Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF22 gas 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 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:-2.3106,-1.2812,-.5578;-2.5419,-.3552,-.2714;-3.1328,-1.7352,-.7606;2.1018,1.1671,.5574;2.0114,-2.7597,-.9225;-.6222,-2.7331,1.687;-2.6197,1.1968,.2142;-2.3381,1.3191,1.1258;1.3004,1.7976,.7455;.7003,1.3551,1.4323;-2.0205,1.7364,-.3186;.747,1.944,-.112;1.6505,-1.9061,-.669;.979,-2.0691,.0249;3.1029,.1331,.3351;3.9437,.3439,-.0775;-.4329,-1.9606,1.1467;-1.2114,-1.8297,.5414;-.3045,.5359,2.2958;-.1821,.5595,3.2488;-.3354,-.4056,2.0202;-.2185,-.3663,-2.3168;.5085,-.9249,-2.0056;-1.0265,-.7959,-1.9957;-.1773,1.9765,-1.2769;-.0689,2.6789,-1.9249;-.1724,1.0913,-1.7643;2.7338,-.674,-.0847; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228812/Gau-14838.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228812/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF22 gas 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 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 17 8 11 10 12 19 25 14 28 17 16 28 18 21 20 21 23 24 27 26 27 0.9965 0.9609 1.6484 1.6281 1.0369 1.4563 0.9609 0.9616 0.9619 0.9665 1.0137 1.031 1.5577 1.4873 0.9793 1.7416 1.8065 0.96 0.9817 0.9948 1.7862 0.9611 0.9815 0.9682 0.9698 1.5595 0.9618 1.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 4 4 10 5 5 14 13 4 4 16 6 6 6 14 14 18 10 10 20 23 23 24 12 12 26 13 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 28 3 18 18 8 11 11 10 12 12 14 28 28 17 16 28 28 14 18 21 18 21 21 20 21 21 24 27 27 26 27 27 15 107.5238 105.8012 123.6497 112.9486 109.766 105.6635 108.3538 110.505 107.9237 107.2535 118.9065 107.8512 164.9941 120.7817 112.986 109.0268 117.0347 107.0697 115.8074 103.9899 108.2585 103.046 117.0393 111.6582 107.8207 105.2806 113.7763 108.7435 118.2708 110.8341 108.3083 163.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 9 9 1 17 22 1 9 9 9 1 17 22 2 4 10 12 18 21 27 2 4 10 12 18 21 27 7 15 19 25 17 19 25 7 15 19 25 17 19 25 4 1 5 5 9 2 2 4 1 5 5 9 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.3331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1432 173.1373 175.1182 166.444 169.9539 173.3247 179.4234 183.8655 186.2025 172.5473 182.3703 188.7469 174.9066 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 3 3 18 18 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 10 10 5 28 5 14 13 13 13 4 16 6 6 14 14 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 22 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 14 14 28 28 17 17 17 28 28 19 19 19 19 19 19 25 25 25 25 8 11 8 11 6 14 21 6 14 21 16 28 16 28 20 21 20 21 26 27 26 27 17 17 15 15 6 18 21 13 13 10 20 10 20 10 20 12 26 12 26 115.1508 -129.763 -20.0569 95.0293 120.3385 -113.1602 -3.0505 -4.9296 121.5717 -128.3186 -162.5994 65.3781 81.705 -50.3175 86.3042 -38.8476 -156.8042 78.044 -93.521 33.6075 150.7716 -82.0999 -155.0933 75.7251 -163.7393 -41.4781 171.1851 53.3616 -55.7351 -17.88 -155.1293 150.4095 18.4309 14.6994 -117.2792 -93.0946 134.9269 -14.7227 118.2382 100.1879 -126.8511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 635.0310411928 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.21D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 30 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00259 0.00273 0.00375 0.00442 0.00523 0.00620 0.00797 0.00990 0.01166 0.01431 0.01806 0.02128 0.02177 0.02372 0.02745 0.02865 0.02912 0.03191 0.03384 0.03727 0.04197 0.04315 0.04685 0.04792 0.05211 0.05480 0.05782 0.06342 0.06418 0.06597 0.06913 0.07222 0.07674 0.08265 0.08778 0.08973 0.09717 0.10164 0.10902 0.11173 0.11449 0.11703 0.12438 0.12708 0.13264 0.14094 0.14458 0.15240 0.16303 0.16551 0.17535 0.18569 0.19443 0.28957 0.38129 0.38780 0.41544 0.45362 0.46473 0.47404 0.49103 0.50259 0.51099 0.51383 0.54099 0.54553 0.54916 0.55152 0.55256 0.55272 0.55432 0.55489 0.55953 0.59351 0.78111 1.77743 4.18305 -3.13396916e-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 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 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 1.87985 1.82127 3.23439 3.16513 1.94008 2.82165 1.82210 1.82323 1.82799 1.83308 1.90298 1.94728 3.03716 2.84884 1.85345 3.36124 3.48233 1.81758 1.85383 1.87576 3.40925 1.82275 1.86101 1.83595 1.84076 3.02858 1.82228 1.90193 1.88537 1.82741 2.18643 1.95522 1.97527 1.84327 1.89484 1.92533 1.89825 1.87155 2.10329 1.94577 2.83238 2.25381 2.06193 1.92523 2.03144 1.86491 2.01569 1.82501 1.88622 1.81812 2.07903 1.97861 1.88330 1.84236 2.08196 1.96099 2.10829 1.87283 1.90187 2.79170 2.86616 3.00224 3.04490 3.03285 2.85541 2.94202 2.98587 3.16042 3.20128 3.26019 3.00963 3.17751 3.29803 2.98779 2.18489 -2.08423 -0.20433 1.80974 2.07758 -1.99288 -0.07592 -0.12260 2.09012 -2.27611 -2.44044 1.02310 1.81158 -1.00806 1.64599 -0.61541 -2.58859 1.43319 -1.57376 0.63071 2.68511 -1.39361 -2.64173 1.30458 -3.03054 -0.81441 3.00541 0.95288 -0.97640 -0.17648 -3.03819 2.61195 0.21549 0.26248 -2.13397 -1.63348 2.25325 -0.33123 2.00650 1.77079 -2.17466 -0.00003 -0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00005 -0.00003 0.00003 0.00005 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 0.00002 0.00000 0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00006 0.00000 -0.00000 -0.00004 0.00005 -0.00003 0.00001 0.00002 0.00001 -0.00006 0.00002 0.00004 -0.00006 0.00006 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 -0.00004 0.00001 0.00004 0.00003 0.00004 0.00012 0.00013 0.00006 0.00002 -0.00001 0.00002 -0.00009 0.00012 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00003 -0.00004 -0.00009 -0.00002 -0.00000 0.00003 0.00005 -0.00000 -0.00000 -0.00003 -0.00003 0.00001 0.00005 0.00001 -0.00004 0.00002 0.00005 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00004 0.00005 0.00037 0.00043 0.00002 -0.00013 0.00004 0.00001 -0.00004 0.00009 0.00015 0.00019 -0.00056 -0.00062 0.00006 0.00058 0.00010 0.00002 0.00003 -0.00002 0.00053 0.00008 0.00000 0.00004 -0.00004 0.00072 0.00005 -0.00006 -0.00016 -0.00012 -0.00049 0.00007 -0.00005 0.00030 -0.00010 -0.00024 0.00045 0.00006 0.00002 0.00012 -0.00003 0.00107 0.00052 -0.00023 -0.00028 0.00010 -0.00025 0.00019 0.00007 0.00029 0.00008 -0.00004 -0.00023 0.00034 0.00006 0.00007 0.00024 0.00016 0.00011 -0.00038 -0.00051 -0.00025 0.00080 -0.00016 -0.00032 -0.00056 -0.00068 -0.00006 -0.00026 0.00003 0.00016 0.00022 0.00041 -0.00036 -0.00029 -0.00001 0.00050 0.00078 -0.00013 -0.00029 -0.00016 0.00060 0.00045 0.00058 0.00254 -0.00106 0.00224 -0.00135 -0.00001 0.00013 0.00010 0.00024 0.00002 0.00046 0.00001 0.00045 0.00063 0.00046 -0.00119 -0.00096 -0.00055 -0.00065 -0.00109 0.00187 -0.00143 -0.00016 -0.00014 0.00031 0.00033 0.00005 0.00008 -0.00059 0.00009 -0.00020 0.00049 -0.00009 -0.00004 -0.00001 0.00007 -0.00005 0.00013 -0.00003 0.00001 0.00008 -0.00011 -0.00007 -0.00003 -0.00008 -0.00006 -0.00004 -0.00014 -0.00010 -0.00001 -0.00005 0.00004 0.00003 -0.00005 0.00001 -0.00004 0.00007 -0.00013 -0.00004 -0.00002 0.00022 0.00002 -0.00016 0.00026 -0.00015 -0.00027 0.00022 0.00014 -0.00029 -0.00006 0.00000 -0.00006 0.00012 -0.00008 -0.00028 0.00035 -0.00001 -0.00008 0.00009 0.00000 -0.00001 -0.00001 0.00003 -0.00006 0.00030 -0.00033 -0.00015 -0.00003 -0.00002 -0.00001 -0.00006 0.00000 0.00020 0.00030 -0.00032 0.00014 0.00025 0.00004 0.00053 0.00014 -0.00009 -0.00024 0.00004 0.00013 -0.00003 0.00011 0.00009 -0.00014 0.00021 -0.00002 0.00016 0.00000 0.00003 -0.00013 -0.00029 -0.00026 -0.00005 -0.00003 0.00001 0.00003 0.00031 0.00001 0.00039 0.00008 -0.00002 -0.00011 -0.00023 -0.00033 0.00005 0.00015 -0.00050 -0.00065 -0.00006 0.00004 0.00005 0.00072 0.00076 0.00009 -0.00018 0.00004 -0.00024 0.00003 -0.00025 0.00040 0.00016 -0.00008 -0.00031 -0.00005 0.00001 0.00036 0.00049 -0.00003 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00008 0.00016 -0.00063 -0.00068 0.00002 0.00044 -0.00001 0.00002 -0.00001 0.00002 0.00056 0.00002 0.00000 0.00000 0.00003 0.00059 0.00001 -0.00008 0.00006 -0.00010 -0.00065 0.00032 -0.00020 0.00003 0.00013 -0.00010 0.00016 0.00000 0.00001 0.00008 0.00007 0.00086 0.00013 -0.00004 -0.00029 0.00002 -0.00015 0.00019 0.00006 0.00028 0.00012 -0.00011 0.00008 0.00002 -0.00009 0.00004 0.00022 0.00014 0.00005 -0.00033 -0.00031 0.00007 0.00049 -0.00002 -0.00007 -0.00053 -0.00015 0.00008 -0.00037 -0.00023 0.00020 0.00034 0.00040 -0.00024 -0.00020 -0.00015 0.00071 0.00076 0.00003 -0.00028 -0.00014 0.00047 0.00016 0.00031 0.00253 -0.00111 0.00229 -0.00135 0.00030 0.00013 0.00049 0.00032 0.00000 0.00035 -0.00023 0.00012 0.00070 0.00062 -0.00168 -0.00159 -0.00061 -0.00060 -0.00103 0.00258 -0.00064 -0.00007 -0.00032 0.00034 0.00008 0.00008 -0.00017 -0.00019 0.00026 -0.00027 0.00018 1.87981 1.82129 3.23476 3.16562 1.94005 2.82166 1.82212 1.82325 1.82803 1.83307 1.90306 1.94744 3.03652 