Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization basicity/ CONF113 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:.0314,-2.5162,-.6635;-.1238,-3.2788,-1.2277;.0849,-2.8529,.2742;1.837,.589,-.4919;1.4897,-1.5203,-.9099;-1.3813,-.4476,1.5508;-1.8154,-.5742,-.2038;-2.7179,-.8428,-.3957;1.5218,1.5049,-.1964;1.4101,1.5071,.8158;-1.2311,-1.3032,-.5107;.5763,1.7139,-.6313;2.2081,-.8582,-.8708;2.82,-1.0339,-1.5881;0,-3.1221,1.869;.7502,-3.4558,2.3652;-.9627,-.5135,2.4347;-1.6594,-.3618,3.0794;1.0268,1.4108,2.2879;1.6907,1.3833,2.9795;.3502,.7339,2.4801;-1.2446,2.7362,-3.5895;-1.9417,3.3925,-3.6668;-.5253,3.0523,-4.1414;-.7279,1.8895,-1.0878;-1.2609,1.0941,-.925;-.8962,2.206,-2.0032;-.2904,-2.3016,2.3005; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228753/Gau-22033.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228753/" 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/ CONF113 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 28 20 21 23 24 27 26 27 0.9612 0.9978 1.7831 1.7575 1.6196 1.0127 1.5413 0.9777 1.8119 0.9803 0.9609 0.9834 1.9002 1.0184 1.0615 1.5241 1.3929 0.9591 0.9594 0.9715 0.9612 1.8116 1.9149 0.9591 0.9762 0.9606 0.9601 1.7085 0.9712 0.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 1 4 4 5 3 3 16 6 6 6 18 18 21 10 10 20 23 23 24 12 12 26 7 15 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 26 28 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 7 5 14 14 16 28 28 18 21 28 21 28 28 20 21 21 24 27 27 26 27 27 25 17 107.0094 119.6132 118.8541 105.9305 100.937 102.3603 115.9757 102.2205 103.6648 106.7666 116.3357 111.0378 109.0316 109.616 108.0004 164.9361 117.9549 120.6323 108.3496 121.7369 108.221 107.3271 106.533 106.6025 98.603 113.5616 116.6719 112.9726 121.6169 114.0993 108.5353 105.8107 115.7676 118.8867 110.8368 120.3998 109.0167 160.5276 157.6222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 1 7 9 9 17 22 1 9 1 7 9 9 17 22 3 4 5 6 10 12 21 27 3 4 5 6 10 12 21 27 15 13 13 17 19 25 19 25 15 13 13 17 19 25 19 25 6 6 21 3 1 1 5 14 6 6 21 3 1 1 5 14 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.1596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7979 166.8322 166.8352 173.4406 175.6698 170.3675 181.0574 179.5806 180.1098 180.7177 175.463 186.4968 174.8299 171.3956 181.8708 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 11 11 2 2 5 5 11 11 2 3 5 8 8 8 11 11 11 26 26 26 10 10 12 12 6 8 26 6 8 11 4 4 12 12 4 4 10 10 3 16 6 6 18 18 28 28 6 18 21 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 25 25 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 17 17 17 17 17 17 17 17 17 13 13 13 13 11 11 11 26 26 26 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 25 25 25 25 26 26 4 14 4 14 4 14 16 28 16 28 16 28 7 7 7 18 21 28 18 21 28 18 21 28 5 14 5 14 1 1 1 25 25 25 20 21 20 21 26 27 26 27 17 17 10 20 10 20 10 20 15 15 15 12 26 12 26 7 7 147.231 3.5486 -90.982 125.3356 12.6779 -131.0046 84.9273 -151.8796 -47.5448 75.6483 -151.5695 -28.3764 156.8759 40.3473 -68.8322 -27.339 -152.8618 92.9254 -141.2695 93.2077 -21.0051 104.6237 -20.899 -135.1118 78.6457 -144.4753 -37.5995 99.2795 -16.08 -138.3084 93.936 39.7305 168.2879 -69.3506 74.3342 -58.4393 -169.3504 57.8761 46.2008 -82.5499 -70.4331 160.8161 9.2687 142.3328 -28.4249 -166.74 -144.1163 77.5687 76.5874 -61.7277 19.7255 133.1833 -92.4849 -137.4925 92.8407 -9.4026 -139.0693 17.5117 152.2502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 596.7109477367 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.13D-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 