263 0.13423 0.14301 0.17609 0.29829 0.40569 0.41187 0.43166 0.46265 0.48802 0.49169 0.50042 0.50539 0.51729 0.52010 0.53556 0.54483 0.54698 0.54718 0.54731 0.54859 0.54892 0.55915 0.56340 0.85833 -1.85259396e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 1.82397 1.84849 3.43160 1.91449 3.01190 1.85566 3.39040 1.82675 1.82415 1.85415 3.50690 3.34825 1.94114 1.95873 2.88556 3.40249 2.85968 1.82451 3.27014 1.85933 1.86011 1.82671 1.86711 1.82527 1.82397 1.88102 3.19881 1.84882 1.84938 1.83518 1.93772 1.67487 1.85338 2.15460 2.01502 1.79179 1.97876 1.66076 1.88550 1.81603 1.91805 1.85277 1.85755 2.01846 1.71899 1.87370 1.82152 1.98852 1.62064 2.02009 1.99083 1.83988 2.00674 1.88116 1.93998 1.84940 2.07445 1.77448 1.87212 1.89371 1.85539 1.79708 3.01787 2.95979 3.16491 2.98395 2.96968 2.88975 3.02910 3.03018 3.25131 3.09966 3.35923 3.17256 3.09124 3.22867 3.07879 3.21903 3.17228 3.02862 2.90068 3.03599 -1.36787 3.03404 0.49538 -1.38589 -2.99047 -1.20592 1.11766 2.90221 -0.72234 1.06221 2.58157 -1.67334 0.50546 0.29890 2.32716 -1.77722 -1.41611 0.61215 2.79096 1.97957 -2.37277 -2.24092 -0.31006 -0.24393 1.68692 -0.63253 1.22827 -2.63050 -0.76970 -0.94476 -2.97487 1.02496 -1.00516 -1.24841 0.80988 3.05081 -1.17408 1.69033 -2.56362 -0.49507 -0.50146 1.52777 -2.68687 -1.47093 0.59696 2.73366 -1.48163 -0.76006 1.13600 1.42863 -2.95850 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00007 0.00001 -0.00000 0.00003 -0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00010 -0.00002 -0.00012 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00005 -0.00038 0.00003 -0.00009 0.00005 -0.00023 0.00019 0.00002 -0.00040 -0.00002 0.00001 0.00001 0.00008 0.00003 -0.00000 0.00007 -0.00060 -0.00000 -0.00001 0.00012 0.00003 -0.00033 0.00013 0.00007 -0.00033 -0.00008 -0.00002 0.00025 -0.00035 -0.00001 0.00005 -0.00001 0.00008 0.00016 -0.00009 -0.00011 -0.00006 -0.00026 0.00013 0.00019 -0.00007 -0.00003 0.00004 0.00018 0.00011 -0.00013 0.00036 0.00037 -0.00002 0.00024 -0.00008 0.00006 0.00014 -0.00045 0.00004 0.00025 -0.00004 0.00022 0.00043 -0.00021 -0.00006 -0.00019 0.00005 0.00038 -0.00006 -0.00003 0.00002 0.00018 -0.00028 -0.00004 0.00004 0.00017 -0.00015 -0.00004 -0.00013 -0.00001 -0.00022 -0.00035 -0.00008 -0.00022 -0.00009 -0.00023 -0.00038 -0.00059 -0.00072 -0.00045 -0.00066 -0.00080 -0.00075 -0.00096 -0.00110 0.00004 0.00032 0.00020 0.00047 0.00022 0.00049 0.00003 -0.00009 0.00044 0.00032 0.00010 0.00006 -0.00009 -0.00012 -0.00056 -0.00011 -0.00050 -0.00005 -0.00001 -0.00016 0.00002 -0.00021 -0.00036 -0.00018 0.00024 0.00042 0.00022 0.00040 -0.00033 -0.00024 0.00027 0.00036 -0.00001 0.00002 -0.00008 -0.00001 0.00017 0.00002 -0.00030 0.00000 0.00000 0.00000 -0.00014 -0.00001 -0.00005 -0.00011 0.00011 0.00002 0.00025 -0.00001 -0.00031 0.00001 -0.00000 0.00000 0.00002 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0.00001 -0.00001 0.00001 -0.00009 -0.00038 -0.00003 -0.00020 0.00015 -0.00021 0.00044 0.00001 -0.00071 -0.00001 0.00001 0.00001 0.00010 0.00001 -0.00000 0.00011 -0.00080 0.00001 -0.00001 0.00008 -0.00004 -0.00039 0.00005 0.00011 -0.00054 -0.00028 0.00014 0.00058 -0.00040 -0.00009 0.00021 0.00000 0.00011 0.00028 0.00008 -0.00005 -0.00009 -0.00036 0.00019 0.00025 0.00001 -0.00007 -0.00001 0.00028 0.00009 -0.00008 0.00031 0.00028 -0.00005 -0.00003 -0.00008 0.00004 0.00020 -0.00043 0.00010 0.00030 -0.00008 0.00014 0.00019 -0.00000 -0.00024 -0.00051 -0.00005 0.00054 -0.00014 0.00007 -0.00010 0.00015 0.00000 -0.00015 0.00006 0.00003 0.00024 0.00025 0.00016 0.00018 -0.00051 -0.00051 -0.00030 -0.00031 -0.00022 -0.00022 -0.00032 -0.00059 -0.00075 -0.00026 -0.00052 -0.00068 -0.00086 -0.00113 -0.00128 0.00031 0.00029 0.00024 0.00023 0.00046 0.00045 0.00009 -0.00001 0.00059 0.00049 0.00004 -0.00013 -0.00018 -0.00035 -0.00055 -0.00025 -0.00064 -0.00034 0.00003 -0.00002 0.00017 -0.00031 -0.00035 -0.00016 0.00036 0.00063 0.00013 0.00040 -0.00035 -0.00036 0.00019 0.00018 1.82396 1.84847 3.43142 1.91445 3.01194 1.85570 3.39007 1.82676 1.82414 1.85415 3.50681 3.34787 1.94111 1.95853 2.88571 3.40228 2.86012 1.82451 3.26943 1.85932 1.86012 1.82672 1.86721 1.82528 1.82397 1.88113 3.19801 1.84883 1.84937 1.83526 1.93768 1.67448 1.85343 2.15471 2.01448 1.79151 1.97890 1.66134 1.88510 1.81594 1.91826 1.85278 1.85766 2.01874 1.71907 1.87365 1.82143 1.98816 1.62083 2.02034 1.99084 1.83981 2.00672 1.88144 1.94007 1.84932 2.07476 1.77475 1.87207 1.89367 1.85531 1.79712 3.01807 2.95936 3.16501 2.98424 2.96960 2.88989 3.02929 3.03017 3.25107 3.09914 3.35918 3.17310 3.09110 3.22873 3.07868 3.21918 3.17228 3.02847 2.90075 3.03602 -1.36763 3.03429 0.49554 -1.38571 -2.99097 -1.20643 1.11736 2.90191 -0.72256 1.06198 2.58125 -1.67394 0.50471 0.29864 2.32664 -1.77790 -1.41697 0.61102 2.78967 1.97987 -2.37247 -2.24067 -0.30984 -0.24347 1.68737 -0.63244 1.22826 -2.62992 -0.76921 -0.94472 -2.97500 1.02477 -1.00551 -1.24896 0.80963 3.05017 -1.17442 1.69036 -2.56364 -0.49490 -0.50177 1.52741 -2.68703 -1.47057 0.59759 2.73379 -1.48123 -0.76041 1.13564 1.42882 -2.95832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.001463 0.000516 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.543257e-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 9 9 10 11 12 13 13 15 15 17 19 19 22 22 24 25 25 2 3 16 9 22 13 17 17 8 11 27 28 10 12 19 17 15 14 20 16 28 18 20 21 23 24 25 26 27 0.9652 0.9782 1.8159 1.0131 1.5938 0.982 1.7941 0.9667 0.9653 0.9812 1.8558 1.7718 1.0272 1.0365 1.527 1.8005 1.5133 0.9655 1.7305 0.9839 0.9843 0.9667 0.988 0.9659 0.9652 0.9954 1.6927 0.9784 0.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 4 4 10 5 5 14 12 12 16 5 5 5 6 6 11 10 10 20 4 4 23 24 24 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 16 16 11 27 28 27 28 28 10 12 12 14 20 20 16 28 28 6 11 18 11 18 18 20 21 21 23 24 24 26 27 27 105.1483 111.0231 95.9628 106.1911 123.4496 115.452 102.6621 113.3744 95.1546 108.0315 104.0508 109.8962 106.1561 106.4296 115.6491 98.4907 107.3548 104.3656 113.9337 92.8556 115.7427 114.0663 105.4175 114.9776 107.7823 111.1527 105.9625 118.8573 101.6701 107.2645 108.5014 106.3062 102.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 9 1 13 22 7 7 9 13 9 7 9 1 13 22 7 4 5 10 11 12 16 20 24 27 28 4 5 10 11 12 16 20 24 27 22 17 19 17 15 15 19 25 25 15 22 17 19 17 15 15 19 25 25 2 1 7 10 2 4 1 10 1 10 2 1 7 10 2 4 1 10 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5834 181.3362 170.9676 170.1501 165.5705 173.5546 173.6164 186.2865 177.5972 192.4694 181.7744 177.1149 184.9889 176.4014 184.4369 181.7583 173.5274 166.1969 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 2 2 3 3 8 8 11 11 27 27 8 8 8 27 27 27 28 28 28 8 8 11 11 28 28 4 4 10 10 4 4 12 12 10 10 12 12 14 14 14 20 20 20 5 5 14 14 4 4 23 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 22 22 22 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 22 22 22 22 17 17 17 17 17 17 19 19 19 19 25 25 25 12 28 12 28 12 16 12 16 12 16 5 6 18 5 6 18 5 6 18 24 26 24 26 24 26 16 28 16 28 20 21 20 21 23 24 23 24 6 11 18 6 11 18 10 21 10 21 26 27 26 -78.3732 173.8376 28.3833 -79.4059 -171.3411 -69.0939 64.0374 166.2846 -41.3872 60.8599 147.9133 -95.8756 28.9606 17.1256 133.3367 -101.8271 -81.1373 35.0738 159.91 113.4207 -135.9495 -128.395 -17.7653 -13.9762 96.6536 -36.2412 70.3749 -150.7167 -44.1006 -54.1305 -170.4475 58.7256 -57.5913 -71.5289 46.4026 174.7985 -67.27 96.849 -146.8847 -28.3656 -28.7318 87.5346 -153.9463 -84.2783 34.2035 156.6273 -84.891 -43.5484 65.088 81.8542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264574488 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:-2.038,2.679,-1.4331;-1.7962,3.6103,-1.459;-1.2977,2.229,-1.8707;.9217,1.5658,-.8432;.9425,-2.5077,.8144;-.1532,-2.6148,2.8935;-1.9005,-.8589,.66;-2.8383,-1.0681,.7188;1.1338,1.8045,.1275;1.7554,1.0723,.5117;-1.4435,-1.5268,1.2094;.2041,1.7723,.5998;1.5774,-2.2326,.1199;2.1602,-2.9869,-.0175;-1.2046,1.7605,1.0358;-1.6192,2.1541,.2354;-.376,-2.7601,1.9673;-.7399,-3.6516,1.931;2.6932,.0307,1.0049;2.3318,-.8394,.7059;2.6448,.0103,1.9669;.3329,1.1656,-2.204;.9619,1.1906,-2.9334;.0723,.2094,-2.0819;-.3998,-1.3132,-1.6922;.3619,-1.691,-1.2166;-1.0504,-1.1661,-.9802;-1.4769,.8168,1.0002; 0.000000 0.962497 0.000000 0.970608 1.525125 0.000000 3.216733 3.456377 2.534102 0.000000 6.390328 7.078023 5.887654 4.397876 0.000000 7.091948 7.771418 6.889815 5.709242 2.352558 0.000000 4.113015 4.947208 4.037708 4.012954 3.290076 3.335319 0.000000 4.394479 5.264553 4.466460 4.849191 4.046677 3.785666 0.962627 0.000000 3.641567 3.789911 3.175805 1.021879 4.370695 5.369975 4.072375 4.937480 0.000000 4.555586 4.789450 4.041678 1.665582 3.683572 4.786454 4.137248 5.072042 1.034372 0.000000 5.002473 5.799493 4.859434 4.401302 2.609792 2.384268 0.978101 1.548072 4.348590 4.180277 0.000000 