2.84815 1.85347 3.36168 3.48232 1.81759 1.85382 1.87578 3.40981 1.82277 1.86101 1.83596 1.84079 3.02917 1.82229 1.90186 1.88544 1.82731 2.18578 1.95555 1.97508 1.84330 1.89497 1.92522 1.89841 1.87155 2.10330 1.94585 2.83245 2.25466 2.06206 1.92519 2.03115 1.86493 2.01554 1.82520 1.88627 1.81840 2.07915 1.97850 1.88338 1.84237 2.08187 1.96104 2.10851 1.87298 1.90192 2.79137 2.86585 3.00231 3.04539 3.03282 2.85535 2.94150 2.98572 3.16051 3.20091 3.25997 3.00983 3.17785 3.29842 2.98755 2.18469 -2.08437 -0.20362 1.81051 2.07761 -1.99317 -0.07606 -0.12213 2.09028 -2.27579 -2.43791 1.02200 1.81387 -1.00940 1.64629 -0.61527 -2.58811 1.43352 -1.57376 0.63106 2.68488 -1.39348 -2.64104 1.30520 -3.03222 -0.81600 3.00480 0.95228 -0.97743 -0.17390 -3.03883 2.61188 0.21517 0.26282 -2.13389 -1.63340 2.25308 -0.33142 2.00676 1.77052 -2.17449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000036 0.001752 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.414680e-07 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 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 17 8 11 10 12 19 25 14 28 17 16 28 18 21 20 21 23 24 27 26 27 0.9948 0.9638 1.7116 1.6749 1.0266 1.4932 0.9642 0.9648 0.9673 0.97 1.007 1.0305 1.6072 1.5075 0.9808 1.7787 1.8428 0.9618 0.981 0.9926 1.8041 0.9646 0.9848 0.9715 0.9741 1.6027 0.9643 1.0065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 2 2 3 2 2 8 4 4 10 5 5 14 13 4 4 16 6 6 6 14 14 18 10 10 20 23 23 24 12 12 26 13 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 28 3 18 18 8 11 11 10 12 12 14 28 28 17 16 28 28 14 18 21 18 21 21 20 21 21 24 27 27 26 27 27 15 108.024 104.7029 125.2732 112.026 113.1748 105.6118 108.5666 110.313 108.7618 107.2319 120.5097 111.4845 162.2834 129.1337 118.1398 110.3073 116.3927 106.8518 115.4906 104.5654 108.0722 104.1704 119.1198 113.3657 107.9053 105.5593 119.2874 112.3567 120.7964 107.3055 108.9691 159.9525 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 9 9 9 1 17 22 1 9 9 9 1 17 2 4 10 12 18 21 27 2 4 10 12 18 21 7 15 19 25 17 19 25 7 15 19 25 17 19 4 1 5 5 9 2 2 4 1 5 5 9 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.2186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 172.0158 174.4597 173.7694 163.6032 168.5656 171.0779 181.079 183.4197 186.7953 172.4392 182.0579 188.963 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 3 3 18 18 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 10 10 5 28 5 14 13 13 13 4 16 6 6 14 14 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 14 14 28 28 17 17 17 28 28 19 19 19 19 19 19 25 25 25 8 11 8 11 6 14 21 6 14 21 16 28 16 28 20 21 20 21 26 27 26 27 17 17 15 15 6 18 21 13 13 10 20 10 20 10 20 12 26 12 125.1848 -119.4173 -11.7072 103.6906 119.0368 -114.1837 -4.35 -7.0244 119.755 -130.4112 -139.8271 58.6195 103.7959 -57.7574 94.3083 -35.2602 -148.3155 82.116 -90.1697 36.137 153.8454 -79.8479 -151.3601 74.7469 -173.637 -46.6623 172.1973 54.5959 -55.9434 -10.1116 -174.0755 149.6536 12.3469 15.0391 -122.2676 -93.5916 129.1017 -18.978 114.9641 101.4588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 Grimme-D3(BJ) -0.0270816020 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:-2.3106,-1.2812,-.5578;-2.5419,-.3552,-.2714;-3.1328,-1.7352,-.7606;2.1018,1.1671,.5574;2.0114,-2.7597,-.9225;-.6222,-2.7331,1.687;-2.6197,1.1968,.2142;-2.3381,1.3191,1.1258;1.3004,1.7976,.7455;.7003,1.3551,1.4322;-2.0205,1.7364,-.3186;.747,1.944,-.112;1.6505,-1.9061,-.669;.979,-2.0691,.0249;3.1029,.1331,.3351;3.9437,.3439,-.0775;-.4329,-1.9606,1.1467;-1.2114,-1.8297,.5414;-.3045,.5359,2.2958;-.1821,.5595,3.2488;-.3354,-.4056,2.0201;-.2185,-.3663,-2.3168;.5085,-.9249,-2.0056;-1.0265,-.7959,-1.9957;-.1773,1.9765,-1.2769;-.0689,2.6788,-1.9249;-.1724,1.0913,-1.7643;2.7338,-.674,-.0847; 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0.8071051 0.6797048 0.6021721 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. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.08D-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 -6.80439517e-01 9.17246738e-01 7.85171225e-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 0.002185345 0.000631679 -0.001943393 -0.001444057 0.000287059 0.000086714 -0.002531694 -0.001794822 -0.000885346 -0.001694773 0.001476471 0.000404629 0.001232817 -0.003094459 -0.001001509 -0.000349243 -0.002464813 0.001878999 -0.001404963 -0.001620967 -0.000973628 0.001070116 0.000995047 0.003830065 -0.000350603 0.000467742 0.000672075 0.001121852 0.000856887 -0.001133583 0.002865610 0.002851773 -0.001999165 0.000988598 -0.000203435 0.001496551 -0.000340089 0.003990545 -0.001602708 -0.001946234 -0.001520334 0.001998814 -0.000024134 0.000679194 0.000664402 0.003515334 0.000140234 -0.000555371 0.002352139 0.002338800 -0.000457264 -0.001195528 -0.001128576 -0.000586653 -0.001289697 0.001871349 -0.001600631 -0.000325030 0.000112951 0.003420870 -0.000216192 -0.002726158 0.000128708 0.000020789 0.001478038 -0.000624238 0.002769059 -0.002672313 0.000847239 -0.002640619 -0.002453988 0.001134795 -0.002454032 0.000640636 0.000570053 -0.000105979 0.002253739 -0.001916135 0.000207544 0.000602690 -0.000679940 -0.000016337 -0.001994968 -0.001174349 0.003990545 0.001677351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.664585636101 -688.664595110981 -0.000009474880 -688.664595092867 0.000000018114 -688.664595236439 -0.000000143572 -688.664595241772 -0.000000005333 -688.664595241869 -0.000000000096 -688.664595241908 -0.000000000040 -688.664595242 7 6.864422892463e+02 -2.884564789187e+03 8.746542296333e+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) PT24948.500S Tue Aug 1 12:50:18 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 -0.785295 0.434735 0.340339 0.490137 0.326625 0.325541 -0.538940 0.288253 -0.608093 0.435556 0.311677 0.473708 -0.678163 0.356589 -0.663375 0.320400 -0.718710 0.415353 -0.699042 0.337886 0.383000 -0.596838 0.336773 0.327422 -0.801300 0.337459 0.457792 0.390511 1.00000 -19.32757 -19.29833 -19.29250 -19.28718 -19.28370 -19.28338 -19.27231 -19.25731 -19.25370 -1.23485 -1.18933 -1.18203 -1.17537 -1.17144 -1.16546 -1.16004 -1.14480 -1.13790 -0.73784 -0.73362 -0.71412 -0.70623 -0.70389 -0.69917 -0.69588 -0.68453 -0.66837 -0.66413 -0.60533 -0.58522 -0.57278 -0.56113 -0.55601 -0.54528 -0.53535 -0.53183 -0.51288 -0.49535 -0.49127 -0.48506 -0.48387 -0.47780 -0.47154 -0.45528 -0.44964 -0.14466 -0.10654 -0.10355 -0.09609 -0.07467 -0.07142 -0.04742 -0.03331 -0.03000 -0.02497 -0.01745 -0.01056 -0.00548 0.00021 0.00948 0.01627 0.02498 0.03231 0.03474 0.04521 0.04794 0.05390 0.06877 0.07496 0.08599 0.08734 0.08920 0.09544 0.09844 0.10285 0.10736 0.11263 0.11563 0.11758 0.12031 0.12716 0.13439 0.13784 0.14550 0.15536 0.16108 0.16355 0.17248 0.17644 0.17997 0.18787 0.20660 0.23897 0.26924 0.28121 0.29459 0.31890 0.32250 0.33416 0.34998 0.37522 0.38301 0.38738 0.39735 0.40048 0.40772 0.41591 0.42128 0.42842 0.44565 0.45112 0.45606 0.47121 0.48192 0.48999 0.50900 0.52277 0.53743 0.54394 0.77292 0.77583 0.78097 0.79203 0.80901 0.81632 0.83068 0.84195 0.85490 0.86010 0.87381 0.87764 0.88633 0.89436 0.90000 0.90516 0.90922 0.91638 0.92363 0.93399 0.93646 0.94656 0.95329 0.96515 0.97488 0.99484 1.02929 1.05900 1.09593 1.10801 1.11587 1.12358 1.14069 1.14992 1.15307 1.16796 1.18480 1.18956 1.22368 1.22866 1.24552 1.25266 1.27634 1.28552 1.29533 1.32143 1.32817 1.34468 1.35541 1.36247 1.36694 1.38993 1.39718 1.42423 1.44026 1.45138 1.45988 1.47623 1.48640 1.49723 1.53131 1.53581 1.56838 1.58326 1.59589 1.60688 1.63105 1.63369 1.65583 1.67414 1.71343 1.74042 1.78551 1.86842 1.87730 1.88480 1.89280 1.90077 1.91400 1.97107 1.99835 2.04823 2.07247 2.08833 2.10318 2.12655 2.15744 2.15980 2.18689 2.21414 2.22957 2.23969 2.25413 2.33910 2.36023 2.38761 2.39108 2.39708 2.42423 2.44690 2.45942 2.49891 2.52362 2.53329 2.56071 2.59845 2.61982 2.64644 2.65735 2.67489 2.69925 2.74195 2.91672 2.93330 2.93966 2.95235 2.96817 2.97564 2.98527 2.98969 2.99839 3.00302 3.01732 3.02963 3.04713 3.05042 3.06614 3.08413 3.12566 3.12954 3.14333 3.15240 3.16126 3.16781 3.19030 3.19893 3.21137 3.22583 3.47977 3.53622 3.54581 3.54828 3.56692 3.57112 3.59382 3.62038 3.62821 3.67720 3.68767 3.74619 3.75644 3.75881 3.76890 3.77107 3.78361 3.78901 3.80677 4.79803 4.83158 4.85947 4.86244 4.87150 4.88663 4.90784 4.91456 4.95338 5.16518 5.20332 5.24209 5.25664 5.27720 5.29742 5.33028 5.36192 5.48966 5.49751 5.51135 5.52201 5.53438 5.53803 5.54893 5.56516 5.59292 5.65965 49.71082 49.75333 49.75679 49.76254 49.76887 49.77664 49.79484 49.80942 49.81494 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 -0.767634 0.423072 0.348886 0.499477 0.330826 0.328658 -0.565088 0.299642 -0.576082 0.430385 0.319965 0.462377 -0.680110 0.354039 -0.705559 0.345130 -0.703622 0.391203 -0.721149 0.343416 0.388349 -0.622156 0.336378 0.335709 -0.792586 0.350414 0.452839 0.393221 