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00074 0.00091 0.00147 0.00259 0.00359 0.00420 0.00488 0.00570 0.00669 0.00729 0.00827 0.00977 0.01135 0.01166 0.01227 0.01505 0.01908 0.02072 0.02266 0.02464 0.02823 0.03000 0.03233 0.03368 0.03533 0.04519 0.04630 0.04758 0.05097 0.05323 0.05502 0.05655 0.05772 0.06234 0.06436 0.06712 0.07077 0.07233 0.07546 0.07954 0.08070 0.08533 0.08751 0.09061 0.09893 0.10308 0.10643 0.11076 0.12058 0.12906 0.13368 0.13665 0.14412 0.15170 0.15474 0.15918 0.16835 0.18980 0.36326 0.42840 0.43943 0.45273 0.48064 0.49041 0.49734 0.50366 0.50908 0.52063 0.53162 0.55189 0.55255 0.55373 0.55399 0.55568 0.56006 0.56426 0.62125 -4.03928232e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1.82209 1.87723 3.39592 3.39307 3.15117 1.91187 2.94225 1.85153 3.46373 1.85541 1.82230 1.86150 3.55392 1.91187 1.98759 2.95576 2.69724 1.81756 1.81757 1.84045 1.82168 3.43649 3.58656 1.81886 1.84930 1.82045 1.82000 3.28257 1.84004 1.85447 1.86798 2.04600 2.05036 1.91510 1.76170 1.80059 2.04621 1.83171 1.72999 1.85948 2.02188 1.96802 1.91742 1.89886 1.89379 2.87718 2.06487 2.20065 1.90314 2.27313 1.98627 1.88830 1.86574 1.96289 1.75965 2.10047 2.09105 1.65468 2.14127 2.00647 1.89354 1.85799 2.13980 2.20837 1.97673 2.14983 1.91726 2.76262 2.71347 2.89355 3.02466 2.92343 2.87868 3.02673 3.05531 2.84693 3.17963 3.16227 3.04217 3.29252 3.03080 3.21150 3.04970 3.13353 3.14693 2.87062 -0.73619 -1.22055 1.45583 0.60607 -3.00073 1.29602 -2.49735 -1.03417 1.45564 -2.86481 -0.37500 2.69361 0.67091 -1.30953 -0.42296 -2.84849 1.76370 -2.45178 1.40587 -0.26513 1.81942 -0.60611 -2.27711 0.98673 -1.62793 -1.04058 2.62795 -0.35880 -2.54034 1.50617 0.70594 2.91135 -1.22316 2.47022 -1.45717 -1.78395 0.57185 0.80646 -1.57762 -1.24173 2.65738 0.07567 2.73986 -0.12542 2.39371 -2.36708 0.15204 1.65427 -2.10979 0.34136 2.37956 -1.64804 -1.95593 1.90851 0.72233 -1.69642 0.47841 2.95743 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00015 -0.00008 0.00001 0.00002 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00003 0.00004 0.00002 -0.00015 -0.00003 0.00013 -0.00008 0.00000 -0.00001 0.00003 -0.00002 0.00009 0.00010 0.00002 -0.00011 0.00004 0.00003 0.00032 -0.00001 -0.00014 -0.00002 -0.00004 0.00002 0.00019 0.00001 -0.00020 0.00015 -0.00013 -0.00018 0.00024 -0.00006 0.00000 -0.00001 -0.00004 -0.00018 0.00004 0.00006 0.00021 0.00005 0.00009 -0.00002 -0.00019 -0.00009 0.00013 0.00001 -0.00024 -0.00003 -0.00003 -0.00006 0.00001 -0.00026 0.00013 -0.00006 -0.00001 -0.00015 0.00035 0.00110 0.00021 0.00096 0.00017 0.00091 0.00079 0.00037 0.00091 0.00050 0.00078 0.00036 0.00043 0.00047 0.00061 0.00011 0.00022 0.00035 0.00008 0.00019 0.00032 0.00001 0.00012 0.00026 -0.00020 -0.00103 -0.00012 -0.00095 -0.00091 -0.00083 -0.00088 -0.00007 -0.00020 -0.00010 0.00012 0.00004 0.00016 0.00008 0.00000 0.00008 -0.00006 0.00001 -0.00055 -0.00090 -0.00023 -0.00029 -0.00030 -0.00037 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2.14112 2.00668 1.89356 1.85799 2.13989 2.20842 1.97665 2.14984 1.91728 2.76284 2.71351 2.89364 3.02455 2.92332 2.87861 3.02684 3.05533 2.84681 3.17957 3.16228 3.04210 3.29240 3.03061 3.21164 3.04966 3.13366 3.14676 2.87098 -0.73501 -1.22039 1.45680 0.60622 -2.99977 1.29676 -2.49703 -1.03329 1.45611 -2.86406 -0.37467 2.69426 0.67160 -1.30869 -0.42280 -2.84830 1.76411 -2.45167 1.40602 -0.26476 1.81955 -0.60594 -2.27673 0.98655 -1.62900 -1.04055 2.62708 -0.35986 -2.54138 1.50506 0.70573 2.91110 -1.22333 2.47013 -1.45718 -1.78416 0.57171 0.80645 -1.57762 -1.24163 2.65749 0.07516 2.73904 -0.12554 2.39371 -2.36729 0.15195 1.65409 -2.10985 0.34168 2.37998 -1.64779 -1.95611 1.90838 0.72248 -1.69621 0.47876 2.95775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001774 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.019795e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 28 20 21 23 24 27 26 27 0.9642 0.9934 1.797 1.7955 1.6675 1.0117 1.557 0.9798 1.8329 0.9818 0.9643 0.9851 1.8807 1.0117 1.0518 1.5641 1.4273 0.9618 0.9618 0.9739 0.964 1.8185 1.8979 0.9625 0.9786 0.9633 0.9631 1.7371 0.9737 0.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 1 4 4 5 3 3 16 6 6 6 18 18 21 10 10 20 23 23 24 12 12 26 7 15 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 26 28 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 7 5 14 14 16 28 28 18 21 28 21 28 28 20 21 21 24 27 27 26 27 27 25 17 107.0275 117.227 117.4772 109.7274 100.9377 103.1665 117.2392 104.9494 99.1213 106.5402 115.8453 112.759 109.8603 108.7965 108.506 164.8505 118.3084 126.088 109.0418 130.2408 113.8052 108.1914 106.8989 112.4654 100.8206 120.3478 119.8081 94.8061 122.686 114.9621 108.492 106.455 122.6014 126.5303 113.2582 123.1761 109.8507 158.2866 155.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 9 1 7 9 9 17 22 1 9 1 7 9 9 17 3 4 5 6 10 12 21 27 3 4 5 6 10 12 21 15 13 13 17 19 25 19 25 15 13 13 17 19 25 19 6 6 21 3 1 1 5 14 6 6 21 3 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.7882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.3004 167.5 164.9363 173.419 175.0566 163.1172 182.1796 181.1847 174.3033 188.6474 173.6518 184.0056 174.7352 179.5381 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 11 11 2 2 5 5 11 11 2 3 5 8 8 8 11 11 11 26 26 26 10 10 12 12 6 8 26 6 8 11 4 4 12 12 4 4 10 10 3 16 6 6 18 18 28 28 6 18 21 23 23 24 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 25 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 17 17 17 17 17 17 17 17 17 13 13 13 13 11 11 11 26 26 26 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 25 25 25 25 26 4 14 4 14 4 14 16 28 16 28 16 28 7 7 7 18 21 28 18 21 28 18 21 28 5 14 5 14 1 1 1 25 25 25 20 21 20 21 26 27 26 27 17 17 10 20 10 20 10 20 15 15 15 12 26 12 26 7 164.4743 -42.1804 -69.9325 83.4128 34.7254 -171.9293 74.2566 -143.0875 -59.2538 83.4021 -164.1417 -21.4858 154.3322 38.4403 -75.0303 -24.2337 -163.2064 101.0526 -140.4769 80.5504 -15.1907 104.2449 -34.7278 -130.4688 56.5356 -93.2736 -59.6206 150.5702 -20.5575 -145.551 86.2972 40.4476 166.808 -70.0818 141.533 -83.4897 -102.2126 32.7647 46.2067 -90.391 -71.1458 152.2565 4.3356 156.9825 -7.186 137.1493 -135.6238 8.7114 94.7825 -120.8823 19.5582 136.3385 -94.426 -112.0665 109.3495 41.3865 -97.1975 27.4108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0234756261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.453501 3.898762 3.154802 3.737461 3.930069 2.129135 4.493237 5.348813 6.534480 7.325870 5.007330 5.529306 4.843732 5.419881 4.811938 1.737064 2.397628 2.436517 0.981343 1.600027 0.000000 3.091906 3.754863 2.245036 4.542091 3.996935 2.294736 3.433420 4.024162 4.717163 4.121165 3.185711 4.845024 4.603073 5.204405 0.973925 1.567965 1.897928 2.519996 3.402255 4.099919 2.736323 7.814981 8.437984 8.408713 5.193488 4.658016 6.130032 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 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= 2.14D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 8.40902712e-02 -8.51025154e-01 -1.16419092e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000788442 