Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization basicity/ CONF83 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:-2.6675,-.468,-.844;-2.9678,.4392,-.9751;-1.9945,-.6189,-1.5274;-.409,.3458,1.4398;1.6068,-2.211,.0625;3.4569,-2.8001,1.7489;-2.7534,2.5611,-1.3694;-3.153,3.1653,-.7376;.1905,1.1552,1.3369;1.1438,.9173,1.5804;-3.0484,2.8601,-2.2342;.1232,1.5041,.3206;.7347,-2.2172,-.3501;.0899,-2.1254,.3626;-1.3235,-.9131,1.3276;-1.9353,-.7692,.5454;3.3505,-2.0784,1.1221;4.1179,-2.1189,.5435;2.5969,.5195,1.8903;3.0522,.869,2.659;2.9321,-.376,1.7167;-.1562,-.5495,-2.1891;.0774,-.8002,-3.0861;.2703,-1.2047,-1.5795;-.0188,1.8625,-.9952;-.8907,2.2601,-1.1651;.0313,1.0555,-1.5579;-1.8667,-1.1761,2.0754; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228819/Gau-18264.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228819/" 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/ CONF83 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 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 9 15 13 17 8 11 26 10 12 19 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9646 0.9709 1.5991 1.0125 1.56 0.9648 0.9618 0.9613 0.9614 1.8979 1.0123 1.0766 1.5381 1.3711 0.9654 1.659 1.0034 0.961 0.9619 1.8512 0.9593 0.9718 0.9602 0.9913 1.7348 0.9732 0.9852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 7 22 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 16 16 11 26 26 10 12 12 14 24 24 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 25 25 105.4466 115.9629 105.363 105.5534 115.914 116.5765 110.1984 108.5416 111.2305 106.7021 124.472 107.5781 107.3281 119.7532 107.5251 105.7873 120.3815 114.3462 121.034 121.881 108.3741 107.2968 123.7162 109.9515 111.5448 109.196 106.2893 164.3328 163.7879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 9 9 1 17 13 9 9 9 1 17 13 4 10 12 16 21 24 4 10 12 16 21 24 15 19 25 15 19 22 15 19 25 15 19 22 5 5 1 12 1 4 5 5 1 12 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.4877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7338 175.8323 171.7559 170.3018 170.4268 189.1604 178.6416 181.4096 186.51 184.45 186.8008 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 2 2 3 3 8 10 10 12 12 8 11 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 23 24 12 27 12 26 1 1 1 1 7 9 9 9 9 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 25 25 25 25 15 15 15 15 11 15 15 15 15 26 26 19 19 19 19 25 25 25 25 22 22 22 22 19 19 19 19 27 27 26 26 27 27 4 28 4 28 26 16 28 16 28 25 25 20 21 20 21 26 27 26 27 23 27 23 27 10 20 10 20 25 25 7 7 22 22 -40.6192 90.6941 73.1683 -155.5184 130.2752 -141.4325 95.7724 -22.1678 -144.9629 112.6913 -122.1118 -112.9986 31.3266 127.5627 -88.1121 71.3595 -44.6867 -168.2416 75.7121 85.2241 -55.2548 -151.7526 67.7685 -104.7292 45.1161 124.3415 -85.8133 167.6551 -63.845 -64.7462 54.1782 41.5747 -78.8795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 606.0936555888 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00137 0.00220 0.00321 0.00332 0.00472 0.00560 0.00597 0.00944 0.01104 0.01319 0.01354 0.01537 0.01985 0.02140 0.02280 0.02648 0.02793 0.02967 0.03043 0.03094 0.03588 0.03689 0.03977 0.04070 0.04392 0.04707 0.05055 0.05494 0.05972 0.06528 0.06956 0.07316 0.07703 0.08554 0.09475 0.10260 0.10396 0.11895 0.12047 0.12638 0.13742 0.14093 0.14823 0.15732 0.15851 0.15983 0.16184 0.16499 0.17136 0.19848 0.22908 0.27322 0.32055 0.33134 0.38893 0.44107 0.45378 0.48713 0.49885 0.51517 0.53241 0.53498 0.54362 0.54517 0.54698 0.54794 0.55080 0.55200 0.55237 0.55261 0.55493 0.55629 0.60446 0.84008 1.52636 1.91404 2.07825 -4.90108094e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 1.83170 1.84123 3.09576 1.90489 3.02925 1.82950 1.82495 1.82452 1.82478 3.61794 1.90541 2.00858 2.96247 2.67466 1.83289 3.23226 1.89243 1.82073 1.82496 3.50588 1.81801 1.84144 1.81973 1.86584 3.36776 1.84113 1.85763 1.84317 2.07524 1.89232 1.83926 2.04841 2.05395 1.91367 1.89529 1.95460 1.89426 2.34691 2.00129 1.85075 2.16018 1.88764 1.84476 2.06349 2.05605 2.18790 2.19381 1.89884 1.88247 2.22976 1.82873 1.97321 1.93790 1.85430 2.84214 2.83177 3.04205 3.11173 3.08630 2.93999 2.93841 2.82869 3.32421 3.19419 3.13363 3.26544 3.08999 3.22567 -0.74375 1.62552 1.29638 -2.61754 2.32223 -2.44992 1.63911 -0.36766 -2.56181 1.97272 -2.08510 -2.34747 0.85238 1.83836 -1.24498 1.21911 -0.84681 -2.95423 1.26303 1.08700 -1.37401 -2.51922 1.30296 -2.05151 1.13001 1.90803 -1.19364 2.99215 -1.06991 -1.15907 0.97069 0.68878 -1.46328 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00000 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00007 0.00002 -0.00016 -0.00001 -0.00001 -0.00001 -0.00001 0.00026 0.00002 -0.00019 -0.00011 0.00045 -0.00001 0.00013 -0.00000 -0.00001 -0.00000 -0.00009 -0.00001 -0.00001 -0.00000 -0.00002 0.00008 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00009 0.00000 0.00005 0.00006 -0.00005 -0.00002 0.00010 0.00009 -0.00003 0.00006 -0.00002 0.00001 0.00007 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00031 0.00006 0.00008 -0.00013 -0.00002 -0.00014 0.00005 0.00011 0.00011 -0.00002 0.00006 0.00003 -0.00016 -0.00009 -0.00017 0.00011 -0.00011 0.00017 0.00006 -0.00014 -0.00014 -0.00014 -0.00014 0.00012 0.00026 0.00029 0.00029 0.00033 0.00055 0.00064 -0.00001 -0.00082 -0.00012 -0.00093 -0.00010 -0.00004 -0.00007 -0.00001 -0.00065 -0.00031 -0.00006 0.00028 0.00083 0.00019 0.00072 0.00008 0.00025 0.00003 -0.00022 -0.00035 -0.00014 -0.00015 0.00001 0.00001 -0.00012 -0.00002 0.00023 0.00001 0.00000 0.00000 0.00000 0.00034 -0.00001 0.00003 0.00016 -0.00001 0.00000 -0.00013 0.00003 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00003 0.00007 0.00001 0.00002 0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00000 -0.00007 0.00008 -0.00011 0.00001 -0.00009 0.00006 -0.00017 0.00004 -0.00003 -0.00001 0.00021 -0.00006 -0.00002 0.00000 -0.00001 0.00002 0.00014 -0.00014 -0.00016 -0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00013 0.00003 0.00010 0.00002 0.00035 0.00016 0.00002 -0.00022 0.00006 0.00013 -0.00019 0.00004 -0.00004 0.00012 0.00005 -0.00002 -0.00014 0.00008 -0.00030 -0.00008 0.00008 0.00006 -0.00022 0.00008 -0.00015 0.00015 0.00011 0.00019 0.00009 0.00017 -0.00003 -0.00003 0.00001 0.00001 0.00011 0.00047 -0.00005 0.00032 0.00032 0.00031 -0.00002 -0.00012 -0.00018 0.00001 0.00000 -0.00000 -0.00019 0.00001 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00060 0.00001 -0.00016 0.00005 0.00044 -0.00001 0.00000 0.00003 0.00000 -0.00000 -0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00015 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00000 0.00007 -0.00000 -0.00002 0.00014 -0.00016 -0.00001 0.00001 0.00014 -0.00020 0.00010 -0.00005 -0.00000 0.00028 -0.00004 -0.00001 0.00004 0.00001 0.00002 -0.00017 -0.00007 -0.00008 -0.00014 -0.00000 -0.00012 0.00001 0.00006 -0.00002 0.00001 0.00016 0.00005 0.00019 0.00007 -0.00016 -0.00011 -0.00005 0.00030 -0.00013 -0.00010 -0.00018 -0.00001 -0.00009 0.00010 0.00011 0.00037 -0.00001 0.00025 0.00062 0.00070 -0.00022 -0.00074 -0.00027 -0.00078 0.00001 0.00015 0.00002 0.00016 -0.00069 -0.00033 -0.00006 0.00030 0.00094 0.00067 0.00067 0.00040 0.00056 0.00035 -0.00024 -0.00047 -0.00032 -0.00014 1.83171 1.84123 3.09557 1.90490 3.02931 1.82951 1.82495 1.82452 1.82478 3.61854 1.90542 2.00842 2.96251 2.67510 1.83288 3.23226 1.89246 1.82073 1.82496 3.50578 1.81801 1.84143 1.81974 1.86584 3.36791 1.84112 1.85764 1.84318 2.07527 1.89236 1.83926 2.04848 2.05395 1.91365 1.89542 1.95444 1.89425 2.34692 2.00143 1.85055 2.16028 1.88759 1.84475 2.06377 2.05601 2.18789 2.19384 1.89885 1.88249 2.22959 1.82866 1.97313 1.93776 1.85430 2.84202 2.83179 3.04211 3.11171 3.08631 2.94015 2.93846 2.82888 3.32428 3.19404 3.13352 3.26539 3.09030 3.22554 -0.74386 1.62534 1.29636 -2.61762 2.32233 -2.44981 1.63947 -0.36767 -2.56157 1.97335 -2.08440 -2.34769 0.85164 1.83809 -1.24576 1.21912 -0.84666 -2.95422 1.26319 1.08631 -1.37434 -2.51927 1.30326 -2.05057 1.13067 1.90871 -1.19324 2.99272 -1.06956 -1.15931 0.97022 0.68846 -1.46342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.001112 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.360616e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 9 15 13 17 8 11 26 10 12 19 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9693 0.9743 1.6382 1.008 1.603 0.9681 0.9657 0.9655 0.9656 1.9145 1.0083 1.0629 1.5677 1.4154 0.9699 1.7104 1.0014 0.9635 0.9657 1.8552 0.9621 0.9744 0.963 0.9874 1.7821 0.9743 0.