1.00000 -8.06232684e-01 1.09172347e+00 8.22996232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0492 2.7749 2.0918 4.0343 -33.6290 -32.0585 -41.5801 3.2925 3.1666 5.6256 2.1268 3.6974 -5.8242 3.2925 3.1666 5.6256 -53.1607 38.9527 52.0597 -4.3411 38.0235 -19.2584 7.2376 -12.4342 -12.5747 6.4837 -658.9124 -603.1928 -477.2340 87.4502 -6.9042 -30.3940 73.6583 21.2807 33.8901 -263.4313 -282.2362 -146.4642 -20.8471 28.5993 3.4238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6645952 4.938E-9 2.339E-5 1.4694739,3.3404023,-4.8098762,2.5881911,-1.8774055,-3.8706732 C01 [X(H19O9)] 0.8334153 -1.0894038 0.7986315 -0.000037889 0.000032403 0.000003460 0.000013903 -0.000035606 -0.000022879 0.000012686 -0.000018337 0.000000444 0.000016290 -0.000036186 0.000000043 0.000002151 -0.000005757 0.000002178 -0.000006603 -0.000019546 -0.000004937 -0.000032662 0.000007951 -0.000040399 0.000031233 0.000021475 0.000041586 0.000016590 0.000002490 0.000017593 -0.000021714 -0.000026928 0.000006269 -0.000012291 -0.000023210 0.000012583 -0.000053557 0.000010850 -0.000044168 -0.000001826 0.000007677 -0.000024339 0.000016304 0.000021319 0.000020290 0.000004636 0.000023150 -0.000058672 0.000004547 0.000019508 0.000007823 0.000021446 0.000003315 0.000004040 -0.000037156 -0.000010173 0.000013975 0.000028735 0.000031962 0.000017228 -0.000009044 0.000010190 0.000000236 0.000014694 -0.000004047 -0.000020647 0.000043230 0.000035267 -0.000028717 -0.000004772 0.000002518 -0.000000040 -0.000039211 -0.000016774 0.000013275 0.000039959 0.000013366 0.000017913 -0.000006096 -0.000008461 0.000002095 0.000004126 -0.000003222 -0.000003057 -0.000007707 -0.000035192 0.000066825 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:-2.3581,-1.314,-.5943;-2.5704,-.39,-.2933;-3.1838,-1.7429,-.8456;2.0731,1.2396,.4792;1.9823,-2.8318,-.9338;-.6627,-2.7628,1.7485;-2.4711,1.1836,.2719;-2.0456,1.2313,1.1393;1.2788,1.853,.6957;.6917,1.391,1.371;-1.9519,1.7647,-.3058;.7258,2.0357,-.1544;1.6445,-1.9791,-.6364;.9815,-2.1575,.064;3.0826,.178,.1901;4.0304,.2635,.0509;-.476,-2.005,1.1813;-1.2508,-1.9062,.5688;-.3497,.5443,2.2551;-.3155,.615,3.2164;-.3722,-.4124,2.0225;-.1993,-.3698,-2.1612;.5377,-.9351,-1.8763;-1.0073,-.8209,-1.8572;-.2106,2.09,-1.3345;-.1145,2.7714,-2.0101;-.1883,1.1859,-1.7763;2.7632,-.6813,-.1591; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF22 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3581,-1.314,-.5943;-2.5704,-.39,-.2933;-3.1838,-1.7429,-.8456;2.0731,1.2396,.4792;1.9823,-2.8318,-.9338;-.6627,-2.7628,1.7485;-2.4711,1.1836,.2719;-2.0456,1.2313,1.1393;1.2788,1.853,.6957;.6917,1.391,1.371;-1.9519,1.7647,-.3058;.7258,2.0357,-.1544;1.6445,-1.9791,-.6364;.9815,-2.1575,.064;3.0826,.178,.1901;4.0304,.2635,.0509;-.476,-2.005,1.1813;-1.2508,-1.9062,.5688;-.3497,.5443,2.2551;-.3155,.615,3.2164;-.3722,-.4124,2.0225;-.1993,-.3698,-2.1612;.5377,-.9351,-1.8763;-1.0073,-.8209,-1.8572;-.2106,2.09,-1.3345;-.1145,2.7714,-2.0101;-.1883,1.1859,-1.7763;2.7632,-.6813,-.1591; Optimization basicity/ CONF22 gas 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/gas/CONF22/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 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 17 8 11 10 12 19 25 14 28 17 16 28 18 21 20 21 23 24 27 26 27 0.9948 0.9638 1.7116 1.6749 1.0266 1.4932 0.9642 0.9648 0.9673 0.97 1.007 1.0305 1.6072 1.5075 0.9808 1.7787 1.8428 0.9618 0.981 0.9926 1.8041 0.9646 0.9848 0.9715 0.9741 1.6027 0.9643 1.0065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 4 4 10 5 5 14 13 4 4 16 6 6 6 14 14 18 10 10 20 23 23 24 12 12 26 13 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 28 3 18 18 8 11 11 10 12 12 14 28 28 17 16 28 28 14 18 21 18 21 21 20 21 21 24 27 27 26 27 27 15 108.024 104.7029 125.2732 112.026 113.1748 105.6118 108.5666 110.313 108.7618 107.2319 120.5097 111.4845 162.2834 129.1337 118.1398 110.3073 116.3927 106.8518 115.4906 104.5654 108.0722 104.1704 119.1198 113.3657 107.9053 105.5593 119.2874 112.3567 120.7964 107.3055 108.9691 159.9525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 9 9 1 17 22 1 9 9 9 1 17 22 2 4 10 12 18 21 27 2 4 10 12 18 21 27 7 15 19 25 17 19 25 7 15 19 25 17 19 25 4 1 5 5 9 2 2 4 1 5 5 9 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 164.2186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.0158 174.4597 173.7694 163.6032 168.5656 171.0779 181.079 183.4197 186.7953 172.4392 182.0579 188.963 171.1877 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 3 3 18 18 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 10 10 5 28 5 14 13 13 13 4 16 6 6 14 14 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 22 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 14 14 28 28 17 17 17 28 28 19 19 19 19 19 19 25 25 25 25 8 11 8 11 6 14 21 6 14 21 16 28 16 28 20 21 20 21 26 27 26 27 17 17 15 15 6 18 21 13 13 10 20 10 20 10 20 12 26 12 26 125.1848 -119.4173 -11.7072 103.6906 119.0368 -114.1837 -4.35 -7.0244 119.755 -130.4112 -139.8271 58.6195 103.7959 -57.7574 94.3083 -35.2602 -148.3155 82.116 -90.1697 36.137 153.8454 -79.8479 -151.3601 74.7469 -173.637 -46.6623 172.1973 54.5959 -55.9434 -10.1116 -174.0755 149.6536 12.3469 15.0391 -122.2676 -93.5916 129.1017 -18.978 114.9641 101.4588 -124.5991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00029 0.00047 0.00070 0.00185 0.00235 0.00309 0.00390 0.00449 0.00560 0.00655 0.00701 0.00793 0.00858 0.00925 0.01010 0.01114 0.01136 0.01184 0.01314 0.01370 0.01465 0.01541 0.01591 0.01694 0.01862 0.01873 0.02041 0.02108 0.02182 0.02300 0.02412 0.02484 0.02683 0.02882 0.03117 0.03327 0.03478 0.03727 0.04164 0.04227 0.04954 0.05452 0.05844 0.06064 0.06226 0.06409 0.06892 0.07558 0.08380 0.08698 0.09215 0.09559 0.10461 0.11390 0.23809 0.29864 0.35084 0.35502 0.40145 0.41296 0.42841 0.43719 0.45968 0.46472 0.47484 0.47715 0.49282 0.50194 0.51595 0.53013 0.53178 0.53293 0.53320 0.53476 0.54198 0.77577 1.51288 1.89872 Angle between quadratic step and forces= 85.78 degrees. 1 2 3 0.00202908 0.00002385 0.00000000 0.00002416 0.00001330 0.00001330 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 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 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 1.87985 1.82127 3.23439 3.16513 1.94008 2.82165 1.82210 1.82323 1.82799 1.83308 1.90298 1.94728 3.03716 2.84884 1.85345 3.36124 3.48233 1.81758 1.85383 1.87576 3.40925 1.82275 1.86101 1.83595 1.84076 3.02858 1.82228 1.90193 1.88537 1.82741 2.18643 1.95522 1.97527 1.84327 1.89484 1.92533 1.89825 1.87155 2.10329 1.94577 2.83238 2.25381 2.06193 1.92523 2.03144 1.86491 2.01569 1.82501 1.88622 1.81812 2.07903 1.97861 1.88330 1.84236 2.08196 1.96099 2.10829 1.87283 1.90187 2.79170 2.86616 3.00224 3.04490 3.03285 2.85541 2.94202 2.98587 3.16042 3.20128 3.26019 3.00963 3.17751 3.29803 2.98779 2.18489 -2.08423 -0.20433 1.80974 2.07758 -1.99288 -0.07592 -0.12260 2.09012 -2.27611 -2.44044 1.02310 1.81158 -1.00806 1.64599 -0.61541 -2.58859 1.43319 -1.57376 0.63071 2.68511 -1.39361 -2.64173 1.30458 -3.03054 -0.81441 3.00541 0.95288 -0.97640 -0.17648 -3.03819 2.61195 0.21549 0.26248 -2.13397 -1.63348 2.25325 -0.33123 2.00650 1.77079 -2.17466 -0.00003 -0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00005 -0.00003 0.00003 0.00005 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 0.00002 0.00000 0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00006 0.00000 -0.00000 -0.00004 0.00005 -0.00003 0.00001 0.00002 0.00001 -0.00006 0.00002 0.00004 -0.00006 0.00006 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 -0.00004 0.00001 0.00004 0.00003 0.00004 0.00012 0.00013 0.00006 0.00002 -0.00001 0.00002 -0.00009 0.00012 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00003 -0.00004 -0.00009 -0.00002 -0.00000 0.00003 0.00005 -0.00000 -0.00000 -0.00003 -0.00003 0.00001 0.00005 0.00001 -0.00004 0.00002 0.00005 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00001 -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 -0.00023 -0.00001 0.00068 0.00147 -0.00022 -0.00008 0.00001 0.00002 0.00010 -0.00008 -0.00000 0.00052 -0.00067 -0.00196 -0.00002 0.00014 0.00023 -0.00008 -0.00010 0.00000 0.00047 -0.00001 -0.00001 -0.00002 0.00009 -0.00007 -0.00001 0.00001 0.00022 -0.00025 -0.00052 0.00082 -0.00023 -0.00022 0.00050 -0.00023 0.00017 -0.00012 0.00024 0.00144 0.00107 0.00355 0.00179 0.00099 0.00003 -0.00010 0.00128 0.00038 -0.00211 0.00061 0.00079 0.00044 0.00017 -0.00011 -0.00012 0.00019 -0.00009 -0.00053 0.00005 -0.00179 -0.00088 -0.00012 0.00119 -0.00046 -0.00027 -0.00014 -0.00024 0.00037 -0.00251 0.00019 0.00078 0.00064 -0.00006 -0.00024 0.00190 0.00181 0.00254 0.00244 0.00013 0.00008 -0.00201 0.00015 0.00010 -0.00198 0.01460 -0.00960 0.01422 -0.00998 0.00196 0.00009 0.00228 0.00041 0.00164 0.00082 0.00102 0.00020 0.00588 0.00449 -0.01828 -0.01674 -0.00477 -0.00493 -0.00494 