0.002716911 0.000087884 -0.000431479 -0.002178573 -0.002100089 -0.000251201 -0.001321307 -0.000073349 -0.000462499 0.001743297 0.000606044 -0.001725668 -0.002504046 -0.000516422 -0.002180921 0.000230456 -0.001893777 0.002426118 0.003751123 0.001591317 -0.003250451 -0.000810471 -0.000881776 0.000515973 0.000602331 0.000707540 0.000548344 0.000133475 -0.002349235 0.000516370 -0.002160793 -0.001432070 0.002002269 -0.000349550 0.000897096 0.000047350 0.001547154 0.001209548 0.002826624 -0.001281127 -0.002146609 -0.000573504 0.000100222 -0.001998673 0.002218114 -0.002132533 0.002371735 0.003627830 -0.001035075 -0.000603634 -0.002453424 0.000506309 0.002492650 0.000253806 0.000999330 -0.001209952 0.001938588 0.000614993 0.003069054 -0.001820337 -0.001955771 0.001457177 0.000336805 -0.001904346 0.002763726 -0.003044426 0.002239788 -0.000937862 0.002613514 0.000821105 -0.003074984 -0.000627798 0.000860603 -0.000322500 -0.001959162 -0.002451103 0.000535769 -0.000798161 0.000314870 -0.000641486 -0.001081115 0.002902730 0.002392878 0.003751123 0.001743614 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.662497786921 -688.662498166199 -0.000000379278 -688.662498168214 -0.000000002015 -688.662498170115 -0.000000001901 -688.662498170340 -0.000000000225 -688.662498170 5 6.864563445050e+02 -2.804901324499e+03 8.354629128168e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13703.900S Tue Aug 1 12:21:20 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 -0.747869 0.320169 0.435758 0.476218 0.391403 0.365495 -0.677449 0.317316 -0.642871 0.464690 0.370481 0.477575 -0.675806 0.316276 -0.629676 0.302608 -0.667320 0.303150 -0.668199 0.313845 0.393829 -0.588539 0.299143 0.296157 -0.752437 0.362523 0.487451 0.356079 1.00000 -19.29598 -19.27955 -19.27742 -19.27368 -19.26549 -19.26389 -19.26288 -19.25679 -19.25177 -1.20398 -1.17505 -1.16554 -1.16097 -1.15457 -1.15137 -1.14857 -1.14006 -1.13629 -0.70960 -0.70313 -0.69947 -0.68882 -0.68371 -0.68192 -0.67997 -0.67577 -0.67295 -0.66942 -0.58034 -0.57458 -0.55826 -0.54840 -0.54170 -0.52766 -0.51828 -0.51098 -0.49891 -0.48079 -0.47387 -0.47011 -0.46179 -0.45948 -0.45563 -0.45358 -0.45184 -0.13206 -0.09686 -0.09481 -0.08646 -0.07492 -0.06102 -0.05407 -0.03061 -0.01723 -0.01294 -0.00616 -0.00542 0.00788 0.01072 0.01561 0.02033 0.02207 0.02746 0.02862 0.03905 0.05403 0.05446 0.06400 0.06859 0.08282 0.08353 0.08924 0.09197 0.10272 0.10780 0.11278 0.11676 0.11821 0.12184 0.12820 0.13315 0.14205 0.14286 0.15356 0.15972 0.17055 0.17432 0.18255 0.18908 0.19324 0.20245 0.20850 0.21854 0.22945 0.25547 0.26238 0.28142 0.30551 0.32025 0.33168 0.37105 0.37995 0.38345 0.38958 0.39603 0.40400 0.42084 0.42428 0.43366 0.45036 0.45642 0.45921 0.47291 0.47646 0.48532 0.50442 0.51357 0.52685 0.55077 0.79209 0.79443 0.80255 0.81458 0.83232 0.83881 0.85790 0.86222 0.87151 0.87646 0.88341 0.88695 0.90032 0.90380 0.91666 0.91916 0.92673 0.93255 0.93803 0.94755 0.95285 0.95942 0.96209 0.97211 0.99286 1.00712 1.01237 1.07787 1.11002 1.12150 1.12904 1.13126 1.14496 1.14847 1.15718 1.16348 1.17640 1.17958 1.19168 1.21778 1.22412 1.24301 1.24773 1.25259 1.27869 1.28896 1.29504 1.31706 1.34025 1.35404 1.36680 1.37575 1.39523 1.40975 1.42326 1.44347 1.44721 1.45926 1.48102 1.49533 1.50582 1.52170 1.53334 1.56527 1.58542 1.59846 1.61611 1.63157 1.65248 1.67688 1.73358 1.79215 1.81111 1.85039 1.88033 1.88598 1.89491 1.90083 1.90268 1.90770 1.96150 2.03784 2.09972 2.11634 2.12265 2.13038 2.14269 2.17627 2.19256 2.19396 2.22703 2.23720 2.24859 2.25016 2.33328 2.34148 2.35429 2.39708 2.41289 