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 7 22 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 16 16 11 26 26 10 12 12 14 24 24 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 25 25 105.606 118.9025 108.4222 105.3819 117.365 117.6827 109.6452 108.5919 111.9904 108.5333 134.4682 114.6656 106.0402 123.7691 108.1537 105.6967 118.2291 117.8029 125.3575 125.6959 108.7955 107.8578 127.7558 104.7787 113.0567 111.0336 106.2436 162.8427 162.2487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 9 9 1 17 13 9 9 9 1 17 4 10 12 16 21 24 4 10 12 16 21 15 19 25 15 19 22 15 19 25 15 19 5 5 1 12 1 4 5 5 1 12 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.2968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2887 176.832 168.4488 168.3586 162.0719 190.4631 183.0138 179.5436 187.096 177.0437 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 2 2 3 3 8 10 10 12 12 8 11 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 23 24 12 27 12 1 1 1 1 7 9 9 9 9 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 25 25 25 15 15 15 15 11 15 15 15 15 26 26 19 19 19 19 25 25 25 25 22 22 22 22 19 19 19 19 27 27 26 26 27 4 28 4 28 26 16 28 16 28 25 25 20 21 20 21 26 27 26 27 23 27 23 27 10 20 10 20 25 25 7 7 22 -42.6139 93.1354 74.277 -149.9738 133.0538 -140.3703 93.9139 -21.0654 -146.7812 113.0288 -119.4674 -134.5 48.8377 105.3302 -71.3321 69.85 -48.5186 -169.2651 72.3664 62.2805 -78.7247 -144.3405 74.6542 -117.5426 64.7447 109.3221 -68.3905 171.4378 -61.3015 -66.4099 55.6163 39.4645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250129573 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:-2.6675,-.468,-.844;-2.9678,.4392,-.9751;-1.9945,-.6189,-1.5274;-.409,.3458,1.4398;1.6068,-2.211,.0625;3.4569,-2.8001,1.7489;-2.7534,2.5611,-1.3694;-3.1531,3.1653,-.7376;.1905,1.1552,1.3369;1.1438,.9172,1.5804;-3.0484,2.8601,-2.2342;.1232,1.5041,.3206;.7347,-2.2172,-.3501;.0899,-2.1254,.3626;-1.3235,-.913,1.3276;-1.9354,-.7692,.5454;3.3505,-2.0784,1.1221;4.1179,-2.1189,.5435;2.5969,.5195,1.8903;3.0521,.869,2.659;2.9321,-.376,1.7166;-.1562,-.5495,-2.1891;.0774,-.8002,-3.0861;.2703,-1.2047,-1.5795;-.0188,1.8625,-.9952;-.8907,2.2601,-1.1651;.0313,1.0555,-1.558;-1.8667,-1.1761,2.0754; 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1.0854915 0.4569985 0.4224352 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.67D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 8.67301604e-01 5.82030182e-01 5.68108472e-02 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 -0.000359604 -0.001532718 0.001427839 -0.001417481 0.004066235 -0.001263210 0.002182043 0.000121182 -0.002912215 0.001020036 0.001092838 0.000182493 0.004024589 -0.000715440 0.002236500 0.000476681 -0.002902114 0.002403511 0.003503165 -0.004839004 0.001371724 -0.001985398 0.002554819 0.002528061 0.000895139 0.000467780 0.000763743 -0.001978857 0.000459600 -0.000490826 -0.001502041 0.001223879 -0.003596829 0.000172823 -0.000719731 0.001572740 -0.000711812 0.000600575 -0.002384719 -0.002972239 0.000629803 0.003820413 0.001824270 -0.001777975 -0.000684436 -0.001090441 -0.000275974 0.000145750 -0.004542898 0.003362910 -0.001034589 0.003323021 -0.000280746 -0.002259764 -0.001453817 0.000658091 -0.000661084 0.002302796 0.001505271 0.002388174 0.001670999 -0.003089961 -0.000579615 -0.002181849 0.001374010 0.001126925 0.000706567 -0.000832028 -0.003128529 0.000988995 -0.001208481 -0.000507716 0.000639041 0.000807366 -0.000915582 -0.001833312 0.000999057 -0.000943606 -0.000267087 -0.000288195 -0.000842843 -0.001433330 -0.001461049 0.002237690 0.004839004 0.001927364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.658830520993 -688.658830892053 -0.000000371060 -688.658830888385 0.000000003669 -688.658830899303 -0.000000010918 -688.658830899496 -0.000000000193 -688.658830899510 -0.000000000014 -688.658830900 6 6.864493536504e+02 -2.830848381891e+03 8.483250416965e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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) PT26539.100S Tue Aug 1 12:54:37 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 -0.559996 0.326935 0.302292 0.434504 0.363681 0.305778 -0.615737 0.297654 -0.635671 0.497751 0.305399 0.466219 -0.607756 0.298334 -0.757439 0.425507 -0.614812 0.299110 -0.699157 0.321223 0.412661 -0.746070 0.323480 0.406820 -0.609168 0.356274 0.377710 0.324475 1.00000 -19.30470 -19.30110 -19.29182 -19.27289 -19.26918 -19.26266 -19.25991 -19.24638 -19.24384 -1.21129 -1.18921 -1.17994 -1.16140 -1.15801 -1.15617 -1.14423 -1.13402 -1.12787 -0.72018 -0.70988 -0.70566 -0.69643 -0.69258 -0.68782 -0.68117 -0.67190 -0.66264 -0.65491 -0.58627 -0.57921 -0.57550 -0.55001 -0.54368 -0.52435 -0.51902 -0.51769 -0.49855 -0.48904 -0.48200 -0.47156 -0.46937 -0.46293 -0.45992 -0.44363 -0.43967 -0.13366 -0.12164 -0.09454 -0.08150 -0.07626 -0.04250 -0.03956 -0.03575 -0.03288 -0.02216 -0.01461 -0.00746 -0.00102 0.00432 0.01397 0.02649 0.03080 0.03935 0.04130 0.04369 0.05274 0.05552 0.06453 0.07130 0.07515 0.08459 0.08552 0.08941 0.09599 0.10148 0.10550 0.11362 0.11409 0.12204 0.13099 0.13959 0.14234 0.15197 0.15423 0.15838 0.16415 0.16918 0.17578 0.18195 0.19272 0.19710 0.22054 0.23460 0.23864 0.27846 0.28267 0.30851 0.31508 0.34193 0.35091 0.36203 0.36699 0.37215 0.38022 0.39278 0.39830 0.41913 0.43686 0.43925 0.45823 0.46361 0.47039 0.47441 0.49369 0.50057 0.51529 0.52050 0.53246 0.55604 0.76063 0.78599 0.79434 0.80879 0.81851 0.82294 0.83605 0.83845 0.85285 0.86202 0.87438 0.88457 0.88774 0.89966 0.90636 0.91476 0.92220 0.92816 0.93091 0.93424 0.94769 0.95219 0.96280 0.97165 0.98033 1.00010 1.01328 1.05336 1.08291 1.10549 1.11527 1.11790 1.12677 1.14532 1.15378 1.16822 1.17782 1.19463 1.21774 1.23077 1.24191 1.26318 1.27845 1.29042 1.30642 1.32980 1.33490 1.34118 1.35421 1.36582 1.38351 1.40489 1.41964 1.42633 1.44308 1.46213 1.46898 1.49396 1.51308 1.52036 1.53562 1.54042 1.55216 1.57258 1.57574 1.60751 1.62504 1.63439 1.65779 1.69036 1.71932 1.77107 1.81168 1.81337 1.82195 1.88950 1.90954 1.91778 1.93549 1.94593 1.98833 2.00425 2.01959 2.06940 2.07552 2.08929 2.10745 2.16189 2.19997 2.21583 2.23119 2.26172 2.28894 2.31730 2.33361 2.35036 2.38521 2.39641 2.39986 2.40496 2.45079 2.47948 2.52492 2.53389 2.56607 2.58731 2.62842 2.64476 2.64910 2.70004 2.70924 2.74113 2.91848 2.93465 2.93901 2.96141 2.96424 2.97076 2.97376 2.98641 3.00598 3.01144 3.03617 3.04445 3.04759 3.06004 3.08133 3.12728 3.13977 3.15525 3.16321 3.16903 3.17155 3.18320 3.18958 3.21369 3.21944 3.23962 3.49708 3.52156 3.53243 3.55954 3.58949 3.59641 3.59791 3.62960 3.63725 3.71166 3.71710 3.73187 3.73944 3.76251 3.77932 3.78563 3.79339 3.80154 3.82685 4.80593 4.82895 4.83441 4.84547 4.85599 4.87582 4.89627 4.91153 4.97481 5.19118 5.20737 5.23712 5.25592 5.27692 5.30061 5.31833 5.36654 5.44372 5.45702 5.51677 5.53323 5.54049 5.54811 5.57840 5.60252 5.62479 5.71889 49.70665 49.70972 49.73295 49.76750 49.77812 49.79310 49.79642 49.79995 49.83611 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 -0.588334 0.341415 0.309466 0.420484 0.402070 0.307160 -0.620617 0.299589 -0.605276 0.511398 0.306144 0.469733 -0.682670 0.320445 -0.749201 0.413945 -0.620663 0.302502 -0.733154 0.328664 0.422482 -0.736939 0.333054 0.407332 -0.615814 0.354185 0.367797 0.334803 1.00000 9.12830055e-01 4.01983577e-01 -2.87250561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3202 1.0217 -0.7301 2.6382 19.5606 -47.7393 -44.5738 -7.7927 0.8917 7.4631 43.8114 -23.4885 -20.3230 -7.7927 0.8917 7.4631 54.4036 15.8943 24.6081 14.8791 33.8998 -47.6767 3.9750 -19.1009 -19.7648 -9.2447 -258.6259 -573.4621 -316.8158 -291.6809 26.1466 56.3729 45.1321 -11.2452 39.7321 -281.9905 -341.5918 -164.8751 29.5447 -0.8511 -12.2883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6588309 4.637E-9 8.416E-6 12.3029006,-6.742104,-5.5607966,-23.3126382,11.7589092,-8.1420934 C01 [X(H19O9)] 0.9652381 0.0405143 0.3795213 0.000000857 -0.000002876 0.000015840 -0.000003860 0.000005845 -0.000004199 0.000010761 -0.000002038 -0.000006910 0.000011734 0.000002601 0.000006733 0.000011466 -0.000001484 -0.000010137 0.000003830 -0.000007232 -0.000007173 -0.000012325 -0.000009102 0.000001006 -0.000000887 0.000003189 -0.000000012 -0.000026420 0.000010495 -0.000003947 -0.000002064 -0.000002193 -0.000001153 0.000000012 -0.000001525 -0.000002811 0.000013139 -0.000002187 0.000010403 0.000004633 0.000003032 0.000005673 -0.000011919 -0.000003173 0.000001242 0.000014743 -0.000010881 0.000012779 -0.000016004 0.000010652 -0.000023200 -0.000007225 0.000004769 0.000015954 -0.000000463 0.000002364 -0.000002395 -0.000000566 -0.000003019 -0.000005171 0.000003400 0.000005484 0.000004291 0.000003284 -0.000002840 -0.000004340 -0.000001672 0.000000410 -0.000013854 0.000000527 -0.000000324 -0.000002521 0.000000270 -0.000007545 0.000014410 0.000010641 0.000002865 -0.000014322 0.000012271 0.000004127 0.000015466 -0.000012772 0.000001900 -0.000005124 -0.000005391 -0.000001313 0.000003473 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:-2.6182,-.3659,-.8789;-2.9037,.5468,-1.0369;-1.9459,-.5517,-1.5593;-.4435,.3466,1.4946;1.6223,-2.1273,.2406;3.6143,-2.8481,1.6642;-2.7888,2.5396,-1.4069;-3.2255,3.1277,-.778;.1825,1.1252,1.3603;1.1213,.8516,1.6061;-3.0976,2.8209,-2.2775;.1131,1.4453,.3491;.7691,-1.9083,-.1609;.0938,-1.8998,.5352;-1.4137,-.9245,1.3825;-1.9959,-.7587,.5847;3.4267,-2.1336,1.0421;4.1293,-2.1719,.3806;2.5459,.3521,2.0288;3.1679,.8415,2.5758;2.9727,-.4703,1.727;-.1674,-.5852,-2.2768;.0605,-.8861,-3.1627;.2891,-1.1752,-1.6299;-.0474,1.8318,-1.0029;-.9101,2.2481,-1.181;.0115,1.0543,-1.6015;-1.9728,-1.2366,2.1024; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization basicity/ CONF83 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:-2.6182,-.3659,-.8789;-2.9037,.5468,-1.0369;-1.9459,-.5517,-1.5593;-.4435,.3466,1.4946;1.6223,-2.1273,.2406;3.6143,-2.8481,1.6642;-2.7888,2.5396,-1.4069;-3.2255,3.1277,-.778;.1825,1.1252,1.3603;1.1213,.8516,1.6061;-3.0976,2.8209,-2.2775;.1131,1.4453,.3491;.7691,-1.9083,-.1609;.0938,-1.8999,.5352;-1.4137,-.9245,1.3825;-1.9959,-.7587,.5847;3.4267,-2.1336,1.0421;4.1293,-2.1719,.3806;2.5459,.3521,2.0288;3.1679,.8415,2.5758;2.9727,-.4703,1.727;-.1674,-.5852,-2.2768;.0605,-.8861,-3.1627;.2891,-1.1752,-1.6299;-.0474,1.8318,-1.0029;-.9101,2.2481,-1.181;.0115,1.0543,-1.6015;-1.9728,-1.2366,2.1024; Optimization basicity/ CONF83 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/CONF83/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 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 9 15 13 17 8 11 26 10 12 19 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9693 0.9743 1.6382 1.008 1.603 0.9681 0.9657 0.9655 0.9656 1.9145 1.0083 1.0629 1.5677 1.4154 0.9699 1.7104 1.0014 0.9635 0.9657 1.8552 0.9621 0.9744 0.963 0.9874 1.7821 0.9743 0.983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 7 22 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 16 16 11 26 26 10 12 12 14 24 24 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 25 25 105.606 118.9025 108.4222 105.3819 117.365 117.6827 109.6452 108.5919 111.9904 108.5333 134.4682 114.6656 106.0402 123.7691 108.1537 105.6967 118.2291 117.8029 125.3575 125.6959 108.7955 107.8578 127.7558 104.7787 113.0567 111.0336 106.2436 162.8427 162.2487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 9 9 1 17 13 9 9 9 1 17 13 4 10 12 16 21 24 4 10 12 16 21 24 15 19 25 15 19 22 15 19 25 15 19 22 5 5 1 12 1 4 5 5 1 12 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.2968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2887 176.832 168.4488 168.3586 162.0719 190.4631 183.0138 179.5436 187.096 177.0437 184.8171 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 2 2 3 3 8 10 10 12 12 8 11 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 23 24 12 27 12 26 1 1 1 1 7 9 9 9 9 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 25 25 25 25 15 15 15 15 11 15 15 15 15 26 26 19 19 19 19 25 25 25 25 22 22 22 22 19 19 19 19 27 27 26 26 27 27 4 28 4 28 26 16 28 16 28 25 25 20 21 20 21 26 27 26 27 23 27 23 27 10 20 10 20 25 25 7 7 22 22 -42.6139 93.1354 74.277 -149.9738 133.0538 -140.3703 93.9139 -21.0654 -146.7812 113.0288 -119.4674 -134.5 48.8377 105.3302 -71.3321 69.85 -48.5186 -169.2651 72.3664 62.2805 -78.7247 -144.3405 74.6542 -117.5426 64.7447 109.3221 -68.3905 171.4378 -61.3015 -66.4099 55.6163 39.4645 -83.8396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00046 0.00050 0.00070 0.00081 0.00223 0.00282 0.00431 0.00510 0.00652 0.00673 0.00854 0.00874 0.00920 0.01007 0.01063 0.01126 0.01188 0.01255 0.01358 0.01449 0.01487 0.01594 0.01613 0.01872 0.01905 0.02015 0.02084 0.02239 0.02278 0.02319 0.02401 0.02621 0.03108 0.03307 0.03778 0.03864 0.04027 0.04350 0.04680 0.05214 0.06000 0.06558 0.06926 0.07867 0.08560 0.09273 0.09734 0.09864 0.10134 0.11867 0.15372 0.17177 0.24026 0.31617 0.33379 0.39395 0.41363 0.43995 0.46066 0.47295 0.48092 0.49561 0.49942 0.50180 0.50308 0.50430 0.52676 0.52701 0.53035 0.53079 0.53559 0.53768 0.54128 0.78772 1.20471 1.55465 2.07639 Angle between quadratic step and forces= 82.89 degrees. 1 2 3 0.00087011 0.00000317 0.00000000 0.00000294 0.00000029 0.00000029 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 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 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 1.83170 1.84123 3.09576 1.90489 3.02925 1.82950 1.82495 1.82452 1.82478 3.61794 1.90541 2.00858 2.96247 2.67466 1.83289 3.23226 1.89243 1.82073 1.82496 3.50588 1.81801 1.84144 1.81973 1.86584 3.36776 1.84113 1.85763 1.84317 2.07524 1.89232 1.83926 2.04841 2.05395 1.91367 1.89529 1.95460 1.89426 2.34691 2.00129 1.85075 2.16018 1.88764 1.84476 2.06349 2.05605 2.18790 2.19381 1.89884 1.88247 2.22976 1.82873 1.97321 1.93790 1.85430 2.84214 2.83177 3.04205 3.11173 3.08630 2.93999 2.93841 2.82869 3.32421 3.19419 3.13363 3.26544 3.08999 3.22567 -0.74375 1.62552 1.29638 -2.61754 2.32223 -2.44992 1.63911 -0.36766 -2.56181 1.97272 -2.08510 -2.34747 0.85238 1.83836 -1.24498 1.21911 -0.84681 -2.95423 1.26303 1.08700 -1.37401 -2.51922 1.30296 -2.05151 1.13001 1.90803 -1.19364 2.99215 -1.06991 -1.15907 0.97069 0.68878 -1.46328 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00000 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00073 0.00006 -0.00018 0.00001 0.00000 0.00000 0.00000 0.00220 0.00003 -0.00032 0.00002 0.00089 0.00000 -0.00005 0.00015 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00056 -0.00007 -0.00002 -0.00001 0.00004 0.00011 -0.00002 0.00012 -0.00038 -0.00012 0.00002 -0.00029 0.00016 0.00028 0.00036 -0.00017 -0.00008 -0.00003 -0.00003 0.00129 -0.00093 -0.00002 0.00019 0.00001 0.00004 0.00020 -0.00026 -0.00029 0.00020 -0.00006 -0.00108 0.00013 0.00006 0.00007 -0.00010 0.00034 0.00007 -0.00008 -0.00006 -0.00032 -0.00027 0.00003 0.00116 -0.00028 -0.00021 -0.00043 -0.00004 -0.00026 -0.00018 0.00030 0.00062 -0.00007 0.00026 0.00460 0.00428 0.00143 -0.00128 0.00167 -0.00104 0.00052 0.00067 0.00026 0.00042 -0.00218 -0.00212 0.00108 0.00114 0.00015 -0.00158 -0.00023 -0.00196 0.00242 0.00236 -0.00385 -0.00382 -0.00252 -0.00225 0.00004 0.00004 -0.00073 0.00006 -0.00018 0.00001 0.00000 0.00000 0.00000 0.00220 0.00003 -0.00032 0.00002 0.00089 0.00000 -0.00005 0.00015 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00056 -0.00007 -0.00002 -0.00001 0.00004 0.00011 -0.00002 0.00012 -0.00038 -0.00012 0.00002 -0.00029 0.00016 0.00028 0.00036 -0.00017 -0.00008 -0.00003 -0.00003 0.00129 -0.00093 -0.00002 0.00018 0.00001 0.00004 0.00020 -0.00026 -0.00029 0.00020 -0.00006 -0.00108 0.00013 0.00006 0.00007 -0.00010 0.00034 0.00007 -0.00009 -0.00006 -0.00032 -0.00027 0.00003 0.00116 -0.00028 -0.00021 -0.00043 -0.00004 -0.00026 -0.00018 0.00030 0.00062 -0.00007 0.00026 0.00460 0.00428 0.00143 -0.00128 0.00167 -0.00104 0.00052 0.00067 0.00026 0.00042 -0.00218 -0.00212 0.00109 0.00114 0.00015 -0.00158 -0.00023 -0.00196 0.00242 0.00236 -0.00385 -0.00382 -0.00252 -0.00225 1.83174 1.84127 3.09503 1.90496 3.02906 1.82951 1.82495 1.82453 1.82478 3.62014 1.90545 2.00825 2.96249 2.67555 1.83289 3.23221 1.89258 1.82074 1.82497 3.50590 1.81802 1.84144 1.81973 1.86585 3.36832 1.84106 1.85760 1.84317 2.07528 1.89243 1.83924 2.04852 2.05357 1.91355 1.89530 1.95431 1.89442 2.34719 2.00165 1.85059 2.16009 1.88761 1.84473 2.06478 2.05512 2.18788 2.19399 1.89885 1.88251 2.22996 1.82847 1.97292 1.93810 1.85424 2.84106 2.83190 3.04212 3.11179 3.08620 2.94032 2.93848 2.82860 3.32414 3.19388 3.13336 3.26547 3.09116 3.22538 -0.74396 1.62509 1.29634 -2.61780 2.32204 -2.44962 1.63973 -0.36773 -2.56156 1.97732 -2.08081 -2.34603 