0.02426 0.00330 0.00004 -0.00179 0.00099 -0.00085 0.00098 -0.00086 0.00036 -0.00014 0.00019 -0.00031 -0.00023 -0.00001 0.00068 0.00147 -0.00022 -0.00008 0.00001 0.00002 0.00010 -0.00008 0.00000 0.00052 -0.00067 -0.00196 -0.00002 0.00014 0.00023 -0.00008 -0.00010 0.00000 0.00047 -0.00001 -0.00001 -0.00002 0.00009 -0.00007 -0.00001 0.00001 0.00022 -0.00025 -0.00052 0.00082 -0.00023 -0.00022 0.00050 -0.00023 0.00016 -0.00011 0.00024 0.00143 0.00106 0.00347 0.00171 0.00091 0.00003 -0.00010 0.00128 0.00038 -0.00211 0.00061 0.00079 0.00044 0.00018 -0.00011 -0.00012 0.00019 -0.00009 -0.00053 0.00005 -0.00179 -0.00088 -0.00012 0.00118 -0.00046 -0.00027 -0.00014 -0.00024 0.00037 -0.00251 0.00019 0.00078 0.00064 -0.00005 -0.00024 0.00190 0.00181 0.00254 0.00244 0.00013 0.00008 -0.00201 0.00015 0.00010 -0.00199 0.01461 -0.00962 0.01423 -0.00999 0.00196 0.00009 0.00228 0.00041 0.00164 0.00082 0.00102 0.00020 0.00588 0.00449 -0.01828 -0.01673 -0.00477 -0.00493 -0.00494 0.02426 0.00330 0.00004 -0.00180 0.00099 -0.00085 0.00098 -0.00086 0.00036 -0.00014 0.00019 -0.00031 1.87962 1.82126 3.23508 3.16660 1.93986 2.82157 1.82211 1.82325 1.82809 1.83300 1.90298 1.94780 3.03649 2.84688 1.85343 3.36138 3.48255 1.81750 1.85374 1.87576 3.40972 1.82274 1.86100 1.83594 1.84085 3.02851 1.82227 1.90194 1.88560 1.82716 2.18591 1.95605 1.97505 1.84305 1.89535 1.92509 1.89842 1.87144 2.10353 1.94721 2.83344 2.25728 2.06364 1.92613 2.03147 1.86482 2.01697 1.82539 1.88411 1.81872 2.07982 1.97904 1.88348 1.84225 2.08184 1.96119 2.10820 1.87231 1.90192 2.78991 2.86527 3.00213 3.04608 3.03239 2.85514 2.94188 2.98563 3.16079 3.19877 3.26039 3.01041 3.17815 3.29797 2.98755 2.18679 -2.08242 -0.20179 1.81218 2.07771 -1.99280 -0.07793 -0.12245 2.09022 -2.27809 -2.42584 1.01349 1.82581 -1.01805 1.64795 -0.61532 -2.58631 1.43360 -1.57212 0.63153 2.68613 -1.39341 -2.63585 1.30907 -3.04881 -0.83114 3.00064 0.94795 -0.98133 -0.15222 -3.03489 2.61199 0.21370 0.26347 -2.13482 -1.63250 2.25239 -0.33086 2.00636 1.77098 -2.17498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000036 0.013728 0.002019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.361700e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.8308387451 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) -0.0271636792 0.000000 0.994776 0.000000 0.963776 1.584847 0.000000 5.225775 4.981389 6.187497 0.000000 4.610606 5.205748 5.280307 4.310609 0.000000 3.234515 3.665832 3.758413 5.011441 3.767709 0.000000 2.645958 1.674912 3.212639 4.549242 6.116336 4.585213 0.000000 3.095463 2.226272 3.752524 4.171259 6.085289 4.270380 0.967328 0.000000 4.992100 4.563478 5.934706 1.026646 5.009754 5.116928 3.832673 3.411002 0.000000 4.525536 4.072173 5.454696 1.651193 4.980967 4.385296 3.354677 2.751682 1.007012 0.000000 3.118713 2.241661 3.756545 4.134352 6.082758 5.136144 0.970025 1.543282 3.383583 3.152749 0.000000 4.574365 4.094928 5.480945 1.688297 5.087144 5.345509 3.335891 3.162533 1.030456 1.656328 2.695721 0.000000 4.057646 4.517539 4.838542 3.433409 0.964216 3.409569 5.269272 5.203512 4.073459 4.036709 5.201824 4.146667 0.000000 3.506746 3.983382 4.283508 3.592230 1.565887 2.430497 4.808927 4.669393 4.070775 3.792613 4.911674 4.206634 0.980804 0.000000 5.695801 5.701951 6.635489 1.493152 3.396044 5.010386 5.644528 5.320562 2.512883 2.929518 5.301834 3.020553 2.721116 3.144066 0.000000 6.611926 6.641996 7.541464 2.228765 3.839959 5.836547 6.569994 6.248142 3.242481 3.763131 6.178131 3.755421 3.345766 3.893224 0.961820 0.000000 2.678126 3.028031 3.392506 4.185454 3.346708 0.964813 3.869639 3.597073 4.266028 3.596145 4.312765 4.422171 2.793050 1.842768 4.290850 5.170240 0.000000 1.711568 2.187081 2.400728 4.577403 3.683418 1.572068 3.335248 3.286521 4.532853 3.910059 3.838188 4.468666 3.136976 2.302407 4.823468 5.732998 0.992610 0.000000 3.950418 3.506873 4.783035 3.083352 5.196675 3.360248 2.973487 2.143076 2.606968 1.607194 3.257982 3.030928 4.324930 3.724575 4.022284 4.911500 2.769083 3.108150 0.000000 4.734454 4.290969 5.503373 3.686131 5.863860 3.699287 3.693218 2.772604 3.229267 2.241037 4.050405 3.803279 5.041347 4.393925 4.571231 5.388033 3.321440 3.773791 0.964558 0.000000 3.406517 3.193005 4.231012 3.330121 4.487381 2.384078 3.164945 2.506388 3.101235 2.192798 3.557526 3.455032 3.686593 2.951814 3.954878 4.870965 1.804098 2.262041 0.984803 1.576164 0.000000 2.829638 3.018526 3.538783 3.837404 3.511055 4.607263 3.673371 4.106763 3.909908 4.046006 3.327113 3.266422 2.883461 3.088921 4.074242 4.815073 3.731277 3.304382 4.512346 5.468247 4.187406 0.000000 3.189435 3.530347 3.945122 3.554626 2.563744 4.233294 4.261013 4.523353 3.864975 3.997408 3.994143 3.438918 1.962718 2.335791 3.462032 4.165322 3.394274 3.181246 4.477095 5.391348 4.037499 0.971545 0.000000 1.913745 2.252711 2.571001 4.381047 3.719411 4.109801 3.270107 3.777395 4.346672 4.266159 3.159774 3.750179 3.140635 3.071224 4.681514 5.495046 3.303996 2.668763 4.382549 5.318066 3.952441 0.974090 1.549339 0.000000 4.092317 3.578170 4.875442 3.037802 5.403117 5.767079 2.917564 3.197613 2.529139 2.936396 2.048516 1.507540 4.526165 4.627952 4.101840 4.820981 4.813396 4.546928 3.910739 4.785173 4.190162 2.594982 3.163010 3.062929 0.000000 4.871211 4.355824 5.581678 3.650875 6.078749 6.712290 3.644469 4.002480 3.179052 3.739907 2.700772 2.165910 5.248645 5.458648 4.667747 5.264791 5.755818 5.460947 4.817349 5.657452 5.144339 3.145956 3.765823 3.704791 0.964310 0.000000 3.514955 3.218291 4.291520 3.194375 4.643651 5.314290 3.066975 3.457245 2.950956 3.274367 2.368046 2.046538 3.830883 3.991650 3.947276 4.689021 4.360271 4.023653 4.085281 5.026846 4.125385 1.602655 2.244057 2.169095 1.006459 1.604312 0.000000 5.178569 5.343263 6.079900 2.138583 2.415545 4.439439 5.573281 5.335614 3.058881 3.305589 5.313842 3.396034 1.778691 2.324565 0.981006 1.594490 3.747193 4.259460 4.125628 4.749005 3.829114 3.589158 2.822469 4.137640 4.231473 4.860942 3.848793 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:2.4283,1.2182,-.4622;2.5889,.273,-.197;3.28,1.6182,-.6708;-2.1456,-1.1678,.3711;-1.8257,2.9524,-.8549;.7314,2.6421,1.8948;2.4005,-1.3172,.294;1.9474,-1.3825,1.1461;-1.3872,-1.8268,.582;-.8001,-1.4229,1.2935;1.8729,-1.8475,-.3235;-.8179,-1.9983,-.2596;-1.5364,2.0725,-.5867;-.8873,2.1888,.1394;-3.0962,-.0483,.1017;-4.0423,-.0828,-.0678;.5273,1.9193,1.2891;1.3149,1.8108,.6948;.252,-.6655,2.2435;.1856,-.7763,3.1994;.3252,.2983,2.0548;.2767,.4459,-2.1297;-.4419,1.0324,-1.8406;1.095,.8448,-1.7832;.1502,-2.0453,-1.4143;.0434,-2.6914,-2.1221;.1827,-1.1228,-1.8155;-2.7274,.8094,-.1996; 0.8071051 0.6797048 0.6021721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.08D-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 -688.664595241914 -688.664595242 1 6.864422875846e+02 -2.884564787889e+03 8.746542299965e+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 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= 3.62D+01 9.59D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.23D+00 1.55D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D-02 1.38D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.79D-05 5.72D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.19D-08 1.80D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.35D-11 4.77D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.52D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.604 -0.004 77.485 0.067 0.632 72.620 89.280 0.770 91.624 0.163 0.878 87.139 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7939.700S Tue Aug 1 13:06:53 2023 -19.32757 -19.29833 -19.29250 -19.28718 -19.28370 -19.28338 -19.27231 -19.25731 -19.25370 -1.23485 -1.18933 -1.18203 -1.17537 -1.17144 -1.16546 -1.16004 -1.14480 -1.13790 -0.73784 -0.73362 -0.71412 -0.70623 -0.70389 -0.69917 -0.69588 -0.68453 -0.66837 -0.66413 -0.60533 -0.58522 -0.57278 -0.56113 -0.55601 -0.54528 -0.53535 -0.53183 -0.51288 -0.49535 -0.49127 -0.48506 -0.48387 -0.47780 -0.47154 -0.45528 -0.44964 -0.14466 -0.10654 -0.10355 -0.09609 -0.07467 -0.07142 -0.04742 -0.03331 -0.03000 -0.02497 -0.01745 -0.01056 -0.00548 0.00021 0.00948 0.01627 0.02498 0.03231 0.03474 0.04521 0.04794 0.05390 0.06877 0.07496 0.08599 0.08734 0.08920 0.09544 0.09844 0.10285 0.10736 0.11263 0.11563 0.11758 0.12031 0.12716 0.13439 0.13784 0.14550 0.15536 0.16108 0.16355 0.17248 0.17644 0.17997 0.18787 0.20660 0.23897 0.26924 0.28121 0.29459 0.31890 0.32250 0.33416 0.34998 0.37522 0.38301 0.38738 0.39735 0.40048 0.40772 0.41591 0.42128 0.42842 0.44565 0.45112 0.45606 0.47121 0.48192 0.48999 0.50900 0.52277 0.53743 0.54394 0.77292 0.77583 0.78097 0.79203 0.80901 0.81632 0.83068 0.84195 0.85490 0.86010 0.87381 0.87764 0.88633 0.89436 0.90000 0.90516 0.90922 0.91638 0.92363 0.93399 0.93646 0.94656 0.95329 0.96515 0.97488 0.99484 1.02929 1.05900 1.09593 1.10801 1.11587 1.12358 1.14069 