3.159431 3.408564 2.927071 1.624792 4.348530 4.963387 3.369941 4.163929 1.043300 1.704158 3.737695 0.000000 6.293384 6.929172 5.668733 3.973061 0.980356 3.291454 3.778108 4.605708 4.061351 3.332792 3.287972 4.260935 0.000000 7.192410 7.826459 6.526606 4.789808 1.550638 3.736846 4.634216 5.404451 4.902165 4.113490 4.077189 5.182395 0.963049 0.000000 2.762889 3.161604 2.945505 2.844283 4.782920 4.868201 2.736194 3.281790 2.509050 3.083806 3.300504 1.474720 4.952079 5.913434 0.000000 1.798562 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3.87353 3.89165 3.89529 3.90304 3.91277 3.92604 3.93485 3.94832 3.95453 3.96216 4.94776 4.99683 5.00770 5.01074 5.02118 5.03088 5.03456 5.05240 5.16688 5.35564 5.38623 5.39339 5.40871 5.44578 5.46571 5.47971 5.49763 5.60603 5.65129 5.66188 5.66483 5.67016 5.69076 5.69135 5.72068 5.75038 5.80848 49.85643 49.87176 49.87906 49.90666 49.90876 49.92758 49.93377 49.94946 49.97636 1-A. -9.6566 -1.0988 -1.1768 9.7899 -9.9438 -45.6662 -59.0686 17.7587 7.9983 7.3025 28.2824 -7.4400 -20.8424 17.7587 7.9983 7.3025 -109.1143 -60.2360 -11.6004 -39.2099 -5.2939 -13.6651 -27.6547 27.9199 11.2925 3.0048 -770.7710 -702.8951 -594.5592 216.2751 -33.9505 114.8795 44.1105 82.3180 18.9549 -302.6341 -269.2825 -194.0677 66.3749 30.2010 13.3037 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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2.520020 3.834811 3.867450 2.281412 3.476856 3.042626 3.815797 3.401095 3.451515 3.519915 4.080951 4.384358 3.784659 4.959454 3.058909 3.757471 2.180222 0.978649 1.531191 0.000000 3.141953 3.838925 3.248350 3.195703 4.057459 3.950365 1.771818 2.353972 2.993290 3.348285 2.341253 2.036557 4.355128 5.309346 0.984330 1.554856 3.781133 4.575871 4.332125 4.192163 4.543173 3.736602 4.694779 3.484341 3.436923 3.676575 2.678442 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -3.79917944e+00 -4.32307414e-01 -4.62992777e-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 -0.002308060 -0.000834454 0.001249964 -0.000161579 0.003748206 -0.000351122 0.003783059 -0.002812169 -0.001807648 0.000550208 0.000393375 0.001400250 -0.001764804 -0.000503425 0.001317369 0.000951742 0.000761667 0.002972235 0.001194303 0.001507090 -0.001910511 -0.002916941 -0.000253297 0.000264057 0.000064350 0.000762378 0.000163580 -0.001302406 0.002112219 -0.001212552 0.001463963 -0.001952236 0.001034502 0.002466321 -0.000001421 -0.000750557 -0.000314945 0.001086156 -0.002138124 0.001794242 -0.001839522 -0.000689268 -0.001650348 0.000974193 0.002085949 -0.000553396 0.000565933 -0.000485579 0.000126758 0.001877445 -0.001603350 -0.001426519 -0.002898886 -0.000415104 0.001893615 0.000331652 -0.000127225 -0.000533546 -0.001536353 -0.000810112 0.000822213 0.000028980 0.003011392 -0.002257192 0.001502544 -0.000835877 0.000950543 0.000407479 -0.001881019 0.000136026 0.000168986 -0.000524027 -0.000859836 -0.000758798 -0.002441197 0.002698028 -0.001730053 0.001850396 -0.002328518 0.000575857 0.002474432 -0.000517282 -0.001683548 0.000159147 0.003783059 0.001570812 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.769849062212 -688.769859165610 -0.000010103397 -688.769859183602 -0.000000017992 -688.769859274589 -0.000000090988 -688.769859276686 -0.000000002096 -688.769859276737 -0.000000000052 -688.769859276754 -0.000000000016 -688.769859277 7 6.863577560213e+02 -2.849171249367e+03 8.564995945303e+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) PT16959.400S Tue Aug 1 12:29:49 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 -0.666564 0.308215 0.370144 0.473682 0.426642 0.329038 -0.743638 0.338323 -0.700365 0.556325 0.432768 0.463925 -0.740693 0.345916 -0.702545 0.375269 -0.640000 0.328302 -0.748035 0.445668 0.328099 -0.779609 0.354585 0.434391 -0.642666 0.338209 0.327720 0.386893 1.00000 -19.17512 -19.15171 -19.13866 -19.13800 -19.13752 -19.13535 -19.12813 -19.12693 -19.11982 -1.08023 -1.04244 -1.03132 -1.02887 -1.02466 -1.01843 -1.01707 -1.00551 -1.00197 -0.58042 -0.56735 -0.55330 -0.55022 -0.54764 -0.54632 -0.54170 -0.53650 -0.53171 -0.52540 -0.44680 -0.44421 -0.42972 -0.41982 -0.41253 -0.40553 -0.39760 -0.39306 -0.37779 -0.34468 -0.34261 -0.33918 -0.33501 -0.33394 -0.33194 -0.32440 -0.32141 -0.00103 0.02766 0.04082 0.05585 0.06273 0.06833 0.09224 0.09783 0.10340 0.11356 0.11701 0.12609 0.13013 0.13801 0.13948 0.14590 0.15789 0.16120 0.16626 0.17303 0.17694 0.17913 0.18341 0.19725 0.20428 0.20828 0.21825 0.22430 0.22730 0.23215 0.23707 0.24488 0.25225 0.25820 0.26123 0.26559 0.26867 0.27261 0.27578 0.28357 0.28860 0.29548 0.29905 0.30301 0.31048 0.32463 0.33860 0.36111 0.40185 0.42371 0.43678 0.44861 0.45186 0.46533 0.49243 0.49454 0.49959 0.51320 0.52705 0.53371 0.53891 0.54748 0.55553 0.56919 0.58040 0.58703 0.59786 0.61090 0.62396 0.62633 0.64479 0.64944 0.68061 0.68481 0.92419 0.93252 0.93894 0.95043 0.95589 0.96483 0.97743 0.98603 0.99368 1.00655 1.01753 1.02612 1.03608 1.04556 1.05386 1.05733 1.06060 1.06655 1.07635 1.08633 1.08992 1.09837 1.11040 1.11375 1.13896 1.14469 1.15705 1.18405 1.20486 1.23728 1.24782 1.25559 1.26892 1.28915 1.29459 1.30412 1.31643 1.32346 1.33143 1.33897 1.34951 1.35207 1.36389 1.39922 1.42091 1.44574 1.45443 1.47989 1.48746 1.50971 1.53221 1.54043 1.55303 1.55829 1.56822 1.58210 1.59494 1.60911 1.61933 1.62237 1.64058 1.66459 1.68340 1.70043 1.71762 1.73569 1.74615 1.75922 1.80119 1.80423 1.84148 1.87901 1.88722 1.96881 2.00745 2.02284 2.03029 2.03593 2.04464 2.09310 2.19747 2.21120 2.22975 2.24237 2.26252 2.28512 2.30213 2.30928 2.34995 2.36132 2.38033 2.42507 2.45733 2.55058 2.56111 2.56833 2.58275 2.58657 2.60047 2.62482 2.67189 2.68151 2.70342 2.71543 2.73705 2.74115 2.77975 2.79221 2.81098 2.84847 2.87776 2.91477 3.07336 3.08982 3.09171 3.09982 3.10429 3.11487 3.11786 3.12266 3.13268 3.13819 3.14917 3.15212 3.16379 3.17251 3.18778 3.19623 3.27179 3.28385 3.29049 3.29804 3.30516 3.31485 3.33211 3.33873 3.35782 3.37884 3.51527 3.66773 3.67251 3.67393 3.69902 3.71024 3.71313 3.73758 3.75756 3.85829 3.88404 3.89125 3.89791 3.90088 3.91648 3.92700 3.93903 3.95110 3.95549 4.94704 4.99600 5.00208 5.00877 5.01733 5.02528 5.03881 5.04808 5.14520 5.35698 5.37554 5.39146 5.41537 5.44046 5.45420 5.46699 5.49619 5.59877 5.63985 5.65119 5.65508 5.65929 5.67964 5.68377 5.69685 5.72809 5.76129 49.84906 49.86846 49.87486 49.90214 49.90630 49.91981 49.92956 49.94623 49.96886 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 -0.702962 0.315650 0.387937 0.448764 0.419131 0.325257 -0.762029 0.344759 -0.647110 0.548235 0.432808 0.465313 -0.736143 0.345835 -0.731214 0.379569 -0.642271 0.334619 -0.752736 0.441695 0.332292 -0.754169 0.362052 0.412821 -0.667906 0.347923 0.343498 0.408382 1.00000 -3.62125466e+00 -7.48370488e-02 -6.35092599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2043 -0.1902 -1.6142 9.3467 -6.3998 -44.4792 -59.0346 16.9148 8.1130 5.4091 30.2381 -7.8414 -22.3967 16.9148 8.1130 5.4091 -101.1441 -54.1114 -12.0794 -39.6521 -3.2019 -14.6400 -26.8669 29.0221 9.5474 6.4093 -719.6283 -718.1491 -571.2971 195.7343 -30.1954 111.6705 21.1525 76.1430 9.7458 -294.0985 -257.4027 -192.7292 75.4971 37.4045 9.0156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7698593 1.693E-9 2.421E-5 -10.6817312,10.9610838,-0.2793526,0.6989174,-3.1212976,-22.1730599 C01 [X(H19O9)] 1.0211828 -2.7696462 2.1928689 -0.000001566 0.000025171 0.000011285 -0.000005169 -0.000001243 0.000010882 -0.000000950 -0.000007870 0.000017577 0.000000287 -0.000017445 0.000051336 -0.000025327 -0.000009562 0.000018458 0.000017681 -0.000009437 -0.000002569 0.000023214 0.000002201 -0.000019804 0.000001535 0.000022018 0.000021656 -0.000055986 -0.000026033 0.000064861 0.000002338 0.000024563 -0.000038338 0.000000092 -0.000007176 -0.000007335 0.000087149 0.000026187 -0.000058845 0.000037147 0.000032172 -0.000001000 -0.000016564 -0.000007143 -0.000012770 0.000013422 -0.000012459 -0.000000164 -0.000009602 -0.000015051 0.000007724 0.000006203 -0.000003196 -0.000040574 -0.000007732 0.000002242 0.000012785 0.000007762 0.000016182 -0.000008631 -0.000017376 -0.000054124 -0.000015211 0.000005366 -0.000009518 -0.000008293 0.000001380 0.000046351 -0.000018377 -0.000011610 -0.000012684 -0.000002839 0.000001296 -0.000049661 0.000011791 -0.000038111 0.000019712 0.000001315 0.000013724 0.000011575 -0.000000398 0.000011788 -0.000010391 -0.000001934 -0.000040394 0.000024618 0.000007409 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.978,2.6778,-1.4592;-1.8558,3.6338,-1.5105;-1.1762,2.2953,-1.8686;.9655,1.6635,-.8085;.8949,-2.5593,.8342;-.1407,-2.4098,2.9473;-1.9824,-.9911,.6114;-2.9232,-1.191,.6928;1.1371,1.8186,.1778;1.7679,1.0794,.5109;-1.515,-1.6362,1.1842;.204,1.7098,.6158;1.5239,-2.3051,.1242;2.0821,-3.0777,-.0296;-1.2548,1.6333,1.011;-1.6431,2.0672,.2179;-.3933,-2.7304,2.0711;-.7243,-3.6277,2.2112;2.7427,-.0181,.9313;2.3444,-.8872,.6819;2.8496,-.0405,1.891;.3513,1.3059,-2.2351;.9168,1.3684,-3.0147;.115,.3461,-2.1177;-.354,-1.2177,-1.6703;.3815,-1.6332,-1.1769;-1.0455,-1.1119,-.9859;-1.5309,.6916,.9339; Gaussian 