0.85110 1.84003 -1.24602 1.21963 -0.84614 -2.95397 1.26345 1.08482 -1.37613 -2.51813 1.30410 -2.05136 1.12842 1.90780 -1.19560 2.99457 -1.06755 -1.16292 0.96687 0.68626 -1.46553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.002962 0.000871 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.420141e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 607.4404883207 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) -0.0253326764 0.000000 0.969296 0.000000 0.974335 1.548225 0.000000 3.297067 3.535734 3.520038 0.000000 4.726297 5.410001 4.295885 3.458393 0.000000 7.174428 7.829799 6.824958 5.167281 2.552235 0.000000 2.957992 2.030086 3.207766 4.327650 6.629648 8.913935 0.000000 3.547400 2.613699 3.973116 4.542927 7.221732 9.405114 0.965497 0.000000 3.883474 3.950437 3.983252 1.008026 3.729010 5.258957 4.299622 4.494034 0.000000 4.652066 4.824884 4.625706 1.648091 3.315033 4.461627 5.216967 5.455169 1.008302 0.000000 3.513085 2.597749 3.635510 5.234079 7.287230 9.629338 0.965632 1.535977 5.183477 6.063017 0.000000 3.499774 3.439400 3.445257 1.681978 3.879863 5.693977 3.563987 3.904670 1.062893 1.717273 4.370362 0.000000 3.790513 4.503808 3.341689 3.048933 0.968131 3.508497 5.830482 6.457408 3.443897 3.296018 6.465026 3.455054 0.000000 3.421638 4.176462 3.219449 2.501168 1.573204 3.816767 5.638251 6.165873 3.136821 3.126231 6.354705 3.350419 0.969923 0.000000 2.622351 3.199737 3.012670 1.603008 3.459508 5.390794 4.655271 4.936596 2.598015 3.103409 5.500848 3.002486 2.848629 1.985390 0.000000 1.638205 2.271164 2.154500 2.111785 3.883640 6.083149 3.933718 4.298003 2.982631 3.654245 4.713806 3.059563 3.085830 2.381437 1.001433 0.000000 6.584521 7.182016 6.175340 4.618994 1.974375 0.965724 8.152857 8.674411 4.609357 3.813740 8.839343 4.926398 2.925938 3.379350 5.000777 5.612837 0.000000 7.097683 7.672331 6.580055 5.338055 2.511306 1.539446 8.558849 9.138980 5.235275 4.437507 9.177286 5.405162 3.413818 4.047665 5.769336 6.289414 0.965730 0.000000 5.969751 6.255774 5.819582 3.036758 3.193377 3.393436 6.711806 6.992172 2.574925 1.567669 7.515892 3.151995 3.614036 3.648938 4.210215 4.893557 2.815685 3.404998 0.000000 6.846234 7.071238 6.722390 3.802062 4.081053 3.826620 7.363932 7.572916 3.235774 2.264646 8.168782 3.828102 4.561247 4.596581 5.053051 5.760993 3.357132 3.850113 0.962050 0.000000 6.169297 6.573172 5.916055 3.520244 2.603563 2.463612 7.216396 7.591980 3.235049 2.278113 7.982331 3.707552 3.238577 3.428174 4.423350 5.106381 1.855229 2.458836 0.974445 1.574539 0.000000 2.829974 3.210389 1.918159 3.894646 3.452289 5.912053 4.170505 5.038294 4.034415 4.336141 4.493137 3.331282 2.665358 3.115098 3.880576 3.400230 5.131241 5.295360 5.174761 6.058593 5.089581 0.000000 3.558340 3.919063 2.590115 4.844015 3.944930 6.306916 4.789226 5.709235 4.951558 5.185223 4.949682 4.215632 3.249218 3.834509 4.778459 4.276427 5.528803 5.546500 5.887414 6.750577 5.706424 0.962962 0.000000 3.109860 3.675745 2.321441 3.551824 2.486539 4.970544 4.829373 5.620759 3.774215 3.908001 5.278091 3.288613 1.710438 2.291510 3.469431 3.209181 4.231156 4.447818 4.561989 5.481068 4.355204 0.987359 1.576485 0.000000 3.384399 3.132224 3.097604 2.932667 4.473160 6.513306 2.859937 3.439455 2.477317 3.022226 3.450575 1.415371 3.919708 4.038729 3.892852 3.609416 5.654776 5.948893 4.255149 4.911839 4.676948 2.734829 3.473247 3.090092 0.000000 3.137151 2.624800 3.009161 3.315452 5.251513 7.384871 1.914530 2.509369 2.985440 3.720855 2.513089 2.008142 4.597370 4.599865 4.109784 3.652041 6.553598 6.882667 5.083458 5.720304 5.560826 3.127357 3.833110 3.654972 0.974286 0.000000 3.074753 3.012406 2.532285 3.208411 4.013838 6.234868 3.175744 3.931275 2.967603 3.400246 3.639260 1.992068 3.380255 3.646839 3.853700 3.477904 5.367990 5.594109 4.482801 5.240039 4.708789 1.782144 2.490964 2.246915 0.983015 1.565679 0.000000 3.172217 3.728611 3.725280 2.283621 4.145432 5.831374 5.219305 5.377060 3.282446 3.765773 6.075587 3.823321 3.618275 2.677084 0.963487 1.591358 5.575301 6.409023 4.790438 5.564988 5.018643 4.781360 5.654974 4.364647 4.771347 4.904420 4.785890 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:-2.3117,-1.2115,.9704;-3.0011,-.5928,.685;-1.97,-1.6181,.1536;.0973,1.0264,1.2137;2.3146,-1.3401,.012;4.809,-.8279,.183;-3.9237,.8697,-.3786;-4.2717,1.6202,.1193;.2076,1.7018,.4736;1.1806,1.7682,.2175;-4.65,.5791,-.9448;-.4008,1.4079,-.3469;1.3702,-1.5211,.1245;1.1093,-1.2527,1.0193;-.1769,-.2466,2.1486;-1.0427,-.6395,1.8342;4.0942,-.6066,-.4275;4.4042,-.8763,-1.3015;2.7139,1.8261,-.1038;3.2252,2.6304,-.2352;3.2894,1.0575,-.2702;-.8211,-1.7317,-1.3782;-.8704,-2.4196,-2.0503;.0658,-1.7914,-.9485;-1.2506,.9691,-1.3903;-2.1965,1.0699,-1.1798;-1.1114,.0149,-1.5809;-.1958,-.2099,3.1112; 1.0854915 0.4569985 0.4224352 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.67D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658830899497 -688.658830899 1 6.864493549150e+02 -2.830848389282e+03 8.483250478229e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818808. 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= 3.70D+01 1.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.23D+00 1.52D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.74D-03 1.15D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.43D-05 5.06D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.56D-08 2.78D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-11 4.11D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.00D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.541 -0.401 71.637 0.925 1.402 71.234 93.248 -0.593 84.590 1.474 3.210 87.478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7438.500S Tue Aug 1 13:10:12 2023 -19.30470 -19.30110 -19.29182 -19.27289 -19.26918 -19.26266 -19.25992 -19.24638 -19.24384 -1.21129 -1.18921 -1.17994 -1.16140 -1.15801 -1.15617 -1.14423 -1.13402 -1.12787 -0.72018 -0.70988 -0.70566 -0.69643 -0.69258 -0.68782 -0.68117 -0.67190 -0.66264 -0.65491 -0.58627 -0.57921 -0.57550 -0.55001 -0.54368 -0.52435 -0.51902 -0.51769 -0.49855 -0.48904 -0.48200 -0.47156 -0.46937 -0.46293 -0.45992 -0.44363 -0.43967 -0.13366 -0.12164 -0.09454 -0.08150 -0.07626 -0.04250 -0.03956 -0.03575 -0.03288 -0.02216 -0.01461 -0.00746 -0.00102 0.00432 0.01397 0.02649 0.03080 0.03935 0.04130 0.04369 0.05274 0.05552 0.06453 0.07130 0.07515 0.08459 0.08552 0.08941 0.09599 0.10148 0.10550 0.11362 0.11409 0.12204 0.13099 0.13959 0.14234 0.15197 0.15423 0.15838 0.16415 0.16918 0.17578 0.18195 0.19272 0.19710 0.22054 0.23460 0.23864 0.27846 0.28267 0.30851 0.31508 0.34193 0.35091 0.36203 0.36699 0.37215 0.38022 0.39278 0.39830 0.41913 0.43686 0.43925 0.45823 0.46361 0.47039 0.47441 0.49369 0.50057 0.51529 0.52050 0.53246 0.55604 0.76063 0.78599 0.79434 0.80879 0.81851 0.82294 0.83605 0.83845 0.85285 0.86202 0.87438 0.88457 0.88774 0.89966 0.90636 0.91476 0.92220 0.92816 0.93091 0.93424 0.94769 0.95219 0.96280 0.97165 0.98033 1.00010 1.01328 1.05336 1.08291 1.10549 1.11527 1.11790 1.12677 1.14532 1.15378 1.16822 1.17782 1.19463 1.21774 1.23077 1.24191 1.26318 1.27845 1.29042 1.30642 1.32980 1.33490 1.34118 1.35421 1.36582 1.38351 1.40489 1.41964 1.42633 1.44308 1.46213 1.46898 1.49396 1.51308 1.52036 1.53562 1.54042 1.55216 1.57258 1.57574 1.60751 1.62504 1.63439 1.65779 1.69036 1.71932 1.77107 1.81168 1.81337 1.82195 1.88950 1.90954 1.91778 1.93549 1.94593 1.98833 2.00425 2.01959 2.06940 2.07552 2.08929 2.10745 2.16189 2.19997 2.21583 2.23119 2.26172 2.28894 2.31730 2.33361 2.35036 2.38521 2.39641 2.39986 2.40496 2.45079 2.47948 2.52492 2.53389 2.56607 2.58731 2.62842 2.64476 2.64910 2.70004 2.70924 2.74113 2.91848 2.93465 2.93901 2.96141 2.96424 2.97076 2.97376 2.98641 3.00598 3.01144 3.03617 3.04445 3.04759 3.06004 3.08133 3.12728 3.13977 3.15525 3.16321 3.16903 3.17155 3.18320 3.18958 3.21369 3.21944 3.23962 3.49708 3.52156 3.53243 3.55954 3.58949 3.59641 3.59791 3.62960 3.63725 3.71166 3.71710 3.73187 3.73944 3.76251 3.77932 3.78563 3.79339 3.80154 3.82685 4.80593 4.82895 4.83441 4.84547 4.85599 4.87582 4.89627 4.91153 4.97481 5.19118 5.20737 5.23712 5.25592 5.27692 5.30061 5.31833 5.36654 5.44372 5.45702 5.51677 5.53323 5.54049 5.54811 5.57840 5.60252 5.62479 5.71889 49.70665 49.70972 49.73295 49.76750 49.77812 49.79310 49.79642 49.79995 49.83611 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 -0.588334 0.341415 