1.14992 1.15307 1.16796 1.18480 1.18956 1.22368 1.22866 1.24552 1.25266 1.27634 1.28552 1.29533 1.32143 1.32817 1.34468 1.35541 1.36247 1.36694 1.38993 1.39718 1.42423 1.44026 1.45138 1.45988 1.47623 1.48640 1.49723 1.53131 1.53581 1.56838 1.58326 1.59589 1.60688 1.63105 1.63369 1.65583 1.67414 1.71343 1.74042 1.78551 1.86842 1.87730 1.88480 1.89280 1.90077 1.91400 1.97107 1.99835 2.04823 2.07247 2.08833 2.10318 2.12655 2.15744 2.15980 2.18689 2.21414 2.22957 2.23969 2.25413 2.33910 2.36023 2.38761 2.39108 2.39708 2.42423 2.44690 2.45942 2.49891 2.52362 2.53329 2.56071 2.59845 2.61982 2.64644 2.65735 2.67489 2.69925 2.74195 2.91672 2.93330 2.93966 2.95235 2.96817 2.97564 2.98527 2.98969 2.99839 3.00302 3.01732 3.02963 3.04713 3.05042 3.06614 3.08413 3.12566 3.12954 3.14333 3.15240 3.16126 3.16781 3.19030 3.19893 3.21137 3.22583 3.47977 3.53622 3.54581 3.54828 3.56692 3.57112 3.59382 3.62038 3.62821 3.67720 3.68767 3.74619 3.75644 3.75881 3.76890 3.77107 3.78361 3.78901 3.80677 4.79803 4.83158 4.85947 4.86244 4.87150 4.88663 4.90784 4.91456 4.95338 5.16518 5.20332 5.24209 5.25664 5.27720 5.29742 5.33028 5.36192 5.48966 5.49751 5.51135 5.52201 5.53438 5.53803 5.54893 5.56516 5.59292 5.65965 49.71082 49.75333 49.75679 49.76254 49.76887 49.77664 49.79484 49.80942 49.81494 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 -0.767634 0.423072 0.348886 0.499477 0.330826 0.328658 -0.565089 0.299642 -0.576082 0.430384 0.319965 0.462377 -0.680110 0.354039 -0.705559 0.345130 -0.703622 0.391203 -0.721149 0.343416 0.388349 -0.622156 0.336378 0.335709 -0.792586 0.350414 0.452839 0.393221 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 0.004324 0.054519 0.816157 0.004755 0.032792 0.016239 0.010616 0.049931 0.010667 1.00000 -8.06233075e-01 1.09172308e+00 8.22996571e-01 7.76035110e+01 -3.62956092e-03 7.74852207e+01 6.66368637e-02 6.31858704e-01 7.26203863e+01 -1.6695 -0.0008 -0.0006 -0.0004 3.7992 4.2120 47.1633 68.8110 78.2310 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 47.1626 68.8109 78.2305 79.4942 82.5009 88.7138 101.6405 116.2519 125.8774 145.0159 161.4062 169.0565 181.5131 193.3718 209.5424 248.4990 267.0570 286.0892 294.9704 307.5573 319.4312 342.4379 361.2860 363.0039 389.3222 405.1634 426.9962 458.4759 476.2127 495.8948 509.1029 533.9954 553.7359 583.0201 605.2626 615.8581 650.4576 663.8203 668.0302 726.0708 752.2440 780.7713 853.7291 919.9501 973.5033 1001.9711 1076.2290 1143.3908 1377.0191 1621.9600 1631.0907 1631.7349 1649.2691 1659.4390 1668.4567 1672.8529 1702.5212 1749.9317 1770.7992 2570.3475 2744.1398 3049.6523 3065.6380 3215.9597 3315.4024 3438.2663 3492.0015 3540.2908 3638.5907 3710.3871 3714.9078 3801.6092 3840.9687 3848.2671 3848.8267 3853.7436 3856.9276 3886.8027 8.5283 5.5845 5.9546 6.1466 5.7182 6.0662 5.2078 4.4739 4.5524 1.1894 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3581,-1.314,-.5943;-2.5704,-.39,-.2933;-3.1838,-1.7429,-.8456;2.0731,1.2396,.4792;1.9823,-2.8318,-.9338;-.6627,-2.7628,1.7485;-2.4711,1.1836,.2719;-2.0456,1.2313,1.1393;1.2788,1.853,.6957;.6917,1.391,1.371;-1.9519,1.7647,-.3058;.7258,2.0357,-.1544;1.6445,-1.9791,-.6364;.9815,-2.1575,.064;3.0826,.178,.1901;4.0304,.2635,.0509;-.476,-2.005,1.1813;-1.2508,-1.9062,.5688;-.3497,.5443,2.2551;-.3155,.615,3.2164;-.3722,-.4124,2.0225;-.1993,-.3698,-2.1612;.5377,-.9351,-1.8763;-1.0073,-.8209,-1.8572;-.2106,2.09,-1.3345;-.1145,2.7714,-2.0101;-.1883,1.1859,-1.7763;2.7632,-.6813,-.1591; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF22 gas 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 45 634.8308387451 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) -0.0271636792 0.000000 0.994776 0.000000 0.963776 1.584847 0.000000 5.225775 4.981389 6.187497 0.000000 4.610606 5.205748 5.280307 4.310609 0.000000 3.234515 3.665832 3.758413 5.011441 3.767709 0.000000 2.645958 1.674912 3.212639 4.549242 6.116336 4.585213 0.000000 3.095463 2.226272 3.752524 4.171259 6.085289 4.270380 0.967328 0.000000 4.992100 4.563478 5.934706 1.026646 5.009754 5.116928 3.832673 3.411002 0.000000 4.525536 4.072173 5.454696 1.651193 4.980967 4.385296 3.354677 2.751682 1.007012 0.000000 3.118713 2.241661 3.756545 4.134352 6.082758 5.136144 0.970025 1.543282 3.383583 3.152749 0.000000 4.574365 4.094928 5.480945 1.688297 5.087144 5.345509 3.335891 3.162533 1.030456 1.656328 2.695721 0.000000 4.057646 4.517539 4.838542 3.433409 0.964216 3.409569 5.269272 5.203512 4.073459 4.036709 5.201824 4.146667 0.000000 3.506746 3.983382 4.283508 3.592230 1.565887 2.430497 4.808927 4.669393 4.070775 3.792613 4.911674 4.206634 0.980804 0.000000 5.695801 5.701951 6.635489 1.493152 3.396044 5.010386 5.644528 5.320562 2.512883 2.929518 5.301834 3.020553 2.721116 3.144066 0.000000 6.611926 6.641996 7.541464 2.228765 3.839959 5.836547 6.569994 6.248142 3.242481 3.763131 6.178131 3.755421 3.345766 3.893224 0.961820 0.000000 2.678126 3.028031 3.392506 4.185454 3.346708 0.964813 3.869639 3.597073 4.266028 3.596145 4.312765 4.422171 2.793050 1.842768 4.290850 5.170240 0.000000 1.711568 2.187081 2.400728 4.577403 3.683418 1.572068 3.335248 3.286521 4.532853 3.910059 3.838188 4.468666 3.136976 2.302407 4.823468 5.732998 0.992610 0.000000 3.950418 3.506873 4.783035 3.083352 5.196675 3.360248 2.973487 2.143076 2.606968 1.607194 3.257982 3.030928 4.324930 3.724575 4.022284 4.911500 2.769083 3.108150 0.000000 4.734454 4.290969 5.503373 3.686131 5.863860 3.699287 3.693218 2.772604 3.229267 2.241037 4.050405 3.803279 5.041347 4.393925 4.571231 5.388033 3.321440 3.773791 0.964558 0.000000 3.406517 3.193005 4.231012 3.330121 4.487381 2.384078 3.164945 2.506388 3.101235 2.192798 3.557526 3.455032 3.686593 2.951814 3.954878 4.870965 1.804098 2.262041 0.984803 1.576164 0.000000 2.829638 3.018526 3.538783 3.837404 3.511055 4.607263 3.673371 4.106763 3.909908 4.046006 3.327113 3.266422 2.883461 3.088921 4.074242 4.815073 3.731277 3.304382 4.512346 5.468247 4.187406 0.000000 3.189435 3.530347 3.945122 3.554626 2.563744 4.233294 4.261013 4.523353 3.864975 3.997408 3.994143 3.438918 1.962718 2.335791 3.462032 4.165322 3.394274 3.181246 4.477095 5.391348 4.037499 0.971545 0.000000 1.913745 2.252711 2.571001 4.381047 3.719411 4.109801 3.270107 3.777395 4.346672 4.266159 3.159774 3.750179 3.140635 3.071224 4.681514 5.495046 3.303996 2.668763 4.382549 5.318066 3.952441 0.974090 1.549339 0.000000 4.092317 3.578170 4.875442 3.037802 5.403117 5.767079 2.917564 3.197613 2.529139 2.936396 2.048516 1.507540 4.526165 4.627952 4.101840 4.820981 4.813396 4.546928 3.910739 4.785173 4.190162 2.594982 3.163010 3.062929 0.000000 4.871211 4.355824 5.581678 3.650875 6.078749 6.712290 3.644469 4.002480 3.179052 3.739907 2.700772 2.165910 5.248645 5.458648 4.667747 5.264791 5.755818 5.460947 4.817349 5.657452 5.144339 3.145956 3.765823 3.704791 0.964310 0.000000 3.514955 3.218291 4.291520 3.194375 4.643651 5.314290 3.066975 3.457245 2.950956 3.274367 2.368046 2.046538 3.830883 3.991650 3.947276 4.689021 4.360271 4.023653 4.085281 5.026846 4.125385 1.602655 2.244057 2.169095 1.006459 1.604312 0.000000 5.178569 5.343263 6.079900 2.138583 2.415545 4.439439 5.573281 5.335614 3.058881 3.305589 5.313842 3.396034 1.778691 2.324565 0.981006 1.594490 3.747193 4.259460 4.125628 4.749005 3.829114 3.589158 2.822469 4.137640 4.231473 4.860942 3.848793 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:2.4283,1.2182,-.4622;2.5889,.273,-.197;3.28,1.6182,-.6708;-2.1456,-1.1678,.3711;-1.8257,2.9524,-.8549;.7314,2.6421,1.8948;2.4005,-1.3172,.294;1.9474,-1.3825,1.1461;-1.3872,-1.8268,.582;-.8001,-1.4229,1.2935;1.8729,-1.8475,-.3235;-.8179,-1.9983,-.2596;-1.5364,2.0725,-.5867;-.8873,2.1888,.1394;-3.0962,-.0483,.1017;-4.0423,-.0828,-.0678;.5273,1.9193,1.2891;1.3149,1.8108,.6948;.252,-.6655,2.2435;.1856,-.7763,3.1994;.3252,.2983,2.0548;.2767,.4459,-2.1297;-.4419,1.0324,-1.8406;1.095,.8448,-1.7832;.1502,-2.0453,-1.4143;.0434,-2.6914,-2.1221;.1827,-1.1228,-1.8155;-2.7274,.8094,-.1996; 0.8071051 0.6797048 0.6021721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.08D-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 -688.664595241896 -688.664595242 1 6.864422891178e+02 -2.884564788482e+03 8.746542290566e+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. PT95.200S Tue Aug 1 13:07:06 2023 -19.32757 -19.29833 -19.29250 -19.28718 -19.28370 -19.28338 -19.27231 -19.25731 -19.25370 -1.23485 -1.18933 -1.18203 -1.17537 -1.17144 -1.16546 -1.16004 -1.14480 -1.13790 -0.73784 -0.73362 -0.71412 -0.70623 -0.70389 -0.69917 -0.69588 -0.68453 -0.66837 -0.66413 -0.60533 -0.58522 -0.57278 -0.56113 -0.55601 -0.54528 -0.53535 -0.53183 -0.51288 -0.49535 -0.49127 -0.48506 -0.48387 -0.47780 -0.47154 -0.45528 -0.44964 -0.14466 -0.10654 -0.10355 -0.09609 -0.07467 -0.07142 -0.04742 -0.03331 -0.03000 -0.02497 -0.01745 -0.01056 -0.00548 0.00021 0.00948 0.01627 0.02498 