16 GINC-CIBELES03 LAMSABHI Optimization basicity/ CONF153 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.978,2.6778,-1.4592;-1.8558,3.6338,-1.5105;-1.1762,2.2953,-1.8686;.9655,1.6635,-.8085;.8949,-2.5593,.8342;-.1407,-2.4098,2.9473;-1.9824,-.9911,.6114;-2.9232,-1.191,.6928;1.1371,1.8186,.1778;1.7679,1.0794,.5109;-1.515,-1.6362,1.1842;.204,1.7098,.6158;1.5239,-2.3051,.1242;2.0821,-3.0777,-.0296;-1.2548,1.6333,1.011;-1.6431,2.0672,.2179;-.3933,-2.7304,2.0711;-.7243,-3.6277,2.2112;2.7427,-.0181,.9313;2.3444,-.8872,.6819;2.8496,-.0405,1.891;.3513,1.3059,-2.2351;.9168,1.3684,-3.0147;.115,.3461,-2.1177;-.354,-1.2177,-1.6703;.3815,-1.6332,-1.1769;-1.0455,-1.1119,-.9859;-1.5309,.6916,.9339; Optimization basicity/ CONF153 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/CONF153/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 9 9 10 11 12 13 13 15 15 17 19 19 22 22 24 25 25 2 3 16 9 22 13 17 17 8 11 27 28 10 12 19 17 15 14 20 16 28 18 20 21 23 24 25 26 27 0.9652 0.9782 1.8159 1.0131 1.5938 0.982 1.7941 0.9667 0.9653 0.9812 1.8558 1.7718 1.0272 1.0365 1.527 1.8005 1.5133 0.9655 1.7305 0.9839 0.9843 0.9667 0.988 0.9659 0.9652 0.9954 1.6927 0.9784 0.9786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 27 4 4 10 5 5 14 12 12 16 5 5 5 6 6 11 10 10 20 4 4 23 24 24 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 16 16 11 27 28 27 28 28 10 12 12 14 20 20 16 28 28 6 11 18 11 18 18 20 21 21 23 24 24 26 27 27 105.1483 111.0231 95.9628 106.1911 123.4496 115.452 102.6621 113.3744 95.1546 108.0315 104.0508 109.8962 106.1561 106.4296 115.6491 98.4907 107.3548 104.3656 113.9337 92.8556 115.7427 114.0663 105.4175 114.9776 107.7823 111.1527 105.9625 118.8573 101.6701 107.2645 108.5014 106.3062 102.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 9 1 13 22 7 7 9 13 9 7 9 1 13 22 7 7 4 5 10 11 12 16 20 24 27 28 4 5 10 11 12 16 20 24 27 28 22 17 19 17 15 15 19 25 25 15 22 17 19 17 15 15 19 25 25 15 2 1 7 10 2 4 1 10 1 10 2 1 7 10 2 4 1 10 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5834 181.3362 170.9676 170.1501 165.5705 173.5546 173.6164 186.2865 177.5972 192.4694 181.7744 177.1149 184.9889 176.4014 184.4369 181.7583 173.5274 166.1969 173.9496 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 2 2 3 3 8 8 11 11 27 27 8 8 8 27 27 27 28 28 28 8 8 11 11 28 28 4 4 10 10 4 4 12 12 10 10 12 12 14 14 14 20 20 20 5 5 14 14 4 4 23 23 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 22 22 22 22 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 22 22 22 22 17 17 17 17 17 17 19 19 19 19 25 25 25 25 12 28 12 28 12 16 12 16 12 16 5 6 18 5 6 18 5 6 18 24 26 24 26 24 26 16 28 16 28 20 21 20 21 23 24 23 24 6 11 18 6 11 18 10 21 10 21 26 27 26 27 -78.3732 173.8376 28.3833 -79.4059 -171.3411 -69.0939 64.0374 166.2846 -41.3872 60.8599 147.9133 -95.8756 28.9606 17.1256 133.3367 -101.8271 -81.1373 35.0738 159.91 113.4207 -135.9495 -128.395 -17.7653 -13.9762 96.6536 -36.2412 70.3749 -150.7167 -44.1006 -54.1305 -170.4475 58.7256 -57.5913 -71.5289 46.4026 174.7985 -67.27 96.849 -146.8847 -28.3656 -28.7318 87.5346 -153.9463 -84.2783 34.2035 156.6273 -84.891 -43.5484 65.088 81.8542 -169.5093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00097 0.00119 0.00154 0.00209 0.00261 0.00277 0.00302 0.00369 0.00392 0.00395 0.00489 0.00542 0.00679 0.00695 0.00786 0.00830 0.00854 0.00875 0.00926 0.00960 0.01065 0.01111 0.01175 0.01185 0.01268 0.01360 0.01502 0.01556 0.01602 0.01680 0.01719 0.01789 0.01897 0.01973 0.02046 0.02189 0.02277 0.02574 0.02777 0.03004 0.03122 0.03272 0.03466 0.03588 0.04274 0.04733 0.05121 0.05495 0.05655 0.06436 0.06618 0.07072 0.07152 0.07865 0.08925 0.11466 0.22734 0.30308 0.34985 0.37524 0.39403 0.40959 0.43517 0.44812 0.45033 0.45966 0.46455 0.47007 0.47871 0.52136 0.52192 0.52428 0.52451 0.52650 0.52689 0.52723 0.53696 Angle between quadratic step and forces= 62.03 degrees. 1 2 3 0.00131257 0.00000148 0.00000000 0.00000122 0.00000058 0.00000058 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 1.82397 1.84849 3.43160 1.91449 3.01190 1.85566 3.39040 1.82675 1.82415 1.85415 3.50690 3.34825 1.94114 1.95873 2.88556 3.40249 2.85968 1.82451 3.27014 1.85933 1.86011 1.82671 1.86711 1.82527 1.82397 1.88102 3.19881 1.84882 1.84938 1.83518 1.93772 1.67487 1.85338 2.15460 2.01502 1.79179 1.97876 1.66076 1.88550 1.81603 1.91805 1.85277 1.85755 2.01846 1.71899 1.87370 1.82152 1.98852 1.62064 2.02009 1.99083 1.83988 2.00674 1.88116 1.93998 1.84940 2.07445 1.77448 1.87212 1.89371 1.85539 1.79708 3.01787 2.95979 3.16491 2.98395 2.96968 2.88975 3.02910 3.03018 3.25131 3.09966 3.35923 3.17256 3.09124 3.22867 3.07879 3.21903 3.17228 3.02862 2.90068 3.03599 -1.36787 3.03404 0.49538 -1.38589 -2.99047 -1.20592 1.11766 2.90221 -0.72234 1.06221 2.58157 -1.67334 0.50546 0.29890 2.32716 -1.77722 -1.41611 0.61215 2.79096 1.97957 -2.37277 -2.24092 -0.31006 -0.24393 1.68692 -0.63253 1.22827 -2.63050 -0.76970 -0.94476 -2.97487 1.02496 -1.00516 -1.24841 0.80988 3.05081 -1.17408 1.69033 -2.56362 -0.49507 -0.50146 1.52777 -2.68687 -1.47093 0.59696 2.73366 -1.48163 -0.76006 1.13600 1.42863 -2.95850 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00007 0.00001 -0.00000 0.00003 -0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00021 -0.00008 0.00036 0.00013 -0.00157 0.00002 0.00000 0.00001 -0.00087 -0.00024 0.00010 -0.00072 -0.00053 -0.00016 0.00196 -0.00001 -0.00198 -0.00005 -0.00002 0.00001 0.00019 -0.00001 -0.00000 0.00022 -0.00136 0.00005 -0.00003 0.00005 0.00048 -0.00053 -0.00004 0.00223 -0.00323 -0.00124 0.00046 0.00218 -0.00041 -0.00017 0.00050 0.00001 0.00104 0.00177 0.00025 -0.00015 -0.00025 -0.00267 0.00089 0.00205 0.00033 -0.00013 -0.00045 0.00079 0.00019 0.00005 0.00029 -0.00004 -0.00020 -0.00088 -0.00034 0.00012 0.00032 -0.00018 0.00023 0.00013 -0.00019 -0.00014 -0.00037 0.00065 -0.00130 -0.00128 -0.00018 0.00097 -0.00039 0.00045 -0.00023 0.00035 0.00016 0.00011 -0.00018 -0.00058 0.00034 0.00048 0.00021 0.00035 -0.00227 -0.00238 -0.00014 -0.00024 0.00032 0.00022 0.00283 0.00031 0.00008 0.00104 -0.00147 -0.00171 -0.00091 -0.00342 -0.00366 -0.00096 -0.00191 -0.00047 -0.00142 0.00022 -0.00074 0.00001 -0.00022 0.00052 0.00029 0.00024 -0.00051 0.00008 -0.00068 -0.00040 -0.00054 -0.00083 -0.00096 0.00124 0.00143 0.00214 -0.00136 -0.00116 -0.00046 0.00154 0.00221 -0.00046 0.00021 0.00025 0.00002 0.00062 0.00039 -0.00002 0.00001 0.00021 -0.00008 0.00036 0.00013 -0.00157 0.00002 0.00000 0.00001 -0.00087 -0.00024 0.00010 -0.00072 -0.00053 -0.00016 0.00196 -0.00001 -0.00198 -0.00005 -0.00002 0.00001 0.00019 -0.00001 -0.00000 0.00022 -0.00136 0.00005 -0.00003 0.00005 0.00048 -0.00053 -0.00004 0.00223 -0.00324 -0.00124 0.00046 0.00218 -0.00041 -0.00017 0.00050 0.00001 0.00104 0.00177 0.00025 -0.00015 -0.00024 -0.00267 0.00089 0.00205 0.00033 -0.00012 -0.00045 0.00079 0.00019 0.00005 0.00029 -0.00004 -0.00020 -0.00088 -0.00034 0.00012 0.00031 -0.00018 0.00023 0.00013 -0.00019 -0.00014 -0.00037 0.00064 -0.00130 -0.00128 -0.00018 0.00097 -0.00039 0.00045 -0.00023 0.00035 0.00016 0.00011 -0.00018 -0.00058 0.00034 0.00048 0.00021 0.00035 -0.00227 -0.00238 -0.00014 -0.00024 0.00032 0.00022 0.00283 0.00032 0.00008 0.00104 -0.00147 -0.00171 -0.00091 -0.00342 -0.00366 -0.00096 -0.00191 -0.00047 -0.00142 0.00021 -0.00074 0.00001 -0.00022 0.00052 0.00029 0.00024 -0.00051 0.00008 -0.00068 -0.00040 -0.00054 -0.00083 -0.00096 0.00124 0.00143 0.00214 -0.00136 -0.00116 -0.00046 0.00154 0.00221 -0.00046 0.00021 0.00025 0.00002 0.00062 0.00039 1.82395 1.84850 3.43181 1.91441 3.01225 1.85579 3.38882 1.82677 1.82415 1.85416 3.50603 3.34801 1.94124 1.95801 2.88503 3.40233 2.86164 1.82450 3.26817 1.85928 1.86010 1.82672 1.86730 1.82526 1.82397 1.88124 3.19745 1.84886 1.84935 1.83524 1.93820 1.67434 1.85334 2.15684 2.01178 1.79055 1.97921 1.66294 1.88509 1.81586 1.91855 1.85278 1.85858 2.02023 1.71923 1.87354 1.82128 1.98585 1.62153 2.02214 1.99116 1.83976 2.00629 1.88195 1.94017 1.84944 2.07474 1.77444 1.87192 1.89283 1.85505 1.79720 3.01819 2.95961 3.16514 2.98408 2.96948 2.88961 3.02873 3.03082 3.25001 3.09838 3.35905 3.17353 3.09084 3.22912 3.07855 3.21938 3.17244 3.02873 2.90051 3.03541 -1.36753 3.03452 0.49559 -1.38554 -2.99274 -1.20829 1.11752 2.90197 -0.72202 1.06242 2.58440 -1.67303 0.50554 0.29994 2.32569 -1.77892 -1.41702 0.60873 2.78730 1.97861 -2.37468 -2.24138 -0.31148 -0.24372 1.68619 -0.63252 1.22805 -2.62999 -0.76942 -0.94451 -2.97538 1.02503 -1.00583 -1.24881 0.80934 3.04998 -1.17505 1.69157 -2.56219 -0.49294 -0.50282 1.52660 -2.68733 -1.46939 0.59918 2.73320 -1.48142 -0.75982 1.13602 1.42924 -2.95811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.005370 0.001313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.271155e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 617.5584755881 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) -0.0261466064 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965203 0.000000 0.978178 1.543338 0.000000 3.180606 3.512079 2.471758 0.000000 6.398462 7.170710 5.929719 4.531655 0.000000 6.976901 7.703231 6.812035 5.650015 2.358070 0.000000 4.212824 5.090005 4.195321 4.213462 3.284514 3.295642 0.000000 4.526850 5.410471 4.665593 5.052220 4.058404 3.782948 0.965297 0.000000 3.622445 3.886294 3.125126 1.013104 4.433443 5.213694 4.220604 5.080300 0.000000 4.524114 4.872598 3.975878 1.650996 3.755910 4.664123 4.285039 5.214841 1.027206 0.000000 5.080563 5.928778 4.989084 4.583889 2.604346 2.365559 0.981172 1.556500 4.470112 4.313369 0.000000 3.162841 3.530670 2.901669 1.615746 4.330183 4.746212 3.474904 4.266169 1.036515 1.689437 3.804414 0.000000 6.292761 7.026021 5.694265 4.114795 0.981974 3.279038 3.775965 4.619664 4.142089 3.415212 3.287244 4.254751 0.000000 7.187001 7.921132 6.547268 4.932813 1.556938 3.774787 4.613526 5.397628 4.990933 4.203837 4.060823 5.183023 0.965487 0.000000 2.777738 3.274314 2.955741 2.870731 4.714925 4.619265 2.752517 3.295711 2.539610 3.113420 3.284370 1.513280 4.900812 5.866056 0.000000 1.815923 2.342383 2.150223 2.832180 5.312831 5.454462 3.102103 3.532759 2.791606 3.563206 3.829516 1.922962 5.399563 6.356727 0.983915 0.000000 6.649951 7.447769 6.433584 5.426316 1.794122 0.966673 2.771417 3.266395 5.159420 4.649684 1.800520 4.710606 2.765316 3.265132 4.572461 5.292722 0.000000 7.402895 8.237801 7.206327 6.322322 2.379035 1.538089 3.330763 3.616366 6.104246 5.591007 2.376168 5.647684 3.340595 3.633134 5.422194 6.103254 0.966653 0.000000 5.938653 6.359695 5.343119 3.002236 3.143489 4.254316 4.834857 5.791015 2.553262 1.526972 4.561856 3.087157 2.714248 3.274265 4.325928 4.908477 4.300062 5.166050 0.000000 5.998093 6.548960 5.387780 3.260260 2.218130 3.691424 4.328657 5.276445 3.005527 2.056544 3.963413 3.366094 1.730486 2.318006 4.406335 4.984438 3.580846 4.389355 0.988034 0.000000 6.474458 6.871083 5.983074 3.706869 3.358885 3.958762 5.088141 6.007082 3.053467 2.080633 4.700600 3.418930 3.163446 3.674556 4.519073 5.237005 4.217195 5.073837 0.965892 1.560147 0.000000 2.812365 3.288702 1.856392 1.593828 4.965436 6.395790 4.338711 5.052679 2.588933 3.098111 4.881619 2.883076 4.469909 5.203406 3.636391 3.251770 5.948828 6.728062 4.183055 4.158281 5.007877 0.000000 3.537496 3.883603 2.559917 2.226395 5.499223 7.137218 5.207827 5.919696 3.231662 3.638354 5.707227 3.715527 4.869880 5.480558 4.581724 4.182242 6.661963 7.413850 4.563706 4.559727 5.457716 0.965206 0.000000 3.201733 3.881017 2.351306 2.042771 4.214605 5.771913 3.692579 4.415071 2.912441 3.190438 4.181975 3.056039 3.746910 4.466693 3.649900 3.392363 5.221924 5.935902 4.041483 3.785358 4.867922 0.995394 1.578831 0.000000 4.225660 5.081135 3.613315 3.284063 3.103597 4.773856 2.812363 3.490894 3.854587 3.812664 3.109918 3.756001 2.815870 3.476489 4.016052 4.002174 4.035814 4.583879 4.218645 3.594949 4.932714 2.680402 3.179637 1.692739 0.000000 4.922521 5.732218 4.282254 3.368228 2.272768 4.229061 3.032877 3.822668 3.784262 3.482579 3.028461 3.797422 1.857170 2.508894 4.258383 4.442651 3.514711 4.084137 3.553569 2.804341 4.247300 3.123903 3.560027 2.207620 0.978351 0.000000 3.931299 4.842906 3.522095 3.431994 3.028680 4.239555 1.855771 2.520020 3.834811 3.867450 2.281412 3.476856 3.042626 3.815797 3.401095 3.451515 3.519915 4.080951 4.384358 3.784659 4.959454 3.058909 3.757471 2.180222 0.978649 1.531191 0.000000 3.141953 3.838925 3.248350 3.195703 4.057459 3.950365 1.771818 2.353972 2.993290 3.348285 2.341253 2.036557 4.355128 5.309346 0.984330 1.554856 3.781133 4.575871 4.332125 4.192163 4.543173 3.736602 4.694779 3.484341 3.436923 3.676575 2.678442 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4957,-.9784,.0554;4.2905,-.6304,-.3676;3.1217,-.2254,.5554;1.4865,1.476,-.1801;-2.7963,.1239,.4248;-3.3146,-1.2229,-1.4401;-.5303,-2.2183,.0152;-.4606,-3.1781,.0903;1.125,1.4925,-1.1263;.1669,1.8615,-1.0943;-1.4687,-2.0281,-.1991;1.1096,.495,-1.4074;-2.4471,.9153,.8896;-3.194,1.2976,1.3672;1.2944,-.9891,-1.6388;2.1301,-1.1118,-1.1341;-3.1186,-1.3757,-.5059;-3.8426,-1.9259,-.178;-1.2338,2.4596,-.984;-1.7396,1.924,-.3255;-1.7142,2.3781,-1.8179;2.0036,1.0716,1.2723;2.2406,1.7709,1.8938;1.2094,.6016,1.6452;-.1748,-.2921,2.0333;-.9622,.2221,1.7634;-.1902,-1.055,1.4205;.6143,-1.4568,-1.1025; 0.8968750 0.5633194 0.4883523 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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 -688.769859276748 -688.769859277 1 6.863577606980e+02 -2.849171248329e+03 8.564995888154e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.71D+01 1.18D+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= 1.07D+00 1.59D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.31D-03 1.62D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.16D-05 5.60D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.36D-08 1.31D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.42D-11 4.39D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.28D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.779 -0.966 95.785 0.970 1.023 93.232 92.852 -0.321 89.415 0.556 1.260 87.378 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4820.500S Tue Aug 1 12:39:54 2023 -19.17512 -19.15171 -19.13866 -19.13800 -19.13752 -19.13535 -19.12813 -19.12693 -19.11982 -1.08023 -1.04244 -1.03132 -1.02887 -1.02466 -1.01843 -1.01707 -1.00551 -1.00197 -0.58042 -0.56735 -0.55330 -0.55022 -0.54764 -0.54632 -0.54170 -0.53650 -0.53171 -0.52540 -0.44680 -0.44421 -0.42972 -0.41982 -0.41253 -0.40553 -0.39760 -0.39306 -0.37779 -0.34468 -0.34261 -0.33918 -0.33501 -0.33394 -0.33194 -0.32440 -0.32141 -0.00103 0.02766 0.04082 0.05585 0.06273 0.06833 0.09224 0.09783 0.10340 0.11356 0.11701 0.12609 0.13013 0.13801 0.13948 0.14590 0.15789 0.16120 0.16626 0.17303 0.17694 0.17913 0.18341 0.19725 0.20428 0.20828 0.21825 0.22430 0.22730 0.23215 0.23707 0.24488 0.25225 0.25820 0.26123 0.26559 0.26867 0.27261 0.27578 0.28357 0.28860 0.29548 0.29905 0.30301 0.31048 0.32463 0.33860 0.36111 0.40185 0.42371 0.43678 0.44861 0.45186 0.46533 0.49243 0.49454 0.49959 0.51320 0.52705 0.53371 0.53891 0.54748 0.55553 0.56919 0.58040 0.58703 0.59786 0.61090 0.62396 0.62633 0.64479 0.64944 0.68061 0.68481 0.92419 0.93252 0.93894 0.95043 0.95589 0.96483 0.97743 0.98603 0.99368 1.00655 1.01753 1.02612 1.03608 1.04556 1.05386 1.05733 1.06060 1.06655 1.07635 1.08633 1.08992 1.09837 1.11040 1.11375 1.13896 1.14469 1.15705 1.18405 1.20486 1.23728 1.24782 1.25559 1.26892 1.28915 1.29459 1.30412 1.31643 1.32346 1.33143 1.33897 1.34951 1.35207 1.36389 1.39922 1.42091 1.44574 1.45443 1.47989 1.48746 1.50971 1.53221 1.54043 1.55303 1.55829 1.56822 1.58210 1.59494 1.60911 1.61933 1.62237 1.64058 1.66459 1.68340 1.70043 1.71762 1.73569 1.74615 1.75922 1.80119 1.80423 1.84148 1.87901 1.88722 1.96881 2.00745 2.02284 2.03029 2.03593 2.04464 2.09310 2.19747 2.21120 2.22975 2.24237 2.26252 2.28512 2.30213 2.30928 2.34995 2.36132 2.38033 2.42507 2.45733 2.55058 2.56111 2.56833 2.58275 2.58657 2.60047 2.62482 2.67189 2.68151 2.70342 2.71543 2.73705 2.74115 2.77975 2.79221 2.81098 2.84847 2.87776 2.91477 3.07336 3.08982 3.09171 3.09982 3.10429 3.11486 3.11786 3.12266 3.13268 3.13819 3.14917 3.15212 3.16379 3.17251 3.18778 3.19623 3.27179 3.28385 3.29049 3.29804 3.30516 3.31485 3.33211 3.33873 3.35782 3.37884 3.51527 3.66773 3.67251 3.67393 3.69902 3.71024 3.71313 3.73758 3.75756 3.85829 3.88404 3.89125 3.89791 3.90088 3.91648 3.92700 3.93903 3.95110 3.95549 4.94704 4.99600 5.00208 5.00877 5.01733 5.02528 5.03881 5.04808 5.14520 5.35698 5.37554 5.39146 5.41537 5.44046 5.45420 5.46699 5.49619 5.59877 5.63985 5.65119 5.65508 5.65929 5.67964 5.68377 5.69685 5.72809 5.76129 49.84906 49.86846 49.87486 49.90214 49.90630 49.91981 49.92956 49.94623 49.96886 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 -0.702962 0.315650 0.387937 0.448764 0.419131 0.325257 -0.762029 0.344759 -0.647110 0.548235 0.432808 0.465313 -0.736143 0.345835 -0.731214 0.379569 -0.642271 0.334619 -0.752736 0.441695 0.332292 -0.754169 0.362052 0.412821 -0.667906 0.347923 0.343498 0.408382 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 0.000625 0.015538 0.815202 0.028823 0.056737 0.017605 0.021252 0.020704 0.023515 1.00000 -3.62125481e+00 -7.48371459e-02 -6.35092528e-01 9.97788147e+01 -9.66495543e-01 9.57853949e+01 9.70299367e-01 1.02292123e+00 9.32320015e+01 -0.0012 -0.0005 0.0011 5.2893 10.9510 14.8986 38.0819 45.5171 52.9676 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 