2.43632 2.44011 2.48164 2.51153 2.53254 2.55380 2.59439 2.62333 2.62619 2.63817 2.67314 2.69255 2.69828 2.94199 2.94572 2.95613 2.96705 2.98264 2.98774 2.99661 3.00185 3.00612 3.01109 3.01503 3.02664 3.03556 3.04813 3.05597 3.09027 3.14277 3.15232 3.15547 3.16324 3.17080 3.18381 3.18933 3.20261 3.20622 3.21728 3.52363 3.55969 3.56271 3.56916 3.57586 3.58728 3.59516 3.61652 3.63353 3.70960 3.71504 3.73762 3.75753 3.76920 3.77414 3.77783 3.78304 3.79907 3.80439 4.80943 4.82166 4.83253 4.84645 4.85254 4.88000 4.89106 4.92417 4.95307 5.17944 5.21402 5.22433 5.24898 5.27945 5.31384 5.33475 5.33887 5.48886 5.50412 5.50654 5.52606 5.53547 5.54949 5.55217 5.60898 5.63971 5.72738 49.71563 49.73274 49.74603 49.76302 49.76876 49.77601 49.78737 49.79405 49.80998 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 -0.730015 0.313091 0.437698 0.480235 0.396049 0.360831 -0.667636 0.316077 -0.632389 0.472315 0.355838 0.483845 -0.694594 0.328175 -0.664437 0.315545 -0.675225 0.315063 -0.673391 0.320559 0.386901 -0.616420 0.303856 0.306154 -0.773806 0.364613 0.503600 0.367470 1.00000 9.98090493e-02 -1.78989669e-01 -7.05004183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2537 -0.4549 -1.7919 1.8661 -6.2267 -29.6011 -39.4589 -2.4271 -4.3663 -2.5359 18.8689 -4.5056 -14.3633 -2.4271 -4.3663 -2.5359 163.9562 6.7252 -14.7089 -38.0402 -5.5906 -17.1884 -9.2951 -6.4548 9.4070 1.9203 -263.3642 -429.1537 -502.4641 -50.0163 -180.3684 -1.2752 23.6774 -12.7586 -49.2511 -327.2412 -433.8935 -108.7577 -47.6551 9.2364 -4.4171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6624982 9.806E-9 9.394E-6 -8.4216734,2.2732692,6.1484042,-6.4649035,2.3776235,-8.6012625 C01 [X(H19O9)] -0.673031 -0.1997924 -0.2148077 0.000006577 0.000017972 -0.000024421 -0.000000504 -0.000001495 0.000000751 0.000002645 -0.000003923 0.000020363 -0.000010323 0.000010150 0.000007752 -0.000003952 -0.000013300 0.000002712 0.000000007 0.000001995 -0.000001299 0.000000083 0.000013447 -0.000012050 -0.000000161 0.000000343 -0.000001648 -0.000000296 0.000014344 -0.000006315 0.000004805 -0.000007885 0.000004555 -0.000013172 -0.000024165 0.000021086 0.000010318 -0.000007437 0.000000374 0.000006401 0.000017962 0.000004156 -0.000001232 -0.000013605 -0.000004340 -0.000005212 -0.000004518 -0.000023844 0.000005253 0.000000999 0.000005991 0.000006416 0.000000627 0.000007807 -0.000005637 -0.000001315 -0.000001166 -0.000011365 -0.000003013 0.000015929 0.000015162 0.000009237 -0.000006550 -0.000007646 -0.000013372 -0.000016395 0.000006027 -0.000006011 0.000017951 -0.000002997 0.000003454 -0.000006718 -0.000001398 0.000002365 -0.000005263 -0.000002942 0.000001181 0.000004050 0.000006311 0.000000755 -0.000004814 -0.000006330 0.000001134 -0.000008692 0.000003164 0.000004073 0.000010040 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:.1675,-2.6261,-.5832;.0241,-3.4602,-1.0452;.2333,-2.8375,.3852;1.9309,.4814,-.6299;1.5833,-1.6404,-1.0865;-1.5691,-.411,1.4319;-1.8017,-.7073,-.3619;-2.6752,-.9949,-.6522;1.6034,1.3564,-.2418;1.504,1.2717,.7614;-1.1785,-1.4378,-.5818;.661,1.5779,-.6531;2.2075,-.9088,-1.2741;3.0726,-1.2782,-1.4747;.1309,-2.8395,2.0496;.7384,-3.1877,2.709;-1.203,-.3801,2.3424;-1.9431,-.2103,2.9363;1.19,1.0122,2.2716;1.3846,1.6552,2.9609;.3099,.6232,2.4495;-1.3935,3.1415,-3.3234;-1.8657,3.9799,-3.2767;-.9628,3.1186,-4.1846;-.685,1.7648,-1.0896;-1.2282,.96,-1.0163;-.9215,2.2531,-1.9074;-.2953,-2.0452,2.4182; Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization basicity/ CONF113 