0.03231 0.03474 0.04521 0.04794 0.05390 0.06877 0.07496 0.08599 0.08734 0.08920 0.09544 0.09844 0.10285 0.10736 0.11263 0.11563 0.11758 0.12031 0.12716 0.13439 0.13784 0.14550 0.15536 0.16108 0.16355 0.17248 0.17644 0.17997 0.18787 0.20660 0.23897 0.26924 0.28121 0.29459 0.31890 0.32250 0.33416 0.34998 0.37522 0.38301 0.38738 0.39735 0.40048 0.40772 0.41591 0.42128 0.42842 0.44565 0.45112 0.45606 0.47121 0.48192 0.48999 0.50900 0.52277 0.53743 0.54394 0.77292 0.77583 0.78097 0.79203 0.80901 0.81632 0.83068 0.84195 0.85490 0.86010 0.87381 0.87764 0.88633 0.89436 0.90000 0.90516 0.90922 0.91638 0.92363 0.93399 0.93646 0.94656 0.95329 0.96515 0.97488 0.99484 1.02929 1.05900 1.09593 1.10801 1.11587 1.12358 1.14069 1.14992 1.15307 1.16796 1.18480 1.18956 1.22368 1.22866 1.24552 1.25266 1.27634 1.28552 1.29533 1.32143 1.32817 1.34468 1.35541 1.36247 1.36694 1.38993 1.39718 1.42423 1.44026 1.45138 1.45988 1.47623 1.48640 1.49723 1.53131 1.53581 1.56838 1.58326 1.59589 1.60688 1.63105 1.63369 1.65583 1.67414 1.71343 1.74042 1.78551 1.86842 1.87730 1.88480 1.89280 1.90077 1.91400 1.97107 1.99835 2.04823 2.07247 2.08833 2.10318 2.12655 2.15744 2.15980 2.18689 2.21414 2.22957 2.23969 2.25413 2.33910 2.36023 2.38761 2.39108 2.39708 2.42423 2.44690 2.45942 2.49891 2.52362 2.53329 2.56071 2.59845 2.61982 2.64644 2.65735 2.67489 2.69925 2.74195 2.91672 2.93330 2.93966 2.95235 2.96817 2.97564 2.98527 2.98969 2.99839 3.00302 3.01732 3.02963 3.04713 3.05042 3.06614 3.08413 3.12566 3.12954 3.14333 3.15240 3.16126 3.16781 3.19030 3.19893 3.21137 3.22583 3.47977 3.53622 3.54581 3.54828 3.56692 3.57112 3.59382 3.62038 3.62821 3.67720 3.68767 3.74619 3.75644 3.75881 3.76890 3.77107 3.78361 3.78901 3.80677 4.79803 4.83158 4.85947 4.86244 4.87150 4.88663 4.90784 4.91456 4.95338 5.16518 5.20332 5.24209 5.25664 5.27720 5.29742 5.33028 5.36192 5.48966 5.49751 5.51135 5.52201 5.53438 5.53803 5.54893 5.56516 5.59292 5.65965 49.71082 49.75333 49.75679 49.76254 49.76887 49.77664 49.79484 49.80942 49.81494 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 -0.767634 0.423072 0.348886 0.499477 0.330826 0.328658 -0.565088 0.299642 -0.576082 0.430385 0.319965 0.462377 -0.680111 0.354039 -0.705558 0.345130 -0.703621 0.391203 -0.721149 0.343417 0.388349 -0.622156 0.336378 0.335709 -0.792586 0.350414 0.452839 0.393221 1.00000 -2.0492 2.7749 2.0918 4.0343 -33.6290 -32.0585 -41.5801 3.2925 3.1666 5.6256 2.1268 3.6974 -5.8242 3.2925 3.1666 5.6256 -53.1607 38.9527 52.0597 -4.3411 38.0235 -19.2584 7.2376 -12.4342 -12.5747 6.4837 -658.9123 -603.1928 -477.2340 87.4502 -6.9042 -30.3941 73.6583 21.2807 33.8901 -263.4313 -282.2362 -146.4642 -20.8471 28.5993 3.4238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF22 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6645952 RMSD=4.824e-09 Dipole=0.8334152,-1.089404,0.7986314 Quadrupole=1.4694753,3.3403996,-4.8098749,2.5881895,-1.8774055,-3.8706749 PG=C01 [X(H19O9)] 0 -2.3580801092 -1.3140158757 -0.5943163854 0 -2.5703996957 -0.389970494 -0.2932527111 0 -3.1837735719 -1.7428845078 -0.8456436391 0 2.0730910602 1.23959438 0.4792398525 0 1.9822788841 -2.8318161241 -0.933813792 0 -0.6627023869 -2.762766891 1.7485245283 0 -2.4710798519 1.1835736305 0.2719243755 0 -2.0455979813 1.2313091442 1.139340587 0 1.2788073699 1.8529816422 0.6957372581 0 0.6916631698 1.3910214874 1.3709610816 0 -1.9519378584 1.7646507601 -0.3058213073 0 0.7258405539 2.0357145344 -0.1543664361 0 1.6444691909 -1.979082495 -0.6364201517 0 0.9814555041 -2.1574648686 0.0639866633 0 3.0825596352 0.178044201 0.1901239667 0 4.0304099084 0.2634647921 0.0509081279 0 -0.476008864 -2.0049795239 1.1812784219 0 -1.2508387719 -1.9062112774 0.5687764146 0 -0.3497328794 0.5443060928 2.2550659221 0 -0.3154903094 0.6150214315 3.2164183468 0 -0.3721532522 -0.4123684786 2.0224530798 0 -0.199326936 -0.3697637009 -2.1611677403 0 0.5376736884 -0.9350842853 -1.8763134321 0 -1.0073354607 -0.8209327992 -1.8571614588 0 -0.210592461 2.0900132731 -1.3345456083 0 -0.1145268305 2.7714183169 -2.0100838044 0 -0.1882771717 1.1859486442 -1.7762800656 0 2.7632291588 -0.681282303 -0.1591012256 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 geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3581,-1.314,-.5943;-2.5704,-.39,-.2933;-3.1838,-1.7429,-.8456;2.0731,1.2396,.4792;1.9823,-2.8318,-.9338;-.6627,-2.7628,1.7485;-2.4711,1.1836,.2719;-2.0456,1.2313,1.1393;1.2788,1.853,.6957;.6917,1.391,1.371;-1.9519,1.7647,-.3058;.7258,2.0357,-.1544;1.6445,-1.9791,-.6364;.9815,-2.1575,.064;3.0826,.178,.1901;4.0304,.2635,.0509;-.476,-2.005,1.1813;-1.2508,-1.9062,.5688;-.3497,.5443,2.2551;-.3155,.615,3.2164;-.3722,-.4124,2.0225;-.1993,-.3698,-2.1612;.5377,-.9351,-1.8763;-1.0073,-.8209,-1.8572;-.2106,2.09,-1.3345;-.1145,2.7714,-2.0101;-.1883,1.1859,-1.7763;2.7632,-.6813,-.1591; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF22 gas 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 45 634.8308387451 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) -0.0271636792 0.000000 0.994776 0.000000 0.963776 1.584847 0.000000 5.225775 4.981389 6.187497 0.000000 4.610606 5.205748 5.280307 4.310609 0.000000 3.234515 3.665832 3.758413 5.011441 3.767709 0.000000 2.645958 1.674912 3.212639 4.549242 6.116336 4.585213 0.000000 3.095463 2.226272 3.752524 4.171259 6.085289 4.270380 0.967328 0.000000 4.992100 4.563478 5.934706 1.026646 5.009754 5.116928 3.832673 3.411002 0.000000 4.525536 4.072173 5.454696 1.651193 4.980967 4.385296 3.354677 2.751682 1.007012 0.000000 3.118713 2.241661 3.756545 4.134352 6.082758 5.136144 0.970025 1.543282 3.383583 3.152749 0.000000 4.574365 4.094928 5.480945 1.688297 5.087144 5.345509 3.335891 3.162533 1.030456 1.656328 2.695721 0.000000 4.057646 4.517539 4.838542 3.433409 0.964216 3.409569 5.269272 5.203512 4.073459 4.036709 5.201824 4.146667 0.000000 3.506746 3.983382 4.283508 3.592230 1.565887 2.430497 4.808927 4.669393 4.070775 3.792613 4.911674 4.206634 0.980804 0.000000 5.695801 5.701951 6.635489 1.493152 3.396044 5.010386 5.644528 5.320562 2.512883 2.929518 5.301834 3.020553 2.721116 3.144066 0.000000 6.611926 6.641996 7.541464 2.228765 3.839959 5.836547 6.569994 6.248142 3.242481 3.763131 6.178131 3.755421 3.345766 3.893224 0.961820 0.000000 2.678126 3.028031 3.392506 4.185454 3.346708 0.964813 3.869639 3.597073 4.266028 3.596145 4.312765 4.422171 2.793050 1.842768 4.290850 5.170240 0.000000 1.711568 2.187081 2.400728 4.577403 3.683418 1.572068 3.335248 3.286521 4.532853 3.910059 3.838188 4.468666 3.136976 2.302407 4.823468 5.732998 0.992610 0.000000 3.950418 3.506873 4.783035 3.083352 5.196675 3.360248 2.973487 2.143076 2.606968 1.607194 3.257982 3.030928 4.324930 3.724575 4.022284 4.911500 2.769083 3.108150 0.000000 4.734454 4.290969 5.503373 3.686131 5.863860 3.699287 3.693218 2.772604 3.229267 2.241037 4.050405 3.803279 5.041347 4.393925 4.571231 5.388033 3.321440 3.773791 0.964558 0.000000 3.406517 3.193005 4.231012 3.330121 4.487381 2.384078 3.164945 2.506388 3.101235 2.192798 3.557526 3.455032 3.686593 2.951814 3.954878 4.870965 1.804098 2.262041 0.984803 1.576164 0.000000 2.829638 3.018526 3.538783 3.837404 3.511055 4.607263 3.673371 4.106763 3.909908 4.046006 3.327113 3.266422 2.883461 3.088921 4.074242 4.815073 3.731277 3.304382 4.512346 5.468247 4.187406 0.000000 3.189435 3.530347 3.945122 3.554626 2.563744 4.233294 4.261013 4.523353 3.864975 3.997408 3.994143 3.438918 1.962718 2.335791 3.462032 4.165322 3.394274 3.181246 4.477095 5.391348 4.037499 0.971545 0.000000 1.913745 2.252711 2.571001 4.381047 3.719411 4.109801 3.270107 3.777395 4.346672 4.266159 3.159774 3.750179 3.140635 3.071224 4.681514 5.495046 3.303996 2.668763 4.382549 5.318066 3.952441 0.974090 1.549339 0.000000 4.092317 3.578170 4.875442 3.037802 5.403117 5.767079 2.917564 3.197613 2.529139 2.936396 2.048516 1.507540 4.526165 4.627952 4.101840 4.820981 4.813396 4.546928 3.910739 4.785173 4.190162 2.594982 3.163010 3.062929 0.000000 4.871211 4.355824 5.581678 3.650875 6.078749 6.712290 3.644469 4.002480 3.179052 3.739907 2.700772 2.165910 5.248645 5.458648 4.667747 5.264791 5.755818 5.460947 4.817349 5.657452 5.144339 3.145956 3.765823 3.704791 0.964310 0.000000 3.514955 3.218291 4.291520 3.194375 4.643651 5.314290 3.066975 3.457245 2.950956 3.274367 2.368046 2.046538 3.830883 3.991650 3.947276 4.689021 4.360271 4.023653 4.085281 5.026846 4.125385 1.602655 2.244057 2.169095 1.006459 1.604312 0.000000 5.178569 5.343263 6.079900 2.138583 2.415545 4.439439 5.573281 5.335614 3.058881 3.305589 5.313842 3.396034 1.778691 2.324565 0.981006 1.594490 3.747193 4.259460 4.125628 4.749005 3.829114 3.589158 2.822469 4.137640 4.231473 4.860942 3.848793 