38.0072 45.0634 52.8589 56.3207 59.6909 71.0080 84.2931 103.5205 120.7848 173.4327 175.6851 182.3597 188.4824 199.1300 204.9031 228.8909 242.8441 252.3742 259.8002 268.0812 286.0208 288.3539 291.5907 306.7841 316.0754 318.2437 321.1663 341.7317 344.6501 396.8897 431.0376 456.4427 492.3179 505.5541 564.9113 578.6799 619.6759 630.0813 686.2025 718.9297 724.9613 755.5149 780.6988 795.5997 851.5863 936.3810 973.9897 1012.7459 1345.6425 1582.7732 1598.3050 1610.8316 1611.6945 1622.4176 1626.3098 1658.1146 1668.9936 1713.5010 1761.2186 2406.9689 2604.5162 2896.6830 3186.0623 3331.0297 3410.2185 3427.4741 3456.0696 3485.3443 3544.2351 3548.6054 3560.4435 3773.9944 3819.9760 3828.2687 3829.8013 3831.1653 3831.5710 3851.8207 5.1666 4.7618 5.5978 5.5305 5.7461 5.3587 5.9920 6.3137 6.1316 4.2291 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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 -688.7698593 1.267E-9 2.42E-5 0.232734 0.2550349 -688.5148244 -688.5138802 -688.5868178 -10.6817309,10.9610837,-0.2793528,0.6989164,-3.1212975,-22.1730613 C01 [X(H19O9)] 1.0211827 -2.7696464 2.1928689 -0.8829089 0.2173932 -0.0640152 0.1986561 -0.800648 0.0231414 -0.077622 0.0093554 -1.0619061 0.3711707 -0.0750454 0.0411017 -0.0280745 0.322499 0.0109851 0.0364377 0.0418977 0.4102788 0.669264 -0.2309598 -0.0622713 -0.2553248 0.510514 0.1052739 -0.0758074 0.0999729 0.4465495 0.426883 0.0647464 0.245143 0.0744277 0.4211607 0.1444405 0.2760797 0.1537856 1.3822442 0.6946607 0.0822283 -0.2899696 0.0588197 0.339857 -0.0220618 -0.2877558 -0.0480075 0.7017152 0.4251488 -0.0119854 0.0077653 -0.0062778 0.3912173 0.0584027 -0.0060166 0.0214477 0.3282903 -0.881389 0.0917375 -0.029317 0.1178333 -1.090111 0.000153 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0.000001250 0.000013769 0.000011556 -0.000000368 0.000011750 -0.000010379 -0.000001890 -0.000040396 0.000024600 0.000007404 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.978,2.6778,-1.4592;-1.8558,3.6338,-1.5105;-1.1762,2.2953,-1.8686;.9655,1.6635,-.8085;.8949,-2.5593,.8342;-.1407,-2.4098,2.9473;-1.9824,-.9911,.6114;-2.9232,-1.191,.6928;1.1371,1.8186,.1778;1.7679,1.0794,.5109;-1.515,-1.6362,1.1842;.204,1.7098,.6158;1.5239,-2.3051,.1242;2.0821,-3.0777,-.0296;-1.2548,1.6333,1.011;-1.6431,2.0672,.2179;-.3933,-2.7304,2.0711;-.7243,-3.6277,2.2112;2.7427,-.0181,.9313;2.3444,-.8872,.6819;2.8496,-.0405,1.891;.3513,1.3059,-2.2351;.9168,1.3684,-3.0147;.115,.3461,-2.1177;-.354,-1.2177,-1.6703;.3815,-1.6332,-1.1769;-1.0455,-1.1119,-.9859;-1.5309,.6916,.9339; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.978,2.6778,-1.4592;-1.8558,3.6338,-1.5105;-1.1762,2.2953,-1.8686;.9655,1.6635,-.8085;.8949,-2.5593,.8342;-.1407,-2.4098,2.9473;-1.9824,-.9911,.6114;-2.9232,-1.191,.6928;1.1371,1.8186,.1778;1.7679,1.0794,.5109;-1.515,-1.6362,1.1842;.204,1.7098,.6158;1.5239,-2.3051,.1242;2.0821,-3.0777,-.0296;-1.2548,1.6333,1.011;-1.6431,2.0672,.2179;-.3933,-2.7304,2.0711;-.7243,-3.6277,2.2112;2.7427,-.0181,.9313;2.3444,-.8872,.6819;2.8496,-.0405,1.891;.3513,1.3059,-2.2351;.9168,1.3684,-3.0147;.115,.3461,-2.1177;-.354,-1.2177,-1.6703;.3815,-1.6332,-1.1769;-1.0455,-1.1119,-.9859;-1.5309,.6916,.9339; 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/ CONF153 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 45 617.5584755881 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) -0.0261466064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965203 0.000000 0.978178 1.543338 0.000000 3.180606 3.512079 2.471758 0.000000 6.398462 7.170710 5.929719 4.531655 0.000000 6.976901 7.703231 6.812035 5.650015 2.358070 0.000000 4.212824 5.090005 4.195321 4.213462 3.284514 3.295642 0.000000 4.526850 5.410471 4.665593 5.052220 4.058404 3.782948 0.965297 0.000000 3.622445 3.886294 3.125126 1.013104 4.433443 5.213694 4.220604 5.080300 0.000000 4.524114 4.872598 3.975878 1.650996 3.755910 4.664123 4.285039 5.214841 1.027206 0.000000 5.080563 5.928778 4.989084 4.583889 2.604346 2.365559 0.981172 1.556500 4.470112 4.313369 0.000000 3.162841 3.530670 2.901669 1.615746 4.330183 4.746212 3.474904 4.266169 1.036515 1.689437 3.804414 0.000000 6.292761 7.026021 5.694265 4.114795 0.981974 3.279038 3.775965 4.619664 4.142089 3.415212 3.287244 4.254751 0.000000 7.187001 7.921132 6.547268 4.932813 1.556938 3.774787 4.613526 5.397628 4.990933 4.203837 4.060823 5.183023 0.965487 0.000000 2.777738 3.274314 2.955741 2.870731 4.714925 4.619265 2.752517 3.295711 2.539610 3.113420 3.284370 1.513280 4.900812 5.866056 0.000000 1.815923 2.342383 2.150223 2.832180 5.312831 5.454462 3.102103 3.532759 2.791606 3.563206 3.829516 1.922962 5.399563 6.356727 0.983915 0.000000 6.649951 7.447769 6.433584 5.426316 1.794122 0.966673 2.771417 3.266395 5.159420 4.649684 1.800520 4.710606 2.765316 3.265132 4.572461 5.292722 0.000000 7.402895 8.237801 7.206327 6.322322 2.379035 1.538089 3.330763 3.616366 6.104246 5.591007 2.376168 5.647684 3.340595 3.633134 5.422194 6.103254 0.966653 0.000000 5.938653 6.359695 5.343119 3.002236 3.143489 4.254316 4.834857 5.791015 2.553262 1.526972 4.561856 3.087157 2.714248 3.274265 4.325928 4.908477 4.300062 5.166050 0.000000 5.998093 6.548960 5.387780 3.260260 2.218130 3.691424 4.328657 5.276445 3.005527 2.056544 3.963413 3.366094 1.730486 2.318006 4.406335 4.984438 3.580846 4.389355 0.988034 0.000000 6.474458 6.871083 5.983074 3.706869 3.358885 3.958762 5.088141 6.007082 3.053467 2.080633 4.700600 3.418930 3.163446 3.674556 4.519073 5.237005 4.217195 5.073837 0.965892 1.560147 0.000000 2.812365 3.288702 1.856392 1.593828 4.965436 6.395790 4.338711 5.052679 2.588933 3.098111 4.881619 2.883076 4.469909 5.203406 3.636391 3.251770 5.948828 6.728062 4.183055 4.158281 5.007877 0.000000 3.537496 3.883603 2.559917 2.226395 5.499223 7.137218 5.207827 5.919696 3.231662 3.638354 5.707227 3.715527 4.869880 5.480558 4.581724 4.182242 6.661963 7.413850 4.563706 4.559727 5.457716 0.965206 0.000000 3.201733 3.881017 2.351306 2.042771 4.214605 5.771913 3.692579 4.415071 2.912441 3.190438 4.181975 3.056039 3.746910 4.466693 3.649900 3.392363 5.221924 5.935902 4.041483 3.785358 4.867922 0.995394 1.578831 0.000000 4.225660 5.081135 3.613315 3.284063 3.103597 4.773856 2.812363 3.490894 3.854587 3.812664 3.109918 3.756001 2.815870 3.476489 4.016052 4.002174 4.035814 4.583879 4.218645 3.594949 4.932714 2.680402 3.179637 1.692739 0.000000 4.922521 5.732218 4.282254 3.368228 2.272768 4.229061 3.032877 3.822668 3.784262 3.482579 3.028461 3.797422 1.857170 2.508894 4.258383 4.442651 3.514711 4.084137 3.553569 2.804341 4.247300 3.123903 3.560027 2.207620 0.978351 0.000000 3.931299 4.842906 3.522095 3.431994 3.028680 4.239555 1.855771 2.520020 3.834811 3.867450 2.281412 3.476856 3.042626 3.815797 3.401095 3.451515 3.519915 4.080951 4.384358 3.784659 4.959454 3.058909 3.757471 2.180222 0.978649 1.531191 0.000000 3.141953 3.838925 3.248350 3.195703 4.057459 3.950365 1.771818 2.353972 2.993290 3.348285 2.341253 2.036557 4.355128 5.309346 0.984330 1.554856 3.781133 4.575871 4.332125 4.192163 4.543173 3.736602 4.694779 3.484341 3.436923 3.676575 2.678442 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4957,-.9784,.0554;4.2905,-.6304,-.3676;3.1217,-.2254,.5554;1.4865,1.476,-.1801;-2.7963,.1239,.4248;-3.3146,-1.2229,-1.4401;-.5303,-2.2183,.0152;-.4606,-3.1781,.0903;1.125,1.4925,-1.1263;.1669,1.8615,-1.0943;-1.4687,-2.0281,-.1991;1.1096,.495,-1.4074;-2.4471,.9153,.8896;-3.194,1.2976,1.3672;1.2944,-.9891,-1.6388;2.1301,-1.1118,-1.1341;-3.1186,-1.3757,-.5059;-3.8426,-1.9259,-.178;-1.2338,2.4596,-.984;-1.7396,1.924,-.3255;-1.7142,2.3781,-1.8179;2.0036,1.0716,1.2723;2.2406,1.7709,1.8938;1.2094,.6016,1.6452;-.1748,-.2921,2.0333;-.9622,.2221,1.7634;-.1902,-1.055,1.4205;.6143,-1.4568,-1.1025; 0.8968750 0.5633194 0.4883523 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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 -688.769859276751 -688.769859277 1 6.863577542716e+02 -2.849171246425e+03 8.564995933379e+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. PT88.200S Tue Aug 1 12:40:06 2023 -19.17512 -19.15171 -19.13866 -19.13800 -19.13752 -19.13535 -19.12813 -19.12693 -19.11982 -1.08023 -1.04244 -1.03132 -1.02887 -1.02466 -1.01843 -1.01707 -1.00551 -1.00197 -0.58042 -0.56735 -0.55330 -0.55022 -0.54764 -0.54632 -0.54170 -0.53650 -0.53171 -0.52540 -0.44680 -0.44421 -0.42972 -0.41982 -0.41253 -0.40553 -0.39760 -0.39306 -0.37779 -0.34468 -0.34261 -0.33918 -0.33501 -0.33394 -0.33194 -0.32440 -0.32141 -0.00103 0.02766 0.04082 0.05585 0.06273 0.06833 0.09224 0.09783 0.10340 0.11356 0.11701 0.12609 0.13013 0.13801 0.13948 0.14590 0.15789 0.16120 0.16626 0.17303 0.17694 0.17913 0.18341 0.19725 0.20428 0.20828 0.21825 0.22430 0.22730 0.23215 0.23707 0.24488 0.25225 0.25820 0.26123 0.26559 0.26867 0.27261 0.27578 