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:.1675,-2.6261,-.5832;.0241,-3.4602,-1.0452;.2333,-2.8375,.3852;1.9309,.4814,-.6299;1.5833,-1.6404,-1.0865;-1.5691,-.411,1.4319;-1.8017,-.7073,-.3619;-2.6752,-.9949,-.6522;1.6034,1.3564,-.2418;1.504,1.2717,.7614;-1.1785,-1.4378,-.5818;.661,1.5779,-.6531;2.2075,-.9088,-1.2741;3.0726,-1.2782,-1.4747;.1309,-2.8395,2.0496;.7384,-3.1877,2.709;-1.203,-.3801,2.3424;-1.9431,-.2103,2.9363;1.19,1.0122,2.2716;1.3846,1.6552,2.9609;.3099,.6232,2.4495;-1.3935,3.1415,-3.3234;-1.8657,3.9799,-3.2767;-.9628,3.1186,-4.1846;-.685,1.7648,-1.0896;-1.2282,.96,-1.0163;-.9215,2.2531,-1.9074;-.2953,-2.0452,2.4182; Optimization basicity/ CONF113 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/CONF113/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 28 20 21 23 24 27 26 27 0.9642 0.9934 1.797 1.7955 1.6675 1.0117 1.557 0.9798 1.8329 0.9818 0.9643 0.9851 1.8807 1.0117 1.0518 1.5641 1.4273 0.9618 0.9618 0.9739 0.964 1.8185 1.8979 0.9625 0.9786 0.9633 0.9631 1.7371 0.9737 0.9813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 1 4 4 5 3 3 16 6 6 6 18 18 21 10 10 20 23 23 24 12 12 26 7 15 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 26 28 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 7 5 14 14 16 28 28 18 21 28 21 28 28 20 21 21 24 27 27 26 27 27 25 17 107.0275 117.227 117.4772 109.7274 100.9377 103.1665 117.2392 104.9494 99.1213 106.5402 115.8453 112.759 109.8603 108.7965 108.506 164.8505 118.3084 126.088 109.0418 130.2408 113.8052 108.1914 106.8989 112.4654 100.8206 120.3478 119.8081 94.8061 122.686 114.9621 108.492 106.455 122.6014 126.5303 113.2582 123.1761 109.8507 158.2866 155.4704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 1 7 9 9 17 22 1 9 1 7 9 9 17 22 3 4 5 6 10 12 21 27 3 4 5 6 10 12 21 27 15 13 13 17 19 25 19 25 15 13 13 17 19 25 19 25 6 6 21 3 1 1 5 14 6 6 21 3 1 1 5 14 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.7882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.3004 167.5 164.9363 173.419 175.0566 163.1172 182.1796 181.1847 174.3033 188.6474 173.6518 184.0056 174.7352 179.5381 180.3058 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 11 11 2 2 5 5 11 11 2 3 5 8 8 8 11 11 11 26 26 26 10 10 12 12 6 8 26 6 8 11 4 4 12 12 4 4 10 10 3 16 6 6 18 18 28 28 6 18 21 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 25 25 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 17 17 17 17 17 17 17 17 17 13 13 13 13 11 11 11 26 26 26 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 25 25 25 25 26 26 4 14 4 14 4 14 16 28 16 28 16 28 7 7 7 18 21 28 18 21 28 18 21 28 5 14 5 14 1 1 1 25 25 25 20 21 20 21 26 27 26 27 17 17 10 20 10 20 10 20 15 15 15 12 26 12 26 7 7 164.4743 -42.1804 -69.9325 83.4128 34.7254 -171.9293 74.2566 -143.0875 -59.2538 83.4021 -164.1417 -21.4858 154.3322 38.4403 -75.0303 -24.2337 -163.2064 101.0526 -140.4769 80.5504 -15.1907 104.2449 -34.7278 -130.4688 56.5356 -93.2736 -59.6206 150.5702 -20.5575 -145.551 86.2972 40.4476 166.808 -70.0818 141.533 -83.4897 -102.2126 32.7647 46.2067 -90.391 -71.1458 152.2565 4.3356 156.9825 -7.186 137.1493 -135.6238 8.7114 94.7825 -120.8823 19.5582 136.3385 -94.426 -112.0665 109.3495 41.3865 -97.1975 27.4108 169.4481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00035 0.00042 0.00046 0.00053 0.00070 0.00083 0.00155 0.00175 0.00186 0.00210 0.00295 0.00356 0.00377 0.00495 0.00527 0.00617 0.00716 0.00767 0.00811 0.00937 0.00965 0.00991 0.01022 0.01075 0.01165 0.01241 0.01245 0.01280 0.01357 0.01411 0.01469 0.01518 0.01601 0.01716 0.01758 0.01793 0.01873 0.01930 0.02061 0.02182 0.02311 0.02397 0.02545 0.02664 0.03285 0.03354 0.03995 0.04233 0.04643 0.05450 0.05681 0.05908 0.06140 0.07462 0.07654 0.07727 0.08202 0.10143 0.29501 0.36375 0.37553 0.40334 0.42770 0.44945 0.45559 0.46378 0.47391 0.48231 0.48749 0.53197 0.53266 0.53362 0.53449 0.53904 0.53982 0.54146 0.54170 Angle between quadratic step and forces= 77.34 degrees. 