0.309466 0.420484 0.402070 0.307160 -0.620617 0.299589 -0.605277 0.511398 0.306144 0.469733 -0.682670 0.320445 -0.749200 0.413945 -0.620663 0.302502 -0.733154 0.328664 0.422482 -0.736939 0.333054 0.407332 -0.615814 0.354185 0.367797 0.334803 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 0.062546 -0.014884 0.796339 0.039845 -0.000452 -0.011000 0.017992 0.003447 0.106168 1.00000 9.12830064e-01 4.01983627e-01 -2.87250398e-01 8.55408063e+01 -4.00650920e-01 7.16372188e+01 9.25257341e-01 1.40212768e+00 7.12342055e+01 -1.5500 0.0004 0.0008 0.0009 0.5445 4.5766 29.2446 36.8762 44.0683 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 29.2420 36.8738 44.0640 57.1000 59.9764 77.8531 87.1290 110.8658 114.7738 131.2680 140.8701 149.2144 170.4618 176.7136 199.8823 203.5972 232.5007 255.9858 262.0547 282.2806 285.4291 296.5334 309.1023 322.1019 337.2061 343.3782 360.4355 387.1775 403.8731 410.3971 484.0798 505.0958 510.9197 549.1014 556.2301 570.4217 582.0971 619.9452 633.3089 697.7669 709.7586 724.2530 826.8956 861.8702 878.5201 927.9791 1038.9201 1074.3002 1389.9195 1627.1155 1640.6891 1642.5402 1647.8546 1652.2066 1661.7597 1684.4049 1713.3607 1714.6921 1793.5926 2155.6113 2961.5945 3060.8443 3156.1183 3381.2555 3482.8950 3620.2012 3639.0932 3648.0365 3690.9818 3748.3122 3769.3336 3791.6550 3793.9235 3859.8201 3868.2742 3874.4492 3875.7343 3885.5087 5.1303 8.7469 4.2467 5.7745 4.0828 5.9394 5.9347 6.4768 5.7664 4.7911 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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/ CONF83 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 45 607.4404883207 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) -0.0253326764 0.000000 0.969296 0.000000 0.974335 1.548225 0.000000 3.297067 3.535734 3.520038 0.000000 4.726297 5.410001 4.295885 3.458393 0.000000 7.174428 7.829799 6.824958 5.167281 2.552235 0.000000 2.957992 2.030086 3.207766 4.327650 6.629648 8.913935 0.000000 3.547400 2.613699 3.973116 4.542927 7.221732 9.405114 0.965497 0.000000 3.883474 3.950437 3.983252 1.008026 3.729010 5.258957 4.299622 4.494034 0.000000 4.652066 4.824884 4.625706 1.648091 3.315033 4.461627 5.216967 5.455169 1.008302 0.000000 3.513085 2.597749 3.635510 5.234079 7.287230 9.629338 0.965632 1.535977 5.183477 6.063017 0.000000 3.499774 3.439400 3.445257 1.681978 3.879863 5.693977 3.563987 3.904670 1.062893 1.717273 4.370362 0.000000 3.790513 4.503808 3.341689 3.048933 0.968131 3.508497 5.830482 6.457408 3.443897 3.296018 6.465026 3.455054 0.000000 3.421638 4.176462 3.219449 2.501168 1.573204 3.816767 5.638251 6.165873 3.136821 3.126231 6.354705 3.350419 0.969923 0.000000 2.622351 3.199737 3.012670 1.603008 3.459508 5.390794 4.655271 4.936596 2.598015 3.103409 5.500848 3.002486 2.848629 1.985390 0.000000 1.638205 2.271164 2.154500 2.111785 3.883640 6.083149 3.933718 4.298003 2.982631 3.654245 4.713806 3.059563 3.085830 2.381437 1.001433 0.000000 6.584521 7.182016 6.175340 4.618994 1.974375 0.965724 8.152857 8.674411 4.609357 3.813740 8.839343 4.926398 2.925938 3.379350 5.000777 5.612837 0.000000 7.097683 7.672331 6.580055 5.338055 2.511306 1.539446 8.558849 9.138980 5.235275 4.437507 9.177286 5.405162 3.413818 4.047665 5.769336 6.289414 0.965730 0.000000 5.969751 6.255774 5.819582 3.036758 3.193377 3.393436 6.711806 6.992172 2.574925 1.567669 7.515892 3.151995 3.614036 3.648938 4.210215 4.893557 2.815685 3.404998 0.000000 6.846234 7.071238 6.722390 3.802062 4.081053 3.826620 7.363932 7.572916 3.235774 2.264646 8.168782 3.828102 4.561247 4.596581 5.053051 5.760993 3.357132 3.850113 0.962050 0.000000 6.169297 6.573172 5.916055 3.520244 2.603563 2.463612 7.216396 7.591980 3.235049 2.278113 7.982331 3.707552 3.238577 3.428174 4.423350 5.106381 1.855229 2.458836 0.974445 1.574539 0.000000 2.829974 3.210389 1.918159 3.894646 3.452289 5.912053 4.170505 5.038294 4.034415 4.336141 4.493137 3.331282 2.665358 3.115098 3.880576 3.400230 5.131241 5.295360 5.174761 6.058593 5.089581 0.000000 3.558340 3.919063 2.590115 4.844015 3.944930 6.306916 4.789226 5.709235 4.951558 5.185223 4.949682 4.215632 3.249218 3.834509 4.778459 4.276427 5.528803 5.546500 5.887414 6.750577 5.706424 0.962962 0.000000 3.109860 3.675745 2.321441 3.551824 2.486539 4.970544 4.829373 5.620759 3.774215 3.908001 5.278091 3.288613 1.710438 2.291510 3.469431 3.209181 4.231156 4.447818 4.561989 5.481068 4.355204 0.987359 1.576485 0.000000 3.384399 3.132224 3.097604 2.932667 4.473160 6.513306 2.859937 3.439455 2.477317 3.022226 3.450575 1.415371 3.919708 4.038729 3.892852 3.609416 5.654776 5.948893 4.255149 4.911839 4.676948 2.734829 3.473247 3.090092 0.000000 3.137151 2.624800 3.009161 3.315452 5.251513 7.384871 1.914530 2.509369 2.985440 3.720855 2.513089 2.008142 4.597370 4.599865 4.109784 3.652041 6.553598 6.882667 5.083458 5.720304 5.560826 3.127357 3.833110 3.654972 0.974286 0.000000 3.074753 3.012406 2.532285 3.208411 4.013838 6.234868 3.175744 3.931275 2.967603 3.400246 3.639260 1.992068 3.380255 3.646839 3.853700 3.477904 5.367990 5.594109 4.482801 5.240039 4.708789 1.782144 2.490964 2.246915 0.983015 1.565679 0.000000 3.172217 3.728611 3.725280 2.283621 4.145432 5.831374 5.219305 5.377060 3.282446 3.765773 6.075587 3.823321 3.618275 2.677084 0.963487 1.591358 5.575301 6.409023 4.790438 5.564988 5.018643 4.781360 5.654974 4.364647 4.771347 4.904420 4.785890 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:-2.3117,-1.2115,.9704;-3.0011,-.5928,.685;-1.97,-1.6181,.1536;.0973,1.0264,1.2137;2.3146,-1.3401,.012;4.809,-.8279,.183;-3.9237,.8697,-.3786;-4.2717,1.6202,.1193;.2076,1.7018,.4736;1.1806,1.7682,.2175;-4.65,.5791,-.9448;-.4008,1.4079,-.3469;1.3702,-1.5211,.1245;1.1093,-1.2527,1.0193;-.1769,-.2466,2.1486;-1.0427,-.6395,1.8342;4.0942,-.6066,-.4275;4.4042,-.8763,-1.3015;2.7139,1.8261,-.1038;3.2252,2.6304,-.2352;3.2894,1.0575,-.2702;-.8211,-1.7317,-1.3782;-.8704,-2.4196,-2.0503;.0658,-1.7914,-.9485;-1.2506,.9691,-1.3903;-2.1965,1.0699,-1.1798;-1.1114,.0149,-1.5809;-.1958,-.2099,3.1112; 1.0854915 0.4569985 0.4224352 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.67D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658830899497 -688.658830899 1 6.864493530036e+02 -2.830848389100e+03 8.483250495530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. PT86.100S Tue Aug 1 13:10:24 2023 -19.30470 -19.30110 -19.29182 -19.27289 -19.26918 -19.26266 -19.25991 -19.24638 -19.24384 -1.21129 -1.18921 -1.17994 -1.16140 -1.15801 -1.15617 -1.14423 -1.13402 -1.12787 -0.72018 -0.70988 -0.70566 -0.69643 -0.69258 -0.68782 -0.68117 -0.67190 -0.66264 -0.65491 -0.58627 -0.57921 -0.57550 -0.55001 -0.54368 -0.52435 -0.51902 -0.51769 -0.49855 -0.48904 -0.48200 -0.47156 -0.46937 -0.46293 -0.45992 -0.44363 -0.43967 -0.13366 -0.12164 -0.09454 -0.08150 -0.07626 -0.04250 -0.03956 -0.03575 -0.03288 -0.02216 -0.01461 -0.00746 -0.00102 0.00432 0.01397 0.02649 0.03080 0.03935 0.04130 0.04369 0.05274 0.05552 0.06453 0.07130 0.07515 0.08459 0.08552 0.08941 0.09599 0.10148 0.10550 0.11362 0.11409 0.12204 0.13099 0.13959 0.14234 0.15197 0.15423 0.15838 0.16415 0.16918 0.17578 0.18195 0.19272 0.19710 0.22054 0.23460 0.23864 0.27846 0.28267 0.30851 0.31508 0.34193 0.35091 0.36203 0.36699 0.37215 0.38022 0.39278 0.39830 0.41913 0.43686 0.43925 0.45823 0.46361 0.47039 0.47441 0.49369 0.50057 0.51529 0.52050 0.53246 0.55604 0.76063 0.78599 0.79434 0.80879 0.81851 0.82294 0.83605 0.83845 0.85285 0.86202 0.87438 0.88457 0.88774 0.89966 0.90636 0.91476 0.92220 0.92816 0.93091 0.93424 0.94769 0.95219 0.96280 0.97165 0.98033 1.00010 1.01328 1.05336 1.08291 1.10549 1.11527 1.11790 1.12677 1.14532 1.15378 1.16822 1.17782 1.19463 1.21774 1.23077 1.24191 1.26318 1.27845 1.29042 1.30642 1.32980 1.33490 1.34118 1.35421 1.36582 1.38351 1.40489 1.41964 1.42633 1.44308 1.46213 1.46898 1.49396 1.51308 1.52036 1.53562 1.54042 1.55216 1.57258 1.57574 1.60751 1.62504 1.63439 1.65779 1.69036 1.71932 1.77107 1.81168 1.81337 1.82195 1.88950 1.90954 1.91778 1.93549 1.94593 1.98833 2.00425 2.01959 2.06940 2.07552 2.08929 2.10745 2.16189 2.19997 2.21583 2.23119 2.26172 2.28894 2.31730 2.33361 2.35036 2.38521 2.39641 2.39986 2.40496 2.45079 2.47948 2.52492 2.53389 2.56607 2.58731 2.62842 2.64476 2.64910 2.70004 2.70924 2.74113 2.91848 2.93465 2.93901 2.96141 2.96424 2.97076 2.97376 2.98641 3.00598 3.01144 3.03617 3.04445 3.04759 3.06004 3.08133 