0.28357 0.28860 0.29548 0.29905 0.30301 0.31048 0.32463 0.33860 0.36111 0.40185 0.42371 0.43678 0.44861 0.45186 0.46533 0.49243 0.49454 0.49959 0.51320 0.52705 0.53371 0.53891 0.54748 0.55553 0.56919 0.58040 0.58703 0.59786 0.61090 0.62396 0.62633 0.64479 0.64944 0.68061 0.68481 0.92419 0.93252 0.93894 0.95043 0.95589 0.96483 0.97743 0.98603 0.99368 1.00655 1.01753 1.02612 1.03608 1.04557 1.05386 1.05733 1.06060 1.06655 1.07635 1.08633 1.08992 1.09837 1.11040 1.11375 1.13896 1.14469 1.15705 1.18405 1.20486 1.23728 1.24782 1.25559 1.26892 1.28915 1.29459 1.30412 1.31643 1.32346 1.33143 1.33897 1.34951 1.35207 1.36389 1.39922 1.42091 1.44574 1.45443 1.47989 1.48746 1.50971 1.53221 1.54043 1.55303 1.55829 1.56822 1.58210 1.59494 1.60911 1.61933 1.62237 1.64058 1.66459 1.68340 1.70043 1.71762 1.73569 1.74615 1.75922 1.80119 1.80423 1.84148 1.87901 1.88722 1.96881 2.00745 2.02284 2.03029 2.03593 2.04464 2.09310 2.19747 2.21120 2.22975 2.24237 2.26252 2.28512 2.30213 2.30928 2.34995 2.36132 2.38033 2.42507 2.45733 2.55058 2.56111 2.56833 2.58275 2.58657 2.60047 2.62482 2.67189 2.68151 2.70342 2.71543 2.73705 2.74115 2.77975 2.79221 2.81098 2.84847 2.87776 2.91477 3.07336 3.08982 3.09171 3.09982 3.10429 3.11487 3.11786 3.12266 3.13268 3.13819 3.14917 3.15212 3.16379 3.17251 3.18778 3.19623 3.27179 3.28385 3.29049 3.29804 3.30516 3.31485 3.33211 3.33873 3.35782 3.37884 3.51527 3.66773 3.67251 3.67393 3.69902 3.71024 3.71313 3.73758 3.75756 3.85829 3.88404 3.89125 3.89791 3.90088 3.91648 3.92700 3.93903 3.95110 3.95549 4.94704 4.99600 5.00208 5.00877 5.01733 5.02528 5.03881 5.04808 5.14520 5.35698 5.37554 5.39146 5.41537 5.44046 5.45420 5.46699 5.49619 5.59877 5.63985 5.65119 5.65508 5.65929 5.67964 5.68377 5.69685 5.72809 5.76129 49.84906 49.86846 49.87486 49.90214 49.90630 49.91981 49.92956 49.94623 49.96886 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 -0.702962 0.315650 0.387937 0.448764 0.419131 0.325257 -0.762029 0.344759 -0.647110 0.548235 0.432808 0.465313 -0.736143 0.345835 -0.731214 0.379569 -0.642271 0.334619 -0.752736 0.441695 0.332292 -0.754169 0.362052 0.412821 -0.667906 0.347923 0.343498 0.408382 1.00000 -9.2043 -0.1902 -1.6142 9.3467 -6.3998 -44.4792 -59.0346 16.9148 8.1130 5.4091 30.2381 -7.8414 -22.3967 16.9148 8.1130 5.4091 -101.1441 -54.1114 -12.0794 -39.6521 -3.2019 -14.6400 -26.8669 29.0221 9.5474 6.4093 -719.6284 -718.1491 -571.2971 195.7343 -30.1954 111.6705 21.1525 76.1430 9.7458 -294.0985 -257.4027 -192.7292 75.4971 37.4045 9.0156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF153 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7698593 RMSD=1.916e-09 Dipole=1.0211828,-2.7696463,2.1928687 Quadrupole=-10.6817317,10.961084,-0.2793523,0.6989182,-3.1212974,-22.1730591 PG=C01 [X(H19O9)] 0 -1.9780014861 2.6777552526 -1.4592339695 0 -1.8558362801 3.6338222181 -1.5104939023 0 -1.1761552242 2.2952883059 -1.868617344 0 0.9655009044 1.6635452067 -0.8085232397 0 0.8949434226 -2.5593129548 0.8341532916 0 -0.1407086027 -2.4098350548 2.9473439227 0 -1.9823890753 -0.9910723637 0.6114113449 0 -2.923231928 -1.191025644 0.6928455443 0 1.1371170449 1.8185870726 0.1778288847 0 1.7678832022 1.0794116284 0.510854743 0 -1.5150080018 -1.6361642328 1.1842205051 0 0.2039786734 1.7098040819 0.6157586863 0 1.5238858303 -2.3050566231 0.124183182 0 2.0820621258 -3.0776823773 -0.0296159946 0 -1.2547795489 1.6332932302 1.0109638259 0 -1.643107701 2.0672032702 0.2178611864 0 -0.393348567 -2.7303689008 2.0710513993 0 -0.724323232 -3.6277141094 2.2112163025 0 2.7427422039 -0.01810603 0.9312704913 0 2.3444487261 -0.8872336099 0.681887951 0 2.8496174704 -0.0404844328 1.8909703917 0 0.3512535102 1.3058849924 -2.2350804705 0 0.9168098172 1.3684152198 -3.0147328532 0 0.1150384735 0.346077415 -2.1176847265 0 -0.3539853861 -1.2176542919 -1.670330932 0 0.3815427417 -1.6331636576 -1.1768520777 0 -1.0454739755 -1.1118993996 -0.9859232117 0 -1.5308508169 0.6916165936 0.9339184839 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.978,2.6778,-1.4592;-1.8558,3.6338,-1.5105;-1.1762,2.2953,-1.8686;.9655,1.6635,-.8085;.8949,-2.5593,.8342;-.1407,-2.4098,2.9473;-1.9824,-.9911,.6114;-2.9232,-1.191,.6928;1.1371,1.8186,.1778;1.7679,1.0794,.5109;-1.515,-1.6362,1.1842;.204,1.7098,.6158;1.5239,-2.3051,.1242;2.0821,-3.0777,-.0296;-1.2548,1.6333,1.011;-1.6431,2.0672,.2179;-.3933,-2.7304,2.0711;-.7243,-3.6277,2.2112;2.7427,-.0181,.9313;2.3444,-.8872,.6819;2.8496,-.0405,1.891;.3513,1.3059,-2.2351;.9168,1.3684,-3.0147;.115,.3461,-2.1177;-.354,-1.2177,-1.6703;.3815,-1.6332,-1.1769;-1.0455,-1.1119,-.9859;-1.5309,.6916,.9339; 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/ CONF153 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 45 617.5584755881 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) -0.0261466064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965203 0.000000 0.978178 1.543338 0.000000 3.180606 3.512079 2.471758 0.000000 6.398462 7.170710 5.929719 4.531655 0.000000 6.976901 7.703231 6.812035 5.650015 2.358070 0.000000 4.212824 5.090005 4.195321 4.213462 3.284514 3.295642 0.000000 4.526850 5.410471 4.665593 5.052220 4.058404 3.782948 0.965297 0.000000 3.622445 3.886294 3.125126 1.013104 4.433443 5.213694 4.220604 5.080300 0.000000 4.524114 4.872598 3.975878 1.650996 3.755910 4.664123 4.285039 5.214841 1.027206 0.000000 5.080563 5.928778 4.989084 4.583889 2.604346 2.365559 0.981172 1.556500 4.470112 4.313369 0.000000 3.162841 3.530670 2.901669 1.615746 4.330183 4.746212 3.474904 4.266169 1.036515 1.689437 3.804414 0.000000 6.292761 7.026021 5.694265 4.114795 0.981974 3.279038 3.775965 4.619664 4.142089 3.415212 3.287244 4.254751 0.000000 7.187001 7.921132 6.547268 4.932813 1.556938 3.774787 4.613526 5.397628 4.990933 4.203837 4.060823 5.183023 0.965487 0.000000 2.777738 3.274314 2.955741 2.870731 4.714925 4.619265 2.752517 3.295711 2.539610 3.113420 3.284370 1.513280 4.900812 5.866056 0.000000 1.815923 2.342383 2.150223 2.832180 5.312831 5.454462 3.102103 3.532759 2.791606 3.563206 3.829516 1.922962 5.399563 6.356727 0.983915 0.000000 6.649951 7.447769 6.433584 5.426316 1.794122 0.966673 2.771417 3.266395 5.159420 4.649684 1.800520 4.710606 2.765316 3.265132 4.572461 5.292722 0.000000 7.402895 8.237801 7.206327 6.322322 2.379035 1.538089 3.330763 3.616366 6.104246 5.591007 2.376168 5.647684 3.340595 3.633134 5.422194 6.103254 0.966653 0.000000 5.938653 6.359695 5.343119 3.002236 3.143489 4.254316 4.834857 5.791015 2.553262 1.526972 4.561856 3.087157 2.714248 3.274265 4.325928 4.908477 4.300062 5.166050 0.000000 5.998093 6.548960 5.387780 3.260260 2.218130 3.691424 4.328657 5.276445 3.005527 2.056544 3.963413 3.366094 1.730486 2.318006 4.406335 4.984438 3.580846 4.389355 0.988034 0.000000 6.474458 6.871083 5.983074 3.706869 3.358885 3.958762 5.088141 6.007082 3.053467 2.080633 4.700600 3.418930 3.163446 3.674556 4.519073 5.237005 4.217195 5.073837 0.965892 1.560147 0.000000 2.812365 3.288702 1.856392 1.593828 4.965436 6.395790 4.338711 5.052679 2.588933 3.098111 4.881619 2.883076 4.469909 5.203406 3.636391 3.251770 5.948828 6.728062 4.183055 4.158281 5.007877 0.000000 3.537496 3.883603 2.559917 2.226395 5.499223 7.137218 5.207827 5.919696 3.231662 3.638354 5.707227 3.715527 4.869880 5.480558 4.581724 4.182242 6.661963 7.413850 4.563706 4.559727 5.457716 0.965206 0.000000 3.201733 3.881017 2.351306 2.042771 4.214605 5.771913 3.692579 4.415071 2.912441 3.190438 4.181975 3.056039 3.746910 4.466693 3.649900 3.392363 5.221924 5.935902 4.041483 3.785358 4.867922 0.995394 1.578831 0.000000 4.225660 5.081135 3.613315 3.284063 3.103597 4.773856 2.812363 3.490894 3.854587 3.812664 3.109918 3.756001 2.815870 3.476489 4.016052 4.002174 4.035814 4.583879 4.218645 3.594949 4.932714 2.680402 3.179637 1.692739 0.000000 4.922521 5.732218 4.282254 3.368228 2.272768 4.229061 3.032877 3.822668 3.784262 3.482579 3.028461 3.797422 1.857170 2.508894 4.258383 4.442651 3.514711 4.084137 3.553569 2.804341 4.247300 3.123903 3.560027 2.207620 0.978351 0.000000 3.931299 4.842906 3.522095 3.431994 3.028680 4.239555 1.855771 2.520020 3.834811 3.867450 2.281412 3.476856 3.042626 3.815797 3.401095 3.451515 3.519915 4.080951 4.384358 3.784659 4.959454 3.058909 3.757471 2.180222 0.978649 1.531191 0.000000 3.141953 3.838925 3.248350 3.195703 4.057459 3.950365 1.771818 2.353972 2.993290 3.348285 2.341253 2.036557 4.355128 5.309346 0.984330 1.554856 3.781133 4.575871 4.332125 4.192163 4.543173 3.736602 4.694779 3.484341 3.436923 3.676575 2.678442 