1 2 3 0.00117419 0.00000131 0.00000000 0.00000134 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1.82209 1.87723 3.39592 3.39307 3.15117 1.91187 2.94225 1.85153 3.46373 1.85541 1.82230 1.86150 3.55392 1.91187 1.98759 2.95576 2.69724 1.81756 1.81757 1.84045 1.82168 3.43649 3.58656 1.81886 1.84930 1.82045 1.82000 3.28257 1.84004 1.85447 1.86798 2.04600 2.05036 1.91510 1.76170 1.80059 2.04621 1.83171 1.72999 1.85948 2.02188 1.96802 1.91742 1.89886 1.89379 2.87718 2.06487 2.20065 1.90314 2.27313 1.98627 1.88830 1.86574 1.96289 1.75965 2.10047 2.09105 1.65468 2.14127 2.00647 1.89354 1.85799 2.13980 2.20837 1.97673 2.14983 1.91726 2.76262 2.71347 2.89355 3.02466 2.92343 2.87868 3.02673 3.05531 2.84693 3.17963 3.16227 3.04217 3.29252 3.03080 3.21150 3.04970 3.13353 3.14693 2.87062 -0.73619 -1.22055 1.45583 0.60607 -3.00073 1.29602 -2.49735 -1.03417 1.45564 -2.86481 -0.37500 2.69361 0.67091 -1.30953 -0.42296 -2.84849 1.76370 -2.45178 1.40587 -0.26513 1.81942 -0.60611 -2.27711 0.98673 -1.62793 -1.04058 2.62795 -0.35880 -2.54034 1.50617 0.70594 2.91135 -1.22316 2.47022 -1.45717 -1.78395 0.57185 0.80646 -1.57762 -1.24173 2.65738 0.07567 2.73986 -0.12542 2.39371 -2.36708 0.15204 1.65427 -2.10979 0.34136 2.37956 -1.64804 -1.95593 1.90851 0.72233 -1.69642 0.47841 2.95743 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00020 -0.00025 -0.00050 -0.00011 0.00040 0.00002 0.00009 0.00001 -0.00000 0.00002 0.00004 0.00008 -0.00006 -0.00018 0.00019 -0.00000 0.00002 0.00001 0.00001 -0.00057 0.00021 0.00001 0.00004 0.00000 0.00001 -0.00021 -0.00000 0.00001 -0.00004 0.00009 -0.00020 -0.00098 -0.00006 0.00106 0.00024 -0.00037 0.00009 0.00008 -0.00015 0.00009 -0.00020 -0.00030 -0.00008 -0.00012 0.00026 0.00114 -0.00003 -0.00061 -0.00008 -0.00011 -0.00001 -0.00002 0.00042 0.00048 0.00012 -0.00103 -0.00078 0.00002 0.00015 -0.00002 0.00056 0.00020 0.00019 0.00006 -0.00003 0.00057 -0.00007 0.00022 -0.00054 -0.00037 -0.00014 0.00022 -0.00008 0.00022 -0.00015 0.00009 -0.00008 -0.00082 0.00005 0.00007 0.00001 0.00071 -0.00018 0.00077 0.00338 -0.00037 0.00224 -0.00025 0.00236 0.00237 0.00060 0.00321 0.00144 0.00215 0.00039 0.00601 0.00619 0.00692 0.00164 0.00095 0.00196 0.00165 0.00097 0.00198 0.00166 0.00098 0.00199 0.00040 -0.00271 0.00094 -0.00217 -0.00713 -0.00725 -0.00718 -0.00213 -0.00184 -0.00178 0.00041 -0.00038 -0.00003 -0.00081 0.00030 0.00003 0.00074 0.00048 -0.00046 -0.00193 -0.00015 -0.00094 -0.00083 -0.00162 -0.00011 -0.00090 -0.00052 -0.00016 -0.00031 -0.00053 -0.00087 0.00153 0.00120 0.00164 0.00191 0.00001 0.00009 -0.00020 -0.00025 -0.00050 -0.00011 0.00040 0.00002 0.00009 0.00001 -0.00000 0.00002 0.00004 0.00008 -0.00006 -0.00018 0.00019 -0.00000 0.00002 0.00001 0.00001 -0.00057 0.00021 0.00001 0.00004 0.00000 0.00001 -0.00021 -0.00000 0.00001 -0.00004 0.00009 -0.00020 -0.00098 -0.00006 0.00106 0.00024 -0.00038 0.00009 0.00008 -0.00015 0.00009 -0.00020 -0.00030 -0.00008 -0.00012 0.00026 0.00114 -0.00003 -0.00061 -0.00008 -0.00012 -0.00001 -0.00002 0.00042 0.00048 0.00012 -0.00103 -0.00078 0.00002 0.00015 -0.00002 0.00056 0.00020 0.00019 0.00006 -0.00003 0.00057 -0.00007 0.00022 -0.00054 -0.00037 -0.00014 0.00022 -0.00008 0.00022 -0.00015 0.00009 -0.00008 -0.00082 