3.12728 3.13977 3.15525 3.16321 3.16903 3.17155 3.18320 3.18958 3.21369 3.21944 3.23962 3.49708 3.52156 3.53243 3.55954 3.58949 3.59641 3.59791 3.62960 3.63725 3.71166 3.71710 3.73187 3.73944 3.76251 3.77932 3.78563 3.79339 3.80154 3.82685 4.80593 4.82895 4.83441 4.84547 4.85599 4.87582 4.89627 4.91153 4.97481 5.19118 5.20737 5.23712 5.25592 5.27692 5.30061 5.31833 5.36654 5.44372 5.45702 5.51677 5.53323 5.54049 5.54811 5.57840 5.60252 5.62479 5.71889 49.70665 49.70972 49.73295 49.76750 49.77812 49.79310 49.79642 49.79995 49.83611 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 -0.588334 0.341415 0.309466 0.420484 0.402070 0.307160 -0.620617 0.299589 -0.605276 0.511398 0.306144 0.469733 -0.682670 0.320445 -0.749201 0.413945 -0.620663 0.302502 -0.733154 0.328664 0.422482 -0.736939 0.333054 0.407332 -0.615814 0.354185 0.367797 0.334803 1.00000 2.3202 1.0217 -0.7301 2.6382 19.5606 -47.7393 -44.5738 -7.7927 0.8917 7.4631 43.8114 -23.4885 -20.3230 -7.7927 0.8917 7.4631 54.4036 15.8943 24.6081 14.8791 33.8998 -47.6767 3.9750 -19.1009 -19.7648 -9.2447 -258.6260 -573.4621 -316.8158 -291.6809 26.1466 56.3729 45.1321 -11.2452 39.7321 -281.9905 -341.5918 -164.8751 29.5447 -0.8511 -12.2883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF83 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6588309 RMSD=1.047e-09 Dipole=0.965238,0.0405145,0.3795214 Quadrupole=12.3029001,-6.7421039,-5.5607962,-23.3126379,11.7589097,-8.1420936 PG=C01 [X(H19O9)] 0 -2.6181851771 -0.3659048138 -0.8789081277 0 -2.9037253805 0.5468054166 -1.0369001456 0 -1.9459391209 -0.5517311162 -1.5592633781 0 -0.4435051637 0.3466390531 1.4946337323 0 1.6223395654 -2.1272794543 0.2406429908 0 3.6143259418 -2.8480539043 1.6641527351 0 -2.7888059141 2.5395688257 -1.4069477958 0 -3.225488178 3.1276656485 -0.7779530153 0 0.1825026694 1.1252184814 1.3603043043 0 1.1213423168 0.851646219 1.6060918038 0 -3.0976136979 2.8209018175 -2.2775422956 0 0.1130564514 1.4453424613 0.3491473745 0 0.76908043 -1.9082882136 -0.1609416091 0 0.0937906683 -1.8998496884 0.5352364312 0 -1.4137161797 -0.9244826808 1.3825007312 0 -1.9958586694 -0.7587265479 0.5846887365 0 3.4267303046 -2.133597988 1.0420728786 0 4.12934472 -2.1718683687 0.3806332439 0 2.5459048374 0.3520929258 2.028768684 0 3.1678558328 0.8414737375 2.5757826914 0 2.9727437559 -0.4702804915 1.7270162825 0 -0.167351757 -0.5852466115 -2.2767843819 0 0.0605198588 -0.8861243893 -3.1626975226 0 0.2890898148 -1.1752254535 -1.6298958373 0 -0.0474346665 1.8318249922 -1.0029428265 0 -0.910133289 2.2481007264 -1.1809821852 0 0.0114515627 1.0542897244 -1.6015162426 0 -1.9728160017 -1.2366280827 2.10241674 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:-2.6182,-.3659,-.8789;-2.9037,.5468,-1.0369;-1.9459,-.5517,-1.5593;-.4435,.3466,1.4946;1.6223,-2.1273,.2406;3.6143,-2.8481,1.6642;-2.7888,2.5396,-1.4069;-3.2255,3.1277,-.778;.1825,1.1252,1.3603;1.1213,.8516,1.6061;-3.0976,2.8209,-2.2775;.1131,1.4453,.3491;.7691,-1.9083,-.1609;.0938,-1.8999,.5352;-1.4137,-.9245,1.3825;-1.9959,-.7587,.5847;3.4267,-2.1336,1.0421;4.1293,-2.1719,.3806;2.5459,.3521,2.0288;3.1679,.8415,2.5758;2.9727,-.4703,1.727;-.1674,-.5852,-2.2768;.0605,-.8861,-3.1627;.2891,-1.1752,-1.6299;-.0474,1.8318,-1.0029;-.9101,2.2481,-1.181;.0115,1.0543,-1.6015;-1.9728,-1.2366,2.1024; 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/ CONF83 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 45 607.4404883207 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) -0.0253326764 0.000000 0.969296 0.000000 0.974335 1.548225 0.000000 3.297067 3.535734 3.520038 0.000000 4.726297 5.410001 4.295885 3.458393 0.000000 7.174428 7.829799 6.824958 5.167281 2.552235 0.000000 2.957992 2.030086 3.207766 4.327650 6.629648 8.913935 0.000000 3.547400 2.613699 3.973116 4.542927 7.221732 9.405114 0.965497 0.000000 3.883474 3.950437 3.983252 1.008026 3.729010 5.258957 4.299622 4.494034 0.000000 4.652066 4.824884 4.625706 1.648091 3.315033 4.461627 5.216967 5.455169 1.008302 0.000000 3.513085 2.597749 3.635510 5.234079 7.287230 9.629338 0.965632 1.535977 5.183477 6.063017 0.000000 3.499774 3.439400 3.445257 1.681978 3.879863 5.693977 3.563987 3.904670 1.062893 1.717273 4.370362 0.000000 3.790513 4.503808 3.341689 3.048933 0.968131 3.508497 5.830482 6.457408 3.443897 3.296018 6.465026 3.455054 0.000000 3.421638 4.176462 3.219449 2.501168 1.573204 3.816767 5.638251 6.165873 3.136821 3.126231 6.354705 3.350419 0.969923 0.000000 2.622351 3.199737 3.012670 1.603008 3.459508 5.390794 4.655271 4.936596 2.598015 3.103409 5.500848 3.002486 2.848629 1.985390 0.000000 1.638205 2.271164 2.154500 2.111785 3.883640 6.083149 3.933718 4.298003 2.982631 3.654245 4.713806 3.059563 3.085830 2.381437 1.001433 0.000000 6.584521 7.182016 6.175340 4.618994 1.974375 0.965724 8.152857 8.674411 4.609357 3.813740 8.839343 4.926398 2.925938 3.379350 5.000777 5.612837 0.000000 7.097683 7.672331 6.580055 5.338055 2.511306 1.539446 8.558849 9.138980 5.235275 4.437507 9.177286 5.405162 3.413818 4.047665 5.769336 6.289414 0.965730 0.000000 5.969751 6.255774 5.819582 3.036758 3.193377 3.393436 6.711806 6.992172 2.574925 1.567669 7.515892 3.151995 3.614036 3.648938 4.210215 4.893557 2.815685 3.404998 0.000000 6.846234 7.071238 6.722390 3.802062 4.081053 3.826620 7.363932 7.572916 3.235774 2.264646 8.168782 3.828102 4.561247 4.596581 5.053051 5.760993 3.357132 3.850113 0.962050 0.000000 6.169297 6.573172 5.916055 3.520244 2.603563 2.463612 7.216396 7.591980 3.235049 2.278113 7.982331 3.707552 3.238577 3.428174 4.423350 5.106381 1.855229 2.458836 0.974445 1.574539 0.000000 2.829974 3.210389 1.918159 3.894646 3.452289 5.912053 4.170505 5.038294 4.034415 4.336141 4.493137 3.331282 2.665358 3.115098 3.880576 3.400230 5.131241 5.295360 5.174761 6.058593 5.089581 0.000000 3.558340 3.919063 2.590115 4.844015 3.944930 6.306916 4.789226 5.709235 4.951558 5.185223 4.949682 4.215632 3.249218 3.834509 4.778459 4.276427 5.528803 5.546500 5.887414 6.750577 5.706424 0.962962 0.000000 3.109860 3.675745 2.321441 3.551824 2.486539 4.970544 4.829373 5.620759 3.774215 3.908001 5.278091 3.288613 1.710438 2.291510 3.469431 3.209181 4.231156 4.447818 4.561989 5.481068 4.355204 0.987359 1.576485 0.000000 3.384399 3.132224 3.097604 2.932667 4.473160 6.513306 2.859937 3.439455 2.477317 3.022226 3.450575 1.415371 3.919708 4.038729 3.892852 3.609416 5.654776 5.948893 4.255149 4.911839 4.676948 2.734829 3.473247 3.090092 0.000000 3.137151 2.624800 3.009161 3.315452 5.251513 7.384871 1.914530 2.509369 2.985440 3.720855 2.513089 2.008142 4.597370 4.599865 4.109784 3.652041 6.553598 6.882667 5.083458 5.720304 5.560826 3.127357 3.833110 3.654972 0.974286 0.000000 3.074753 3.012406 2.532285 3.208411 4.013838 6.234868 3.175744 3.931275 2.967603 3.400246 3.639260 1.992068 3.380255 3.646839 3.853700 3.477904 5.367990 5.594109 4.482801 5.240039 4.708789 1.782144 2.490964 2.246915 0.983015 1.565679 0.000000 3.172217 3.728611 3.725280 2.283621 4.145432 5.831374 5.219305 5.377060 3.282446 3.765773 6.075587 3.823321 3.618275 2.677084 0.963487 1.591358 5.575301 6.409023 4.790438 5.564988 5.018643 4.781360 5.654974 4.364647 4.771347 4.904420 4.785890 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:-2.3117,-1.2115,.9704;-3.0011,-.5928,.685;-1.97,-1.6181,.1536;.0973,1.0264,1.2137;2.3146,-1.3401,.012;4.809,-.8279,.183;-3.9237,.8697,-.3786;-4.2717,1.6202,.1193;.2076,1.7018,.4736;1.1806,1.7682,.2175;-4.65,.5791,-.9448;-.4008,1.4079,-.3469;1.3702,-1.5211,.1245;1.1093,-1.2527,1.0193;-.1769,-.2466,2.1486;-1.0427,-.6395,1.8342;4.0942,-.6066,-.4275;4.4042,-.8763,-1.3015;2.7139,1.8261,-.1038;3.2252,2.6304,-.2352;3.2894,1.0575,-.2702;-.8211,-1.7317,-1.3782;-.8704,-2.4196,-2.0503;.0658,-1.7914,-.9485;-1.2506,.9691,-1.3903;-2.1965,1.0699,-1.1798;-1.1114,.0149,-1.5809;-.1958,-.2099,3.1112; 1.0854915 0.4569985 0.4224352 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.67D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658830899497 -688.658830899 1 6.864493530036e+02 -2.830848389100e+03 8.483250495530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. PT1805.900S Tue Aug 1 13:14:40 2023 -19.30470 -19.30110 -19.29182 -19.27289 -19.26918 -19.26266 -19.25991 -19.24638 -19.24384 -1.21129 -1.18921 -1.17994 -1.16140 -1.15801 -1.15617 -1.14423 -1.13402 -1.12787 -0.72018 -0.70988 -0.70566 -0.69643 -0.69258 -0.68782 -0.68117 -0.67190 -0.66264 -0.65491 -0.58627 -0.57921 -0.57550 -0.55001 -0.54368 -0.52435 -0.51902 -0.51769 -0.49855 -0.48904 -0.48200 -0.47156 -0.46937 -0.46293 -0.45992 -0.44363 -0.43967 -0.13366 -0.12164 -0.09454 -0.08150 -0.07626 -0.04250 -0.03956 -0.03575 -0.03288 -0.02216 -0.01461 -0.00746 -0.00102 0.00432 0.01397 0.02649 0.03080 0.03935 0.04130 0.04369 0.05274 0.05552 0.06453 0.07130 0.07515 0.08459 0.08552 0.08941 0.09599 0.10148 0.10550 0.11362 0.11409 0.12204 0.13099 0.13959 0.14234 0.15197 0.15423 0.15838 0.16415 0.16918 0.17578 0.18195 0.19272 0.19710 0.22054 0.23460 0.23864 0.27846 0.28267 0.30851 0.31508 0.34193 0.35091 0.36203 0.36699 0.37215 0.38022 0.39278 0.39830 0.41913 0.43686 0.43925 0.45823 0.46361 0.47039 0.47441 0.49369 0.50057 0.51529 0.52050 0.53246 0.55604 0.76063 0.78599 0.79434 0.80879 0.81851 0.82294 0.83605 0.83845 0.85285 0.86202 0.87438 0.88457 0.88774 0.89966 0.90636 0.91476 0.92220 0.92816 0.93091 0.93424 0.94769 0.95219 0.96280 0.97165 0.98033 1.00010 1.01328 1.05336 1.08291 1.10549 1.11527 1.11790 1.12677 1.14532 1.15378 1.16822 1.17782 1.19463 1.21774 1.23077 1.24191 1.26318 1.27845 1.29042 1.30642 1.32980 1.33490 1.34118 1.35421 1.36582 1.38351 1.40489 1.41964 1.42633 1.44308 1.46213 1.46898 1.49396 1.51308 1.52036 1.53562 1.54042 1.55216 1.57258 1.57574 1.60751 1.62504 1.63439 1.65779 1.69036 1.71932 1.77107 1.81168 1.81337 1.82195 1.88950 1.90954 1.91778 1.93549 1.94593 1.98833 2.00425 2.01959 2.06940 2.07552 2.08929 2.10745 2.16189 2.19997 2.21583 2.23119 2.26172 2.28894 2.31730 2.33361 2.35036 2.38521 2.39641 2.39986 2.40496 2.45079 2.47948 2.52492 2.53389 2.56607 2.58731 2.62842 2.64476 2.64910 2.70004 2.70924 2.74113 2.91848 2.93465 2.93901 2.96141 2.96424 2.97076 2.97376 2.98641 3.00598 3.01144 3.03617 3.04445 3.04759 3.06004 3.08133 3.12728 3.13977 3.15525 3.16321 3.16903 3.17155 3.18320 3.18958 3.21369 3.21944 3.23962 3.49708 3.52156 3.53243 3.55954 3.58949 3.59641 3.59791 3.62960 3.63725 3.71166 3.71710 3.73187 3.73944 3.76251 3.77932 3.78563 3.79339 3.80154 3.82685 4.80593 4.82895 4.83441 4.84547 4.85599 4.87582 4.89627 4.91153 4.97481 5.19118 5.20737 5.23712 5.25592 5.27692 5.30061 5.31833 5.36654 5.44372 5.45702 5.51677 5.53323 5.54049 5.54811 5.57840 5.60252 5.62479 5.71889 49.70665 49.70972 49.73295 49.76750 49.77812 49.79310 49.79642 49.79995 49.83611 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 -0.588334 0.341415 0.309466 0.420484 0.402070 0.307160 -0.620617 0.299589 -0.605276 0.511398 0.306144 0.469733 -0.682670 0.320445 -0.749201 0.413945 -0.620663 0.302502 -0.733154 0.328664 0.422482 -0.736939 0.333054 0.407332 -0.615814 0.354185 0.367797 0.334803 1.00000 2.3202 1.0217 -0.7301 2.6382 19.5606 -47.7393 -44.5738 -7.7927 0.8917 7.4631 43.8114 -23.4885 -20.3230 -7.7927 0.8917 7.4631 54.4036 15.8943 24.6081 14.8791 33.8998 -47.6767 3.9750 -19.1009 -19.7648 -9.2447 -258.6260 -573.4621 -316.8158 -291.6809 26.1466 56.3729 45.1321 -11.2452 39.7321 -281.9905 -341.5918 -164.8751 29.5447 -0.8511 -12.2883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF83 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6588309 RMSD=1.047e-09 Dipole=0.965238,0.0405145,0.3795214 Quadrupole=12.3029001,-6.7421039,-5.5607962,-23.3126379,11.7589097,-8.1420936 PG=C01 [X(H19O9)] 0 -2.6181851771 -0.3659048138 -0.8789081277 0 -2.9037253805 0.5468054166 -1.0369001456 0 -1.9459391209 -0.5517311162 -1.5592633781 0 -0.4435051637 0.3466390531 1.4946337323 0 1.6223395654 -2.1272794543 0.2406429908 0 3.6143259418 -2.8480539043 1.6641527351 0 -2.7888059141 2.5395688257 -1.4069477958 0 -3.225488178 3.1276656485 -0.7779530153 0 0.1825026694 1.1252184814 1.3603043043 0 1.1213423168 0.851646219 1.6060918038 0 -3.0976136979 2.8209018175 -2.2775422956 0 0.1130564514 1.4453424613 0.3491473745 0 0.76908043 -1.9082882136 -0.1609416091 0 0.0937906683 -1.8998496884 0.5352364312 0 -1.4137161797 -0.9244826808 1.3825007312 0 -1.9958586694 -0.7587265479 0.5846887365 0 3.4267303046 -2.133597988 1.0420728786 0 4.12934472 -2.1718683687 0.3806332439 0 2.5459048374 0.3520929258 2.028768684 0 3.1678558328 0.8414737375 2.5757826914 0 2.9727437559 -0.4702804915 1.7270162825 0 -0.167351757 -0.5852466115 -2.2767843819 0 0.0605198588 -0.8861243893 -3.1626975226 0 0.2890898148 -1.1752254535 -1.6298958373 0 -0.0474346665 1.8318249922 -1.0029428265 0 -0.910133289 2.2481007264 -1.1809821852 0 0.0114515627 1.0542897244 -1.6015162426 0 -1.9728160017 -1.2366280827 2.10241674 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:-2.6182,-.3659,-.8789;-2.9037,.5468,-1.0369;-1.9459,-.5517,-1.5593;-.4435,.3466,1.4946;1.6223,-2.1273,.2406;3.6143,-2.8481,1.6642;-2.7888,2.5396,-1.4069;-3.2255,3.1277,-.778;.1825,1.1252,1.3603;1.1213,.8516,1.6061;-3.0976,2.8209,-2.2775;.1131,1.4453,.3491;.7691,-1.9083,-.1609;.0938,-1.8999,.5352;-1.4137,-.9245,1.3825;-1.9959,-.7587,.5847;3.4267,-2.1336,1.0421;4.1293,-2.1719,.3806;2.5459,.3521,2.0288;3.1679,.8415,2.5758;2.9727,-.4703,1.727;-.1674,-.5852,-2.2768;.0605,-.8861,-3.1627;.2891,-1.1752,-1.6299;-.0474,1.8318,-1.0029;-.9101,2.2481,-1.181;.0115,1.0543,-1.6015;-1.9728,-1.2366,2.1024; 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/ CONF83 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 45 607.4404883207 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) -0.0253326764 0.000000 0.969296 0.000000 0.974335 1.548225 0.000000 3.297067 3.535734 3.520038 0.000000 4.726297 5.410001 4.295885 3.458393 0.000000 7.174428 7.829799 6.824958 5.167281 2.552235 0.000000 2.957992 2.030086 3.207766 4.327650 6.629648 8.913935 0.000000 3.547400 2.613699 3.973116 4.542927 7.221732 9.405114 0.965497 0.000000 3.883474 3.950437 3.983252 1.008026 3.729010 5.258957 4.299622 4.494034 0.000000 4.652066 4.824884 4.625706 1.648091 3.315033 4.461627 5.216967 5.455169 1.008302 0.000000 3.513085 2.597749 3.635510 5.234079 7.287230 9.629338 0.965632 1.535977 5.183477 6.063017 0.000000 3.499774 3.439400 3.445257 1.681978 3.879863 5.693977 3.563987 3.904670 1.062893 1.717273 4.370362 0.000000 3.790513 4.503808 3.341689 3.048933 0.968131 3.508497 5.830482 6.457408 3.443897 3.296018 6.465026 3.455054 0.000000 3.421638 4.176462 3.219449 2.501168 1.573204 3.816767 5.638251 6.165873 3.136821 3.126231 6.354705 3.350419 0.969923 0.000000 2.622351 3.199737 3.012670 1.603008 3.459508 5.390794 4.655271 4.936596 2.598015 3.103409 5.500848 3.002486 2.848629 1.985390 0.000000 1.638205 2.271164 2.154500 2.111785 3.883640 6.083149 3.933718 4.298003 2.982631 3.654245 4.713806 3.059563 3.085830 2.381437 1.001433 0.000000 6.584521 7.182016 6.175340 4.618994 1.974375 0.965724 8.152857 8.674411 4.609357 3.813740 8.839343 4.926398 2.925938 3.379350 5.000777 5.612837 0.000000 7.097683 7.672331 6.580055 5.338055 2.511306 1.539446 8.558849 9.138980 5.235275 4.437507 9.177286 5.405162 3.413818 4.047665 5.769336 6.289414 0.965730 0.000000 5.969751 6.255774 5.819582 3.036758 3.193377 3.393436 6.711806 6.992172 2.574925 1.567669 7.515892 3.151995 3.614036 3.648938 4.210215 4.893557 2.815685 3.404998 0.000000 6.846234 7.071238 6.722390 3.802062 4.081053 3.826620 7.363932 7.572916 3.235774 2.264646 8.168782 3.828102 4.561247 4.596581 5.053051 5.760993 3.357132 3.850113 0.962050 0.000000 6.169297 6.573172 5.916055 3.520244 2.603563 2.463612 7.216396 7.591980 3.235049 2.278113 7.982331 3.707552 3.238577 3.428174 4.423350 5.106381 1.855229 2.458836 0.974445 1.574539 0.000000 2.829974 3.210389 1.918159 3.894646 3.452289 5.912053 4.170505 5.038294 4.034415 4.336141 4.493137 3.331282 2.665358 3.115098 3.880576 3.400230 5.131241 5.295360 5.174761 6.058593 5.089581 0.000000 3.558340 3.919063 2.590115 4.844015 3.944930 6.306916 4.789226 5.709235 4.951558 5.185223 4.949682 4.215632 3.249218 3.834509 4.778459 4.276427 5.528803 5.546500 5.887414 6.750577 5.706424 0.962962 0.000000 3.109860 3.675745 2.321441 3.551824 2.486539 4.970544 4.829373 5.620759 3.774215 3.908001 5.278091 3.288613 1.710438 2.291510 3.469431 3.209181 4.231156 4.447818 4.561989 5.481068 4.355204 0.987359 1.576485 0.000000 3.384399 3.132224 3.097604 2.932667 4.473160 6.513306 2.859937 3.439455 2.477317 3.022226 3.450575 1.415371 3.919708 4.038729 3.892852 3.609416 5.654776 5.948893 4.255149 4.911839 4.676948 2.734829 3.473247 3.090092 0.000000 3.137151 2.624800 3.009161 3.315452 5.251513 7.384871 1.914530 2.509369 2.985440 3.720855 2.513089 2.008142 