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4957,-.9784,.0554;4.2905,-.6304,-.3676;3.1217,-.2254,.5554;1.4865,1.476,-.1801;-2.7963,.1239,.4248;-3.3146,-1.2229,-1.4401;-.5303,-2.2183,.0152;-.4606,-3.1781,.0903;1.125,1.4925,-1.1263;.1669,1.8615,-1.0943;-1.4687,-2.0281,-.1991;1.1096,.495,-1.4074;-2.4471,.9153,.8896;-3.194,1.2976,1.3672;1.2944,-.9891,-1.6388;2.1301,-1.1118,-1.1341;-3.1186,-1.3757,-.5059;-3.8426,-1.9259,-.178;-1.2338,2.4596,-.984;-1.7396,1.924,-.3255;-1.7142,2.3781,-1.8179;2.0036,1.0716,1.2723;2.2406,1.7709,1.8938;1.2094,.6016,1.6452;-.1748,-.2921,2.0333;-.9622,.2221,1.7634;-.1902,-1.055,1.4205;.6143,-1.4568,-1.1025; 0.8968750 0.5633194 0.4883523 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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 -688.769859276751 -688.769859277 1 6.863577542716e+02 -2.849171246425e+03 8.564995933379e+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. PT1428S Tue Aug 1 12:43:29 2023 -19.17512 -19.15171 -19.13866 -19.13800 -19.13752 -19.13535 -19.12813 -19.12693 -19.11982 -1.08023 -1.04244 -1.03132 -1.02887 -1.02466 -1.01843 -1.01707 -1.00551 -1.00197 -0.58042 -0.56735 -0.55330 -0.55022 -0.54764 -0.54632 -0.54170 -0.53650 -0.53171 -0.52540 -0.44680 -0.44421 -0.42972 -0.41982 -0.41253 -0.40553 -0.39760 -0.39306 -0.37779 -0.34468 -0.34261 -0.33918 -0.33501 -0.33394 -0.33194 -0.32440 -0.32141 -0.00103 0.02766 0.04082 0.05585 0.06273 0.06833 0.09224 0.09783 0.10340 0.11356 0.11701 0.12609 0.13013 0.13801 0.13948 0.14590 0.15789 0.16120 0.16626 0.17303 0.17694 0.17913 0.18341 0.19725 0.20428 0.20828 0.21825 0.22430 0.22730 0.23215 0.23707 0.24488 0.25225 0.25820 0.26123 0.26559 0.26867 0.27261 0.27578 0.28357 0.28860 0.29548 0.29905 0.30301 0.31048 0.32463 0.33860 0.36111 0.40185 0.42371 0.43678 0.44861 0.45186 0.46533 0.49243 0.49454 0.49959 0.51320 0.52705 0.53371 0.53891 0.54748 0.55553 0.56919 0.58040 0.58703 0.59786 0.61090 0.62396 0.62633 0.64479 0.64944 0.68061 0.68481 0.92419 0.93252 0.93894 0.95043 0.95589 0.96483 0.97743 0.98603 0.99368 1.00655 1.01753 1.02612 1.03608 1.04557 1.05386 1.05733 1.06060 1.06655 1.07635 1.08633 1.08992 1.09837 1.11040 1.11375 1.13896 1.14469 1.15705 1.18405 1.20486 1.23728 1.24782 1.25559 1.26892 1.28915 1.29459 1.30412 1.31643 1.32346 1.33143 1.33897 1.34951 1.35207 1.36389 1.39922 1.42091 1.44574 1.45443 1.47989 1.48746 1.50971 1.53221 1.54043 1.55303 1.55829 1.56822 1.58210 1.59494 1.60911 1.61933 1.62237 1.64058 1.66459 1.68340 1.70043 1.71762 1.73569 1.74615 1.75922 1.80119 1.80423 1.84148 1.87901 1.88722 1.96881 2.00745 2.02284 2.03029 2.03593 2.04464 2.09310 2.19747 2.21120 2.22975 2.24237 2.26252 2.28512 2.30213 2.30928 2.34995 2.36132 2.38033 2.42507 2.45733 2.55058 2.56111 2.56833 2.58275 2.58657 2.60047 2.62482 2.67189 2.68151 2.70342 2.71543 2.73705 2.74115 2.77975 2.79221 2.81098 2.84847 2.87776 2.91477 3.07336 3.08982 3.09171 3.09982 3.10429 3.11487 3.11786 3.12266 3.13268 3.13819 3.14917 3.15212 3.16379 3.17251 3.18778 3.19623 3.27179 3.28385 3.29049 3.29804 3.30516 3.31485 3.33211 3.33873 3.35782 3.37884 3.51527 3.66773 3.67251 3.67393 3.69902 3.71024 3.71313 3.73758 3.75756 3.85829 3.88404 3.89125 3.89791 3.90088 3.91648 3.92700 3.93903 3.95110 3.95549 4.94704 4.99600 5.00208 5.00877 5.01733 5.02528 5.03881 5.04808 5.14520 5.35698 5.37554 5.39146 5.41537 5.44046 5.45420 5.46699 5.49619 5.59877 5.63985 5.65119 5.65508 5.65929 5.67964 5.68377 5.69685 5.72809 5.76129 49.84906 49.86846 49.87486 49.90214 49.90630 49.91981 49.92956 49.94623 49.96886 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 -0.702962 0.315650 0.387937 0.448764 0.419131 0.325257 -0.762029 0.344759 -0.647110 0.548235 0.432808 0.465313 -0.736143 0.345835 -0.731214 0.379569 -0.642271 0.334619 -0.752736 0.441695 0.332292 -0.754169 0.362052 0.412821 -0.667906 0.347923 0.343498 0.408382 1.00000 -9.2043 -0.1902 -1.6142 9.3467 -6.3998 -44.4792 -59.0346 16.9148 8.1130 5.4091 30.2381 -7.8414 -22.3967 16.9148 8.1130 5.4091 -101.1441 -54.1114 -12.0794 -39.6521 -3.2019 -14.6400 -26.8669 29.0221 9.5474 6.4093 -719.6284 -718.1491 -571.2971 195.7343 -30.1954 111.6705 21.1525 76.1430 9.7458 -294.0985 -257.4027 -192.7292 75.4971 37.4045 9.0156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF153 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7698593 RMSD=1.916e-09 Dipole=1.0211828,-2.7696463,2.1928687 Quadrupole=-10.6817317,10.961084,-0.2793523,0.6989182,-3.1212974,-22.1730591 PG=C01 [X(H19O9)] 0 -1.9780014861 2.6777552526 -1.4592339695 0 -1.8558362801 3.6338222181 -1.5104939023 0 -1.1761552242 2.2952883059 -1.868617344 0 0.9655009044 1.6635452067 -0.8085232397 0 0.8949434226 -2.5593129548 0.8341532916 0 -0.1407086027 -2.4098350548 2.9473439227 0 -1.9823890753 -0.9910723637 0.6114113449 0 -2.923231928 -1.191025644 0.6928455443 0 1.1371170449 1.8185870726 0.1778288847 0 1.7678832022 1.0794116284 0.510854743 0 -1.5150080018 -1.6361642328 1.1842205051 0 0.2039786734 1.7098040819 0.6157586863 0 1.5238858303 -2.3050566231 0.124183182 0 2.0820621258 -3.0776823773 -0.0296159946 0 -1.2547795489 1.6332932302 1.0109638259 0 -1.643107701 2.0672032702 0.2178611864 0 -0.393348567 -2.7303689008 2.0710513993 0 -0.724323232 -3.6277141094 2.2112163025 0 2.7427422039 -0.01810603 0.9312704913 0 2.3444487261 -0.8872336099 0.681887951 0 2.8496174704 -0.0404844328 1.8909703917 0 0.3512535102 1.3058849924 -2.2350804705 0 0.9168098172 1.3684152198 -3.0147328532 0 0.1150384735 0.346077415 -2.1176847265 0 -0.3539853861 -1.2176542919 -1.670330932 0 0.3815427417 -1.6331636576 -1.1768520777 0 -1.0454739755 -1.1118993996 -0.9859232117 0 -1.5308508169 0.6916165936 0.9339184839 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.978,2.6778,-1.4592;-1.8558,3.6338,-1.5105;-1.1762,2.2953,-1.8686;.9655,1.6635,-.8085;.8949,-2.5593,.8342;-.1407,-2.4098,2.9473;-1.9824,-.9911,.6114;-2.9232,-1.191,.6928;1.1371,1.8186,.1778;1.7679,1.0794,.5109;-1.515,-1.6362,1.1842;.204,1.7098,.6158;1.5239,-2.3051,.1242;2.0821,-3.0777,-.0296;-1.2548,1.6333,1.011;-1.6431,2.0672,.2179;-.3933,-2.7304,2.0711;-.7243,-3.6277,2.2112;2.7427,-.0181,.9313;2.3444,-.8872,.6819;2.8496,-.0405,1.891;.3513,1.3059,-2.2351;.9168,1.3684,-3.0147;.115,.3461,-2.1177;-.354,-1.2177,-1.6703;.3815,-1.6332,-1.1769;-1.0455,-1.1119,-.9859;-1.5309,.6916,.9339; 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/ CONF153 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 45 617.5584755881 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) -0.0261466064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965203 0.000000 0.978178 1.543338 0.000000 3.180606 3.512079 2.471758 0.000000 6.398462 7.170710 5.929719 4.531655 0.000000 6.976901 7.703231 6.812035 5.650015 2.358070 0.000000 4.212824 5.090005 4.195321 4.213462 3.284514 3.295642 0.000000 4.526850 5.410471 4.665593 5.052220 4.058404 3.782948 0.965297 0.000000 3.622445 3.886294 3.125126 1.013104 4.433443 5.213694 4.220604 5.080300 0.000000 4.524114 4.872598 3.975878 1.650996 3.755910 4.664123 4.285039 5.214841 1.027206 0.000000 5.080563 5.928778 4.989084 4.583889 2.604346 2.365559 0.981172 1.556500 4.470112 4.313369 0.000000 3.162841 3.530670 2.901669 1.615746 4.330183 4.746212 3.474904 4.266169 1.036515 1.689437 3.804414 0.000000 6.292761 7.026021 5.694265 4.114795 0.981974 3.279038 3.775965 4.619664 4.142089 3.415212 3.287244 4.254751 0.000000 7.187001 7.921132 6.547268 4.932813 1.556938 3.774787 4.613526 5.397628 4.990933 4.203837 4.060823 5.183023 0.965487 0.000000 2.777738 3.274314 2.955741 2.870731 4.714925 4.619265 2.752517 3.295711 2.539610 3.113420 3.284370 1.513280 4.900812 5.866056 0.000000 1.815923 2.342383 2.150223 2.832180 5.312831 5.454462 3.102103 3.532759 2.791606 3.563206 3.829516 1.922962 5.399563 6.356727 0.983915 0.000000 6.649951 7.447769 6.433584 5.426316 1.794122 0.966673 2.771417 3.266395 5.159420 4.649684 1.800520 4.710606 2.765316 3.265132 4.572461 5.292722 0.000000 7.402895 8.237801 7.206327 6.322322 2.379035 1.538089 3.330763 3.616366 6.104246 5.591007 2.376168 5.647684 3.340595 3.633134 5.422194 6.103254 0.966653 0.000000 5.938653 6.359695 5.343119 3.002236 3.143489 4.254316 4.834857 5.791015 2.553262 1.526972 4.561856 3.087157 2.714248 3.274265 4.325928 4.908477 4.300062 5.166050 0.000000 5.998093 6.548960 5.387780 3.260260 2.218130 3.691424 4.328657 5.276445 3.005527 2.056544 3.963413 3.366094 1.730486 2.318006 4.406335 4.984438 3.580846 4.389355 0.988034 0.000000 6.474458 6.871083 5.983074 3.706869 3.358885 3.958762 5.088141 6.007082 3.053467 2.080633 4.700600 3.418930 3.163446 3.674556 4.519073 5.237005 4.217195 5.073837 0.965892 1.560147 0.000000 2.812365 3.288702 1.856392 1.593828 4.965436 6.395790 4.338711 5.052679 2.588933 3.098111 4.881619 2.883076 4.469909 5.203406 3.636391 3.251770 5.948828 6.728062 4.183055 4.158281 5.007877 0.000000 3.537496 3.883603 2.559917 2.226395 5.499223 7.137218 5.207827 5.919696 3.231662 3.638354 5.707227 3.715527 4.869880 5.480558 4.581724 4.182242 6.661963 7.413850 4.563706 4.559727 5.457716 0.965206 0.000000 3.201733 3.881017 2.351306 2.042771 4.214605 5.771913 3.692579 4.415071 