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:2.4283,1.2182,-.4622;2.5889,.273,-.197;3.28,1.6182,-.6708;-2.1456,-1.1678,.3711;-1.8257,2.9524,-.8549;.7314,2.6421,1.8948;2.4005,-1.3172,.294;1.9474,-1.3825,1.1461;-1.3872,-1.8268,.582;-.8001,-1.4229,1.2935;1.8729,-1.8475,-.3235;-.8179,-1.9983,-.2596;-1.5364,2.0725,-.5867;-.8873,2.1888,.1394;-3.0962,-.0483,.1017;-4.0423,-.0828,-.0678;.5273,1.9193,1.2891;1.3149,1.8108,.6948;.252,-.6655,2.2435;.1856,-.7763,3.1994;.3252,.2983,2.0548;.2767,.4459,-2.1297;-.4419,1.0324,-1.8406;1.095,.8448,-1.7832;.1502,-2.0453,-1.4143;.0434,-2.6914,-2.1221;.1827,-1.1228,-1.8155;-2.7274,.8094,-.1996; 0.8071051 0.6797048 0.6021721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.08D-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 -688.664595241896 -688.664595242 1 6.864422891178e+02 -2.884564788482e+03 8.746542290566e+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. PT1874.600S Tue Aug 1 13:11:32 2023 -19.32757 -19.29833 -19.29250 -19.28718 -19.28370 -19.28338 -19.27231 -19.25731 -19.25370 -1.23485 -1.18933 -1.18203 -1.17537 -1.17144 -1.16546 -1.16004 -1.14480 -1.13790 -0.73784 -0.73362 -0.71412 -0.70623 -0.70389 -0.69917 -0.69588 -0.68453 -0.66837 -0.66413 -0.60533 -0.58522 -0.57278 -0.56113 -0.55601 -0.54528 -0.53535 -0.53183 -0.51288 -0.49535 -0.49127 -0.48506 -0.48387 -0.47780 -0.47154 -0.45528 -0.44964 -0.14466 -0.10654 -0.10355 -0.09609 -0.07467 -0.07142 -0.04742 -0.03331 -0.03000 -0.02497 -0.01745 -0.01056 -0.00548 0.00021 0.00948 0.01627 0.02498 0.03231 0.03474 0.04521 0.04794 0.05390 0.06877 0.07496 0.08599 0.08734 0.08920 0.09544 0.09844 0.10285 0.10736 0.11263 0.11563 0.11758 0.12031 0.12716 0.13439 0.13784 0.14550 0.15536 0.16108 0.16355 0.17248 0.17644 0.17997 0.18787 0.20660 0.23897 0.26924 0.28121 0.29459 0.31890 0.32250 0.33416 0.34998 0.37522 0.38301 0.38738 0.39735 0.40048 0.40772 0.41591 0.42128 0.42842 0.44565 0.45112 0.45606 0.47121 0.48192 0.48999 0.50900 0.52277 0.53743 0.54394 0.77292 0.77583 0.78097 0.79203 0.80901 0.81632 0.83068 0.84195 0.85490 0.86010 0.87381 0.87764 0.88633 0.89436 0.90000 0.90516 0.90922 0.91638 0.92363 0.93399 0.93646 0.94656 0.95329 0.96515 0.97488 0.99484 1.02929 1.05900 1.09593 1.10801 1.11587 1.12358 1.14069 1.14992 1.15307 1.16796 1.18480 1.18956 1.22368 1.22866 1.24552 1.25266 1.27634 1.28552 1.29533 1.32143 1.32817 1.34468 1.35541 1.36247 1.36694 1.38993 1.39718 1.42423 1.44026 1.45138 1.45988 1.47623 1.48640 1.49723 1.53131 1.53581 1.56838 1.58326 1.59589 1.60688 1.63105 1.63369 1.65583 1.67414 1.71343 1.74042 1.78551 1.86842 1.87730 1.88480 1.89280 1.90077 1.91400 1.97107 1.99835 2.04823 2.07247 2.08833 2.10318 2.12655 2.15744 2.15980 2.18689 2.21414 2.22957 2.23969 2.25413 2.33910 2.36023 2.38761 2.39108 2.39708 2.42423 2.44690 2.45942 2.49891 2.52362 2.53329 2.56071 2.59845 2.61982 2.64644 2.65735 2.67489 2.69925 2.74195 2.91672 2.93330 2.93966 2.95235 2.96817 2.97564 2.98527 2.98969 2.99839 3.00302 3.01732 3.02963 3.04713 3.05042 3.06614 3.08413 3.12566 3.12954 3.14333 3.15240 3.16126 3.16781 3.19030 3.19893 3.21137 3.22583 3.47977 3.53622 3.54581 3.54828 3.56692 3.57112 3.59382 3.62038 3.62821 3.67720 3.68767 3.74619 3.75644 3.75881 3.76890 3.77107 3.78361 3.78901 3.80677 4.79803 4.83158 4.85947 4.86244 4.87150 4.88663 4.90784 4.91456 4.95338 5.16518 5.20332 5.24209 5.25664 5.27720 5.29742 5.33028 5.36192 5.48966 5.49751 5.51135 5.52201 5.53438 5.53803 5.54893 5.56516 5.59292 5.65965 49.71082 49.75333 49.75679 49.76254 49.76887 49.77664 49.79484 49.80942 49.81494 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 -0.767634 0.423072 0.348886 0.499477 0.330826 0.328658 -0.565088 0.299642 -0.576082 0.430385 0.319965 0.462377 -0.680111 0.354039 -0.705558 0.345130 -0.703621 0.391203 -0.721149 0.343417 0.388349 -0.622156 0.336378 0.335709 -0.792586 0.350414 0.452839 0.393221 1.00000 -2.0492 2.7749 2.0918 4.0343 -33.6290 -32.0585 -41.5801 3.2925 3.1666 5.6256 2.1268 3.6974 -5.8242 3.2925 3.1666 5.6256 -53.1607 38.9527 52.0597 -4.3411 38.0235 -19.2584 7.2376 -12.4342 -12.5747 6.4837 -658.9123 -603.1928 -477.2340 87.4502 -6.9042 -30.3941 73.6583 21.2807 33.8901 -263.4313 -282.2362 -146.4642 -20.8471 28.5993 3.4238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF22 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6645952 RMSD=4.824e-09 Dipole=0.8334152,-1.089404,0.7986314 Quadrupole=1.4694753,3.3403996,-4.8098749,2.5881895,-1.8774055,-3.8706749 PG=C01 [X(H19O9)] 0 -2.3580801092 -1.3140158757 -0.5943163854 0 -2.5703996957 -0.389970494 -0.2932527111 0 -3.1837735719 -1.7428845078 -0.8456436391 0 2.0730910602 1.23959438 0.4792398525 0 1.9822788841 -2.8318161241 -0.933813792 0 -0.6627023869 -2.762766891 1.7485245283 0 -2.4710798519 1.1835736305 0.2719243755 0 -2.0455979813 1.2313091442 1.139340587 0 1.2788073699 1.8529816422 0.6957372581 0 0.6916631698 1.3910214874 1.3709610816 0 -1.9519378584 1.7646507601 -0.3058213073 0 0.7258405539 2.0357145344 -0.1543664361 0 1.6444691909 -1.979082495 -0.6364201517 0 0.9814555041 -2.1574648686 0.0639866633 0 3.0825596352 0.178044201 0.1901239667 0 4.0304099084 0.2634647921 0.0509081279 0 -0.476008864 -2.0049795239 1.1812784219 0 -1.2508387719 -1.9062112774 0.5687764146 0 -0.3497328794 0.5443060928 2.2550659221 0 -0.3154903094 0.6150214315 3.2164183468 0 -0.3721532522 -0.4123684786 2.0224530798 0 -0.199326936 -0.3697637009 -2.1611677403 0 0.5376736884 -0.9350842853 -1.8763134321 0 -1.0073354607 -0.8209327992 -1.8571614588 0 -0.210592461 2.0900132731 -1.3345456083 0 -0.1145268305 2.7714183169 -2.0100838044 0 -0.1882771717 1.1859486442 -1.7762800656 0 2.7632291588 -0.681282303 -0.1591012256 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 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3581,-1.314,-.5943;-2.5704,-.39,-.2933;-3.1838,-1.7429,-.8456;2.0731,1.2396,.4792;1.9823,-2.8318,-.9338;-.6627,-2.7628,1.7485;-2.4711,1.1836,.2719;-2.0456,1.2313,1.1393;1.2788,1.853,.6957;.6917,1.391,1.371;-1.9519,1.7647,-.3058;.7258,2.0357,-.1544;1.6445,-1.9791,-.6364;.9815,-2.1575,.064;3.0826,.178,.1901;4.0304,.2635,.0509;-.476,-2.005,1.1813;-1.2508,-1.9062,.5688;-.3497,.5443,2.2551;-.3155,.615,3.2164;-.3722,-.4124,2.0225;-.1993,-.3698,-2.1612;.5377,-.9351,-1.8763;-1.0073,-.8209,-1.8572;-.2106,2.09,-1.3345;-.1145,2.7714,-2.0101;-.1883,1.1859,-1.7763;2.7632,-.6813,-.1591; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF22 gas 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 45 634.8308387451 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) -0.0271636792 0.000000 0.994776 0.000000 0.963776 1.584847 0.000000 5.225775 4.981389 6.187497 0.000000 4.610606 5.205748 5.280307 4.310609 0.000000 3.234515 3.665832 3.758413 5.011441 3.767709 0.000000 2.645958 1.674912 3.212639 4.549242 6.116336 4.585213 0.000000 3.095463 2.226272 3.752524 4.171259 6.085289 4.270380 0.967328 0.000000 4.992100 4.563478 5.934706 1.026646 5.009754 5.116928 3.832673 3.411002 0.000000 4.525536 4.072173 5.454696 1.651193 4.980967 4.385296 3.354677 2.751682 1.007012 0.000000 3.118713 2.241661 3.756545 4.134352 6.082758 5.136144 0.970025 1.543282 3.383583 3.152749 0.000000 4.574365 4.094928 5.480945 1.688297 5.087144 5.345509 3.335891 3.162533 1.030456 1.656328 2.695721 0.000000 4.057646 4.517539 4.838542 3.433409 0.964216 3.409569 5.269272 5.203512 4.073459 4.036709 5.201824 4.146667 0.000000 3.506746 3.983382 4.283508 3.592230 1.565887 2.430497 4.808927 4.669393 4.070775 3.792613 4.911674 4.206634 0.980804 0.000000 5.695801 5.701951 6.635489 1.493152 3.396044 5.010386 5.644528 5.320562 2.512883 2.929518 5.301834 3.020553 2.721116 3.144066 0.000000 6.611926 6.641996 7.541464 2.228765 3.839959 5.836547 6.569994 6.248142 3.242481 3.763131 6.178131 3.755421 3.345766 3.893224 0.961820 0.000000 2.678126 3.028031 3.392506 4.185454 3.346708 0.964813 3.869639 3.597073 4.266028 3.596145 4.312765 4.422171 2.793050 1.842768 4.290850 5.170240 0.000000 1.711568 2.187081 2.400728 4.577403 3.683418 1.572068 3.335248 3.286521 4.532853 3.910059 3.838188 4.468666 3.136976 2.302407 4.823468 5.732998 0.992610 0.000000 3.950418 3.506873 4.783035 3.083352 5.196675 3.360248 2.973487 2.143076 2.606968 1.607194 3.257982 3.030928 4.324930 3.724575 4.022284 4.911500 2.769083 3.108150 0.000000 4.734454 4.290969 5.503373 3.686131 5.863860 3.699287 3.693218 2.772604 3.229267 2.241037 4.050405 3.803279 5.041347 4.393925 4.571231 5.388033 3.321440 3.773791 0.964558 0.000000 3.406517 3.193005 4.231012 3.330121 4.487381 2.384078 3.164945 2.506388 3.101235 2.192798 3.557526 3.455032 3.686593 2.951814 3.954878 4.870965 1.804098 2.262041 0.984803 1.576164 0.000000 2.829638 3.018526 3.538783 3.837404 3.511055 4.607263 3.673371 4.106763 3.909908 4.046006 3.327113 3.266422 2.883461 3.088921 4.074242 4.815073 3.731277 3.304382 4.512346 5.468247 4.187406 0.000000 3.189435 3.530347 3.945122 3.554626 2.563744 4.233294 4.261013 4.523353 3.864975 3.997408 3.994143 3.438918 1.962718 2.335791 3.462032 4.165322 3.394274 3.181246 4.477095 5.391348 