4.597370 4.599865 4.109784 3.652041 6.553598 6.882667 5.083458 5.720304 5.560826 3.127357 3.833110 3.654972 0.974286 0.000000 3.074753 3.012406 2.532285 3.208411 4.013838 6.234868 3.175744 3.931275 2.967603 3.400246 3.639260 1.992068 3.380255 3.646839 3.853700 3.477904 5.367990 5.594109 4.482801 5.240039 4.708789 1.782144 2.490964 2.246915 0.983015 1.565679 0.000000 3.172217 3.728611 3.725280 2.283621 4.145432 5.831374 5.219305 5.377060 3.282446 3.765773 6.075587 3.823321 3.618275 2.677084 0.963487 1.591358 5.575301 6.409023 4.790438 5.564988 5.018643 4.781360 5.654974 4.364647 4.771347 4.904420 4.785890 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:-2.3117,-1.2115,.9704;-3.0011,-.5928,.685;-1.97,-1.6181,.1536;.0973,1.0264,1.2137;2.3146,-1.3401,.012;4.809,-.8279,.183;-3.9237,.8697,-.3786;-4.2717,1.6202,.1193;.2076,1.7018,.4736;1.1806,1.7682,.2175;-4.65,.5791,-.9448;-.4008,1.4079,-.3469;1.3702,-1.5211,.1245;1.1093,-1.2527,1.0193;-.1769,-.2466,2.1486;-1.0427,-.6395,1.8342;4.0942,-.6066,-.4275;4.4042,-.8763,-1.3015;2.7139,1.8261,-.1038;3.2252,2.6304,-.2352;3.2894,1.0575,-.2702;-.8211,-1.7317,-1.3782;-.8704,-2.4196,-2.0503;.0658,-1.7914,-.9485;-1.2506,.9691,-1.3903;-2.1965,1.0699,-1.1798;-1.1114,.0149,-1.5809;-.1958,-.2099,3.1112; 1.0854915 0.4569985 0.4224352 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 8.73D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.666794556347 -688.685156494221 -0.018361937874 -688.685242809874 -0.000086315653 -688.685282737084 -0.000039927211 -688.685292129998 -0.000009392914 -688.685292357342 -0.000000227343 -688.685292405578 -0.000000048237 -688.685292408242 -0.000000002664 -688.685292408313 -0.000000000071 -688.685292408 9 6.863801103206e+02 -2.830881349378e+03 8.484007910045e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903664 LenY= 1414571312 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. PT1903.500S Tue Aug 1 13:18:40 2023 -19.30460 -19.29972 -19.29065 -19.27264 -19.26856 -19.26297 -19.25955 -19.24647 -19.24410 -1.21033 -1.18709 -1.17801 -1.16026 -1.15686 -1.15513 -1.14323 -1.13302 -1.12682 -0.71908 -0.70891 -0.70347 -0.69441 -0.69129 -0.68660 -0.67991 -0.67090 -0.66159 -0.65399 -0.58599 -0.57893 -0.57477 -0.54960 -0.54330 -0.52445 -0.51980 -0.51792 -0.49867 -0.48858 -0.48173 -0.47162 -0.47008 -0.46377 -0.46018 -0.44451 -0.44054 -0.13383 -0.12156 -0.09518 -0.08305 -0.07772 -0.04350 -0.04036 -0.03624 -0.03385 -0.02308 -0.01508 -0.00768 -0.00174 0.00373 0.01321 0.02533 0.02957 0.03776 0.04049 0.04222 0.05115 0.05431 0.06186 0.06735 0.07323 0.08128 0.08277 0.08586 0.09240 0.09735 0.10215 0.10874 0.11040 0.11927 0.12692 0.13590 0.13900 0.14749 0.15047 0.15287 0.15908 0.16496 0.16896 0.17502 0.18675 0.18910 0.20641 0.22677 0.23165 0.27099 0.27521 0.28846 0.29308 0.32660 0.33242 0.34045 0.34757 0.35258 0.35633 0.36667 0.37566 0.38720 0.39463 0.39996 0.40943 0.41692 0.42135 0.43392 0.43998 0.44918 0.45756 0.47066 0.47797 0.48047 0.49376 0.50172 0.50414 0.51877 0.53232 0.53886 0.54833 0.55172 0.56089 0.57603 0.59510 0.60451 0.61145 0.62075 0.62347 0.63670 0.63969 0.65684 0.66909 0.68380 0.68943 0.69889 0.70921 0.71509 0.72035 0.72523 0.72809 0.73837 0.74565 0.74992 0.75618 0.77761 0.78777 0.79932 0.80416 0.81082 0.81753 0.83237 0.83936 0.84640 0.85426 0.85645 0.86754 0.87321 0.87908 0.88403 0.89057 0.89395 0.90676 0.91299 0.91999 0.92517 0.93549 0.94623 0.95039 0.95765 0.96339 0.97298 0.97536 0.99370 0.99775 1.00340 1.01192 1.02613 1.04189 1.04280 1.04591 1.05827 1.05988 1.06831 1.07688 1.08455 1.09476 1.10631 1.12054 1.13096 1.13388 1.15876 1.15930 1.18105 1.19558 1.20112 1.20258 1.22527 1.23896 1.25181 1.27021 1.27431 1.29164 1.29825 1.30162 1.31806 1.33021 1.33458 1.33898 1.35658 1.35855 1.36919 1.39331 1.40084 1.40258 1.41649 1.42427 1.43840 1.46402 1.46741 1.47693 1.48995 1.50837 1.51411 1.55440 1.56354 1.58903 1.59714 1.60719 1.62612 1.64512 1.67231 1.69929 1.71550 1.72470 1.76461 1.79748 1.80318 1.82985 1.85428 1.87220 1.90274 1.92192 1.97206 1.99439 2.01268 2.07747 2.09692 2.12361 2.15038 2.17094 2.23304 2.53807 2.55502 2.56844 2.59804 2.60827 2.61850 2.62301 2.64903 2.66084 2.66977 2.70083 2.72484 2.74563 2.78187 2.78985 2.82169 2.82575 2.88655 2.91104 2.94072 2.95477 2.99331 3.01476 3.03364 3.06074 3.06542 3.08121 3.09506 3.13031 3.13398 3.14317 3.15170 3.16428 3.17163 3.18070 3.18488 3.19656 3.20905 3.21268 3.23846 3.23866 3.24268 3.25327 3.26135 3.26849 3.27338 3.28371 3.29216 3.30198 3.31227 3.31390 3.33194 3.33765 3.35025 3.36492 3.36917 3.39383 3.40707 3.43362 3.43687 3.45722 3.48004 3.50992 3.53730 3.55181 3.56673 3.66466 3.69617 3.70657 3.71660 3.73525 3.78216 3.81951 3.82311 3.83048 3.85189 3.87901 3.88275 3.89186 3.90421 3.92919 3.97122 3.99036 4.00449 4.00641 4.02131 4.02815 4.03858 4.04889 4.05725 4.09044 4.11524 4.13199 4.16061 4.19060 4.21757 4.23673 4.24831 4.26003 4.26361 4.27047 4.32793 4.40748 4.41786 4.47254 4.50649 4.51160 4.52992 4.55665 4.57934 4.59979 4.60761 4.63658 4.67524 4.68655 4.73125 4.73748 4.74191 4.75922 4.80214 4.82560 4.87764 4.91748 4.93585 4.95732 4.97158 4.99819 5.00567 5.02080 5.03314 5.03470 5.04990 5.06257 5.06355 5.07203 5.07688 5.08780 5.10077 5.11088 5.11502 5.11839 5.13254 5.13935 5.14838 5.16322 5.18855 5.21519 5.21739 5.22823 5.24253 5.25592 5.26250 5.27394 5.28050 5.29638 5.30731 5.32613 5.33256 5.33824 5.34654 5.35355 5.37413 5.38265 5.38742 5.41753 5.41859 5.42079 5.42852 5.42978 5.43332 5.45249 5.46738 5.47734 5.49123 5.49938 5.50617 5.51968 5.54424 5.55962 5.57442 5.57759 5.58794 5.62813 5.64198 5.64978 5.66197 5.67710 5.69496 5.70134 5.74515 5.77283 5.78162 6.54698 6.65544 6.78328 6.80152 6.81963 6.82916 6.83630 6.84494 6.87303 6.88312 6.88719 6.90545 6.90863 6.93285 6.93982 6.95131 6.97392 6.99592 7.01843 14.19705 14.20177 14.21182 14.21858 14.23335 14.23429 14.24620 14.25591 14.25878 14.26566 14.26709 14.27786 14.28401 14.28642 14.29375 14.30075 14.30860 14.31815 14.32200 14.33119 14.34430 14.35675 14.36724 14.37594 14.38349 14.42046 14.44301 14.50351 14.50707 14.53945 14.55340 14.56432 14.57066 14.57874 14.61608 14.68599 14.77455 14.89586 14.90687 14.91671 14.92162 14.92833 14.94444 14.96727 14.97646 49.81369 49.82014 49.87160 49.89551 49.91198 49.91722 49.92414 49.93619 49.94712 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 -0.599664 0.322827 0.293900 0.458789 0.367207 0.267496 -0.525738 0.262051 -0.718315 0.526115 0.265667 0.610154 -0.621320 0.266720 -0.732991 0.466017 -0.532950 0.262634 -0.643633 0.250990 0.400637 -0.676473 0.285062 0.414345 -0.661561 0.341192 0.360502 0.290341 1.00000 2.2200 1.0402 -0.7031 2.5504 18.2697 -47.1695 -44.2209 -7.5297 0.8532 7.2393 42.6432 -22.7959 -19.8473 -7.5297 0.8532 7.2393 52.4719 16.1690 24.1873 14.2427 32.5529 -46.1826 3.5890 -18.7540 -19.2690 -8.7275 -295.6370 -569.5205 -315.8552 -285.0708 26.3918 56.0990 44.4306 -11.1161 38.4039 -283.8079 -340.1889 -163.6278 29.1140 -1.3300 -11.5358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF83 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6852924 RMSD=7.664e-09 Dipole=0.9287417,0.0596957,0.3751117 Quadrupole=11.9849615,-6.5570671,-5.4278944,-22.6599547,11.4906829,-7.8880684 PG=C01 [X(H19O9)] 0 -2.6181851771 -0.3659048138 -0.8789081277 0 -2.9037253805 0.5468054166 -1.0369001456 0 -1.9459391209 -0.5517311162 -1.5592633781 0 -0.4435051637 0.3466390531 1.4946337323 0 1.6223395654 -2.1272794543 0.2406429908 0 3.6143259418 -2.8480539043 1.6641527351 0 -2.7888059141 2.5395688257 -1.4069477958 0 -3.225488178 3.1276656485 -0.7779530153 0 0.1825026694 1.1252184814 1.3603043043 0 1.1213423168 0.851646219 1.6060918038 0 -3.0976136979 2.8209018175 -2.2775422956 0 0.1130564514 1.4453424613 0.3491473745 0 0.76908043 -1.9082882136 -0.1609416091 0 0.0937906683 -1.8998496884 0.5352364312 0 -1.4137161797 -0.9244826808 1.3825007312 0 -1.9958586694 -0.7587265479 0.5846887365 0 3.4267303046 -2.133597988 1.0420728786 0 4.12934472 -2.1718683687 0.3806332439 0 2.5459048374 0.3520929258 2.028768684 0 3.1678558328 0.8414737375 2.5757826914 0 2.9727437559 -0.4702804915 1.7270162825 0 -0.167351757 -0.5852466115 -2.2767843819 0 0.0605198588 -0.8861243893 -3.1626975226 0 0.2890898148 -1.1752254535 -1.6298958373 0 -0.0474346665 1.8318249922 -1.0029428265 0 -0.910133289 2.2481007264 -1.1809821852 0 0.0114515627 1.0542897244 -1.6015162426 0 -1.9728160017 -1.2366280827 2.10241674