2.912441 3.190438 4.181975 3.056039 3.746910 4.466693 3.649900 3.392363 5.221924 5.935902 4.041483 3.785358 4.867922 0.995394 1.578831 0.000000 4.225660 5.081135 3.613315 3.284063 3.103597 4.773856 2.812363 3.490894 3.854587 3.812664 3.109918 3.756001 2.815870 3.476489 4.016052 4.002174 4.035814 4.583879 4.218645 3.594949 4.932714 2.680402 3.179637 1.692739 0.000000 4.922521 5.732218 4.282254 3.368228 2.272768 4.229061 3.032877 3.822668 3.784262 3.482579 3.028461 3.797422 1.857170 2.508894 4.258383 4.442651 3.514711 4.084137 3.553569 2.804341 4.247300 3.123903 3.560027 2.207620 0.978351 0.000000 3.931299 4.842906 3.522095 3.431994 3.028680 4.239555 1.855771 2.520020 3.834811 3.867450 2.281412 3.476856 3.042626 3.815797 3.401095 3.451515 3.519915 4.080951 4.384358 3.784659 4.959454 3.058909 3.757471 2.180222 0.978649 1.531191 0.000000 3.141953 3.838925 3.248350 3.195703 4.057459 3.950365 1.771818 2.353972 2.993290 3.348285 2.341253 2.036557 4.355128 5.309346 0.984330 1.554856 3.781133 4.575871 4.332125 4.192163 4.543173 3.736602 4.694779 3.484341 3.436923 3.676575 2.678442 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4957,-.9784,.0554;4.2905,-.6304,-.3676;3.1217,-.2254,.5554;1.4865,1.476,-.1801;-2.7963,.1239,.4248;-3.3146,-1.2229,-1.4401;-.5303,-2.2183,.0152;-.4606,-3.1781,.0903;1.125,1.4925,-1.1263;.1669,1.8615,-1.0943;-1.4687,-2.0281,-.1991;1.1096,.495,-1.4074;-2.4471,.9153,.8896;-3.194,1.2976,1.3672;1.2944,-.9891,-1.6388;2.1301,-1.1118,-1.1341;-3.1186,-1.3757,-.5059;-3.8426,-1.9259,-.178;-1.2338,2.4596,-.984;-1.7396,1.924,-.3255;-1.7142,2.3781,-1.8179;2.0036,1.0716,1.2723;2.2406,1.7709,1.8938;1.2094,.6016,1.6452;-.1748,-.2921,2.0333;-.9622,.2221,1.7634;-.1902,-1.055,1.4205;.6143,-1.4568,-1.1025; 0.8968750 0.5633194 0.4883523 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= 8.77D-05 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= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.777297586626 -688.793824052972 -0.016526466346 -688.793884931979 -0.000060879007 -688.793896253073 -0.000011321094 -688.793901953455 -0.000005700382 -688.793902003104 -0.000000049649 -688.793902023225 -0.000000020121 -688.793902023371 -0.000000000146 -688.793902023422 -0.000000000051 -688.793902023 9 6.862992001392e+02 -2.849293476403e+03 8.566563347020e+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. PT1442.100S Tue Aug 1 12:46:30 2023 -19.17469 -19.15141 -19.13839 -19.13785 -19.13733 -19.13519 -19.12800 -19.12684 -19.11986 -1.07931 -1.04169 -1.03048 -1.02807 -1.02386 -1.01747 -1.01617 -1.00449 -1.00115 -0.57940 -0.56642 -0.55241 -0.54933 -0.54669 -0.54534 -0.54084 -0.53547 -0.53072 -0.52460 -0.44680 -0.44424 -0.42983 -0.41975 -0.41277 -0.40580 -0.39769 -0.39323 -0.37794 -0.34492 -0.34290 -0.33947 -0.33532 -0.33422 -0.33214 -0.32474 -0.32172 -0.00219 0.02626 0.03923 0.05405 0.06090 0.06649 0.09072 0.09652 0.10176 0.11286 0.11574 0.12482 0.12860 0.13600 0.13874 0.14479 0.15633 0.15972 0.16449 0.17084 0.17455 0.17657 0.18155 0.19493 0.20192 0.20589 0.21540 0.22052 0.22380 0.22711 0.23229 0.24120 0.24809 0.25358 0.25731 0.26092 0.26551 0.26923 0.27407 0.28092 0.28354 0.28953 0.29497 0.29745 0.30689 0.31440 0.33054 0.34779 0.38969 0.41163 0.41436 0.43011 0.43787 0.45231 0.47080 0.47643 0.48407 0.48902 0.49378 0.49450 0.50307 0.51746 0.52867 0.53040 0.53193 0.54645 0.55405 0.55759 0.56616 0.56873 0.57590 0.58350 0.59437 0.60668 0.61151 0.62710 0.63932 0.66219 0.66521 0.67237 0.69036 0.69288 0.70679 0.71404 0.72764 0.74286 0.75688 0.76024 0.77773 0.78313 0.79157 0.80362 0.81528 0.82322 0.84456 0.84839 0.85330 0.86314 0.87391 0.87928 0.89032 0.89430 0.89920 0.90109 0.90515 0.90793 0.91659 0.92232 0.93604 0.94233 0.95558 0.95949 0.96746 0.97116 0.98049 0.99693 0.99832 1.00731 1.01530 1.02000 1.02808 1.03456 1.03806 1.04408 1.05072 1.05969 1.07424 1.08174 1.09096 1.10298 1.10809 1.11330 1.12539 1.13166 1.13391 1.14441 1.15109 1.15673 1.17063 1.17404 1.18424 1.18874 1.20790 1.21495 1.22243 1.22481 1.23665 1.25100 1.25355 1.28977 1.30833 1.30993 1.32307 1.32665 1.33614 1.35058 1.35652 1.36197 1.37295 1.38083 1.40195 1.42023 1.42636 1.44332 1.45732 1.47699 1.48053 1.49835 1.51519 1.52473 1.52888 1.53446 1.55246 1.55303 1.56701 1.57147 1.58503 1.59062 1.61342 1.62176 1.64233 1.65066 1.66328 1.67496 1.69631 1.70786 1.73670 1.75791 1.78332 1.80156 1.80354 1.82145 1.86957 1.89213 1.92281 1.94621 1.95814 1.99458 2.04618 2.07149 2.11399 2.11550 2.15877 2.18424 2.20774 2.22602 2.25254 2.27009 2.28376 2.28766 2.34978 2.42701 2.68528 2.69622 2.71625 2.73427 2.74934 2.75900 2.77556 2.78574 2.79165 2.81486 2.82728 2.85775 2.86491 2.89138 2.91241 2.93051 2.98028 2.99073 3.01329 3.10956 3.11976 3.13309 3.14584 3.15532 3.16877 3.18754 3.22503 3.23056 3.23674 3.24842 3.25865 3.26759 3.29445 3.30704 3.32092 3.32377 3.33449 3.34060 3.35374 3.35780 3.36655 3.38528 3.38935 3.39771 3.41201 3.42371 3.44115 3.44956 3.45488 3.47008 3.47338 3.47735 3.49743 3.50422 3.51340 3.51968 3.53754 3.54757 3.55190 3.56490 3.57633 3.61654 3.61771 3.64795 3.70852 3.79201 3.79940 3.82380 3.87018 3.88202 3.92958 3.94766 3.97638 3.99840 4.00977 4.01506 4.02504 4.02986 4.04934 4.06167 4.08388 4.10578 4.12072 4.13546 4.15100 4.16651 4.17727 4.18538 4.22030 4.23380 4.25515 4.25700 4.27508 4.31394 4.32894 4.34407 4.35637 4.36758 4.38555 4.39611 4.41855 4.42977 4.56222 4.62720 4.63442 4.63891 4.64312 4.65310 4.68185 4.72745 4.74909 4.76996 4.79234 4.83617 4.84664 4.85520 4.85955 4.88068 4.88255 4.89705 4.93021 5.02351 5.05250 5.08338 5.08816 5.12428 5.13845 5.15056 5.15413 5.16793 5.17176 5.19460 5.21625 5.22195 5.22630 5.23959 5.25710 5.27066 5.27455 5.28326 5.29403 5.30005 5.30957 5.31498 5.32342 5.32848 5.35076 5.36549 5.38487 5.40655 5.41245 5.42311 5.42599 5.44003 5.44287 5.45773 5.46145 5.46448 5.48049 5.48554 5.50986 5.52911 5.54458 5.55253 5.56145 5.56477 5.57218 5.57590 5.58554 5.58826 5.59435 5.60127 5.61230 5.62370 5.63552 5.64021 5.67685 5.68252 5.71637 5.71863 5.72729 5.74534 5.75713 5.76288 5.78141 5.79122 5.85250 5.86898 5.88730 5.93139 5.93965 5.96417 6.71678 6.78800 6.92389 6.94565 6.95060 6.96755 6.97423 6.97806 6.99065 6.99361 7.00705 7.01455 7.03016 7.03945 7.06109 7.06782 7.11435 7.12448 7.16933 14.35256 14.37449 14.37662 14.38007 14.38440 14.39055 14.39473 14.40216 14.40347 14.41063 14.41577 14.41752 14.42405 14.42737 14.43033 14.43589 14.44199 14.44910 14.45592 14.46577 14.47219 14.47722 14.47979 14.48057 14.50375 14.51277 14.52625 14.64797 14.66352 14.66498 14.66709 14.67474 14.67857 14.68564 14.70015 14.83413 14.90305 15.03828 15.04033 15.05201 15.05481 15.05559 15.06705 15.07370 15.08566 49.97568 49.98645 50.00380 50.01747 50.03591 50.04392 50.05818 50.08512 50.09270 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 -0.732628 0.286762 0.429897 0.532318 0.475860 0.291756 -0.772017 0.303516 -0.840854 0.655665 0.483862 0.610022 -0.755152 0.303649 -0.910466 0.441413 -0.597751 0.293211 -0.837159 0.519111 0.303133 -0.779355 0.311801 0.497413 -0.779783 0.390392 0.385612 0.489769 1.00000 -8.9236 -0.1301 -1.6058 9.0678 -6.9831 -43.7667 -58.1714 16.4121 7.8257 5.2269 29.3240 -7.4597 -21.8643 16.4121 7.8257 5.2269 -98.5386 -51.8211 -12.1153 -38.1795 -3.8273 -14.4258 -25.9481 28.6820 9.2174 6.0683 -731.8348 -710.5474 -562.6454 190.8831 -31.7450 107.7735 18.7546 74.0262 9.7861 -291.6529 -256.8916 -191.3608 74.4703 36.4855 8.4682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF153 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.793902 RMSD=4.144e-09 Dipole=1.0113027,-2.6724751,2.1360323 Quadrupole=-10.2642214,10.6415625,-0.3773411,0.7071203,-3.0506863,-21.5365408 PG=C01 [X(H19O9)] 0 -1.9780014861 2.6777552526 -1.4592339695 0 -1.8558362801 3.6338222181 -1.5104939023 0 -1.1761552242 2.2952883059 -1.868617344 0 0.9655009044 1.6635452067 -0.8085232397 0 0.8949434226 -2.5593129548 0.8341532916 0 -0.1407086027 -2.4098350548 2.9473439227 0 -1.9823890753 -0.9910723637 0.6114113449 0 -2.923231928 -1.191025644 0.6928455443 0 1.1371170449 1.8185870726 0.1778288847 0 1.7678832022 1.0794116284 0.510854743 0 -1.5150080018 -1.6361642328 1.1842205051 0 0.2039786734 1.7098040819 0.6157586863 0 1.5238858303 -2.3050566231 0.124183182 0 2.0820621258 -3.0776823773 -0.0296159946 0 -1.2547795489 1.6332932302 1.0109638259 0 -1.643107701 2.0672032702 0.2178611864 0 -0.393348567 -2.7303689008 2.0710513993 0 -0.724323232 -3.6277141094 2.2112163025 0 2.7427422039 -0.01810603 0.9312704913 0 2.3444487261 -0.8872336099 0.681887951 0 2.8496174704 -0.0404844328 1.8909703917 0 0.3512535102 1.3058849924 -2.2350804705 0 0.9168098172 1.3684152198 -3.0147328532 0 0.1150384735 0.346077415 -2.1176847265 0 -0.3539853861 -1.2176542919 -1.670330932 0 0.3815427417 -1.6331636576 -1.1768520777 0 -1.0454739755 -1.1118993996 -0.9859232117 0 -1.5308508169 0.6916165936 0.9339184839