4.037499 0.971545 0.000000 1.913745 2.252711 2.571001 4.381047 3.719411 4.109801 3.270107 3.777395 4.346672 4.266159 3.159774 3.750179 3.140635 3.071224 4.681514 5.495046 3.303996 2.668763 4.382549 5.318066 3.952441 0.974090 1.549339 0.000000 4.092317 3.578170 4.875442 3.037802 5.403117 5.767079 2.917564 3.197613 2.529139 2.936396 2.048516 1.507540 4.526165 4.627952 4.101840 4.820981 4.813396 4.546928 3.910739 4.785173 4.190162 2.594982 3.163010 3.062929 0.000000 4.871211 4.355824 5.581678 3.650875 6.078749 6.712290 3.644469 4.002480 3.179052 3.739907 2.700772 2.165910 5.248645 5.458648 4.667747 5.264791 5.755818 5.460947 4.817349 5.657452 5.144339 3.145956 3.765823 3.704791 0.964310 0.000000 3.514955 3.218291 4.291520 3.194375 4.643651 5.314290 3.066975 3.457245 2.950956 3.274367 2.368046 2.046538 3.830883 3.991650 3.947276 4.689021 4.360271 4.023653 4.085281 5.026846 4.125385 1.602655 2.244057 2.169095 1.006459 1.604312 0.000000 5.178569 5.343263 6.079900 2.138583 2.415545 4.439439 5.573281 5.335614 3.058881 3.305589 5.313842 3.396034 1.778691 2.324565 0.981006 1.594490 3.747193 4.259460 4.125628 4.749005 3.829114 3.589158 2.822469 4.137640 4.231473 4.860942 3.848793 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:2.4283,1.2182,-.4622;2.5889,.273,-.197;3.28,1.6182,-.6708;-2.1456,-1.1678,.3711;-1.8257,2.9524,-.8549;.7314,2.6421,1.8948;2.4005,-1.3172,.294;1.9474,-1.3825,1.1461;-1.3872,-1.8268,.582;-.8001,-1.4229,1.2935;1.8729,-1.8475,-.3235;-.8179,-1.9983,-.2596;-1.5364,2.0725,-.5867;-.8873,2.1888,.1394;-3.0962,-.0483,.1017;-4.0423,-.0828,-.0678;.5273,1.9193,1.2891;1.3149,1.8108,.6948;.252,-.6655,2.2435;.1856,-.7763,3.1994;.3252,.2983,2.0548;.2767,.4459,-2.1297;-.4419,1.0324,-1.8406;1.095,.8448,-1.7832;.1502,-2.0453,-1.4143;.0434,-2.6914,-2.1221;.1827,-1.1228,-1.8155;-2.7274,.8094,-.1996; 0.8071051 0.6797048 0.6021721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.23D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.672450223960 -688.690861522108 -0.018411298148 -688.690952545001 -0.000091022893 -688.690993409093 -0.000040864091 -688.691001873270 -0.000008464177 -688.691002150609 -0.000000277339 -688.691002199502 -0.000000048893 -688.691002203103 -0.000000003601 -688.691002203167 -0.000000000064 -688.691002203 9 6.863731970745e+02 -2.884639240534e+03 8.747713661900e+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. PT2307.400S Tue Aug 1 13:16:21 2023 -19.32710 -19.29707 -19.29064 -19.28577 -19.28286 -19.28284 -19.27100 -19.25775 -19.25358 -1.23343 -1.18714 -1.18003 -1.17367 -1.16955 -1.16377 -1.15821 -1.14363 -1.13648 -0.73642 -0.73207 -0.71187 -0.70451 -0.70159 -0.69741 -0.69381 -0.68238 -0.66747 -0.66284 -0.60467 -0.58418 -0.57205 -0.56016 -0.55555 -0.54459 -0.53547 -0.53203 -0.51276 -0.49483 -0.49005 -0.48473 -0.48367 -0.47750 -0.47070 -0.45597 -0.45038 -0.14463 -0.10707 -0.10409 -0.09703 -0.07558 -0.07166 -0.04821 -0.03402 -0.03035 -0.02485 -0.01717 -0.01169 -0.00561 -0.00023 0.00875 0.01487 0.02406 0.03087 0.03340 0.04335 0.04690 0.05215 0.06757 0.07017 0.08099 0.08292 0.08557 0.09052 0.09506 0.09787 0.10435 0.10991 0.11388 0.11458 0.11741 0.12595 0.13325 0.13484 0.14283 0.15119 0.15410 0.16035 0.16686 0.17057 0.17249 0.18082 0.19899 0.22240 0.25898 0.26784 0.28251 0.30451 0.31456 0.31893 0.32621 0.33030 0.34100 0.35456 0.35904 0.36265 0.37252 0.37725 0.38589 0.39027 0.40320 0.40649 0.41018 0.41716 0.42414 0.42887 0.43602 0.44820 0.45947 0.46601 0.47020 0.48484 0.49298 0.51182 0.53008 0.53526 0.53700 0.54624 0.55608 0.56445 0.58261 0.60072 0.60537 0.62998 0.63619 0.63870 0.67693 0.68704 0.69040 0.69994 0.70794 0.71862 0.72363 0.72445 0.73129 0.73751 0.74648 0.74994 0.75322 0.76015 0.78389 0.78618 0.78879 0.80151 0.80313 0.80716 0.81105 0.81666 0.82784 0.83196 0.84698 0.85275 0.85617 0.86490 0.86632 0.87582 0.88000 0.89573 0.90325 0.90495 0.91494 0.92573 0.93036 0.94014 0.94468 0.95388 0.97421 0.98165 0.98785 0.99999 1.00199 1.00747 1.02275 1.02640 1.04350 1.04873 1.05867 1.06384 1.08147 1.09231 1.09549 1.10393 1.10687 1.12257 1.12961 1.13952 1.15787 1.16829 1.17666 1.18283 1.19362 1.19853 1.22275 1.23162 1.24052 1.25014 1.25869 1.26256 1.27554 1.29563 1.29738 1.31503 1.32685 1.34992 1.35549 1.38113 1.38512 1.38755 1.40357 1.40765 1.41832 1.44253 1.46095 1.46914 1.48609 1.49131 1.51772 1.52809 1.53633 1.54608 1.55472 1.57173 1.57783 1.59848 1.61860 1.63790 1.66629 1.67214 1.70791 1.72229 1.74912 1.77511 1.78264 1.81928 1.83544 1.86399 1.90321 1.91260 1.97996 2.01294 2.02962 2.05718 2.07138 2.10057 2.11202 2.12679 2.14788 2.19700 2.54398 2.56813 2.59003 2.59371 2.60562 2.62791 2.63838 2.65637 2.67186 2.69275 2.70745 2.72461 2.74764 2.75628 2.77137 2.84352 2.86694 2.88688 2.91018 2.93113 2.96307 2.99906 3.01399 3.01855 3.04372 3.06270 3.08035 3.08170 3.09744 3.11019 3.12704 3.13447 3.15516 3.17113 3.17471 3.18789 3.19313 3.19964 3.21637 3.22374 3.24059 3.24223 3.26017 3.27454 3.27677 3.28379 3.28848 3.29801 3.30503 3.32186 3.32675 3.33817 3.34435 3.36387 3.37184 3.37410 3.37563 3.39414 3.40969 3.41307 3.42223 3.43078 3.45066 3.49184 3.62228 3.63845 3.64589 3.69095 3.70188 3.70500 3.72972 3.76421 3.77799 3.82832 3.84879 3.87772 3.88659 3.89522 3.93143 3.94780 3.94956 3.96396 3.97426 3.97914 4.00301 4.01693 4.02801 4.03988 4.04481 4.06693 4.13172 4.15552 4.18178 4.19636 4.20072 4.20810 4.22094 4.23165 4.24200 4.25339 4.27674 4.28263 4.46544 4.47648 4.49193 4.49925 4.50943 4.51580 4.53781 4.57378 4.59090 4.65766 4.67332 4.68197 4.69173 4.69519 4.71525 4.73758 4.74746 4.76177 4.77311 4.87208 4.94133 4.98604 4.99520 5.00364 5.02109 5.02427 5.03527 5.04741 5.04809 5.05295 5.05794 5.07645 5.08759 5.09323 5.10199 5.10284 5.11208 5.12398 5.13483 5.14722 5.15565 5.16516 5.16961 5.17763 5.19800 5.21308 5.22240 5.23314 5.24266 5.25597 5.26834 5.28696 5.29013 5.29792 5.31234 5.31649 5.32837 5.33532 5.36269 5.38473 5.38989 5.40116 5.40592 5.41363 5.41646 5.41925 5.42505 5.43001 5.43889 5.46383 5.47008 5.48483 5.50511 5.51627 5.52717 5.55859 5.58327 5.59376 5.60529 5.61656 5.62719 5.63357 5.64694 5.65337 5.66647 5.68118 5.68892 5.69714 5.73130 5.75602 6.55320 6.62005 6.74960 6.78570 6.81537 6.81975 6.82455 6.83816 6.85868 6.87072 6.88428 6.89131 6.89969 6.90223 6.93176 6.93619 6.95892 6.98141 7.02836 14.19264 14.19928 14.21597 14.22394 14.22952 14.23339 14.24111 14.25256 14.26026 14.26579 14.27001 14.27326 14.28036 14.28215 14.28787 14.29634 14.30765 14.31024 14.31526 14.32332 14.33466 14.33678 14.34565 14.35492 14.36683 14.38235 14.39428 14.51974 14.52445 14.53053 14.53403 14.54513 14.55998 14.56495 14.56918 14.68848 14.74393 14.86086 14.88191 14.88637 14.90078 14.90525 14.91530 14.95548 14.96053 49.83473 49.85062 49.86037 49.89804 49.90601 49.91296 49.93423 49.93641 49.95742 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 -0.742491 0.460787 0.301076 0.524543 0.284815 0.291960 -0.524880 0.260045 -0.698353 0.498521 0.276985 0.536199 -0.645826 0.383876 -0.625541 0.263264 -0.728255 0.439575 -0.691102 0.298549 0.412038 -0.618529 0.311780 0.315961 -0.780809 0.299872 0.510181 0.385760 1.00000 -1.9967 2.5394 2.0163 3.8080 -33.2202 -31.9042 -41.2329 3.2152 2.9586 5.3218 2.2322 3.5482 -5.7805 3.2152 2.9586 5.3218 -51.2774 36.7992 50.2838 -4.3600 36.2075 -18.6236 7.0249 -12.4040 -12.2925 6.5102 -655.4165 -602.5387 -473.9378 85.2573 -7.8533 -28.6370 72.4921 20.7855 32.3576 -261.4713 -281.2402 -146.2157 -21.8477 27.5668 3.0605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF22 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6910022 RMSD=7.707e-09 Dipole=0.809255,-0.9965477,0.772352 Quadrupole=1.5447393,3.204088,-4.7488272,2.5269368,-1.734988,-3.6471378 PG=C01 [X(H19O9)] 0 -2.3580801092 -1.3140158757 -0.5943163854 0 -2.5703996957 -0.389970494 -0.2932527111 0 -3.1837735719 -1.7428845078 -0.8456436391 0 2.0730910602 1.23959438 0.4792398525 0 1.9822788841 -2.8318161241 -0.933813792 0 -0.6627023869 -2.762766891 1.7485245283 0 -2.4710798519 1.1835736305 0.2719243755 0 -2.0455979813 1.2313091442 1.139340587 0 1.2788073699 1.8529816422 0.6957372581 0 0.6916631698 1.3910214874 1.3709610816 0 -1.9519378584 1.7646507601 -0.3058213073 0 0.7258405539 2.0357145344 -0.1543664361 0 1.6444691909 -1.979082495 -0.6364201517 0 0.9814555041 -2.1574648686 0.0639866633 0 3.0825596352 0.178044201 0.1901239667 0 4.0304099084 0.2634647921 0.0509081279 0 -0.476008864 -2.0049795239 1.1812784219 0 -1.2508387719 -1.9062112774 0.5687764146 0 -0.3497328794 0.5443060928 2.2550659221 0 -0.3154903094 0.6150214315 3.2164183468 0 -0.3721532522 -0.4123684786 2.0224530798 0 -0.199326936 -0.3697637009 -2.1611677403 0 0.5376736884 -0.9350842853 -1.8763134321 0 -1.0073354607 -0.8209327992 -1.8571614588 0 -0.210592461 2.0900132731 -1.3345456083 0 -0.1145268305 2.7714183169 -2.0100838044 0 -0.1882771717 1.1859486442 -1.7762800656 0 2.7632291588 -0.681282303 -0.1591012256