0.00005 0.00007 0.00001 0.00071 -0.00018 0.00077 0.00338 -0.00037 0.00224 -0.00025 0.00236 0.00237 0.00060 0.00321 0.00144 0.00215 0.00039 0.00601 0.00619 0.00692 0.00164 0.00095 0.00196 0.00165 0.00097 0.00198 0.00166 0.00098 0.00199 0.00040 -0.00271 0.00094 -0.00217 -0.00713 -0.00725 -0.00718 -0.00213 -0.00184 -0.00178 0.00041 -0.00038 -0.00003 -0.00081 0.00030 0.00003 0.00074 0.00048 -0.00046 -0.00193 -0.00015 -0.00094 -0.00083 -0.00162 -0.00011 -0.00090 -0.00052 -0.00016 -0.00031 -0.00053 -0.00087 0.00153 0.00120 0.00164 0.00191 1.82210 1.87732 3.39572 3.39281 3.15067 1.91176 2.94266 1.85155 3.46382 1.85542 1.82230 1.86152 3.55396 1.91195 1.98753 2.95558 2.69743 1.81756 1.81760 1.84046 1.82169 3.43592 3.58677 1.81887 1.84934 1.82045 1.82001 3.28236 1.84004 1.85448 1.86795 2.04609 2.05016 1.91413 1.76164 1.80166 2.04645 1.83134 1.73009 1.85956 2.02173 1.96810 1.91722 1.89856 1.89371 2.87706 2.06513 2.20179 1.90311 2.27252 1.98620 1.88818 1.86573 1.96287 1.76007 2.10094 2.09117 1.65364 2.14050 2.00649 1.89369 1.85797 2.14036 2.20857 1.97691 2.14989 1.91722 2.76319 2.71340 2.89376 3.02412 2.92306 2.87854 3.02696 3.05523 2.84716 3.17949 3.16236 3.04208 3.29170 3.03084 3.21157 3.04971 3.13424 3.14675 2.87139 -0.73281 -1.22092 1.45807 0.60582 -2.99837 1.29839 -2.49675 -1.03097 1.45708 -2.86266 -0.37461 2.69961 0.67710 -1.30261 -0.42132 -2.84754 1.76566 -2.45013 1.40684 -0.26315 1.82108 -0.60514 -2.27512 0.98714 -1.63064 -1.03964 2.62577 -0.36593 -2.54760 1.49899 0.70381 2.90951 -1.22494 2.47062 -1.45755 -1.78397 0.57104 0.80675 -1.57759 -1.24099 2.65785 0.07521 2.73793 -0.12557 2.39277 -2.36791 0.15042 1.65416 -2.11069 0.34084 2.37939 -1.64836 -1.95646 1.90764 0.72386 -1.69522 0.48005 2.95934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.006851 0.001175 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.025938e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 594.3426982408 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) -0.0231292336 0.000000 0.964210 0.000000 0.993386 1.574003 0.000000 3.573251 4.398215 3.863575 0.000000 1.797044 2.396784 2.328374 2.197952 0.000000 3.461616 4.239267 3.198746 4.158981 4.217880 0.000000 2.758401 3.373288 3.039337 3.926457 3.585217 1.832927 0.000000 3.278195 3.676731 3.595943 4.836931 4.328949 2.430548 0.964322 0.000000 4.247194 5.132172 4.456358 1.011717 3.113582 3.998686 3.983449 4.899307 0.000000 4.334372 5.276778 4.317568 1.656084 3.449741 3.567195 4.013241 4.959986 1.011717 0.000000 1.795533 2.398175 2.210797 3.654293 2.814826 2.293798 0.985063 1.562410 3.957518 4.042433 0.000000 4.233478 5.093343 4.555987 1.677963 3.375758 3.643649 3.372227 4.213041 1.051789 1.674914 3.533184 0.000000 2.754618 3.365875 3.220310 1.556974 0.979788 4.672537 4.116626 4.922911 2.561623 3.064757 3.496322 2.993556 0.000000 3.324326 3.773443 3.735259 2.261286 1.581133 5.544862 5.032230 5.813269 3.258835 3.736665 4.346821 3.827345 0.961814 0.000000 2.641666 3.158181 1.667525 4.631208 3.658150 3.028089 3.754626 4.310043 5.002458 4.521790 3.256333 5.205705 4.368809 4.848895 0.000000 3.388227 3.831246 2.403731 5.102276 4.184977 3.829576 4.694222 5.268642 5.486811 4.926007 4.191221 5.832786 4.818400 5.157391 0.961819 0.000000 3.934698 4.740067 3.454330 4.404365 4.594422 0.981839 2.789064 3.393013 4.191628 3.543459 3.109662 4.035040 4.999031 5.801557 2.813163 3.433092 0.000000 4.762097 5.503060 4.259931 5.310791 5.537421 1.563185 3.338475 3.745477 5.013272 4.336969 3.803704 4.781540 5.953408 6.764249 3.464194 4.013339 0.963994 0.000000 4.736282 5.688791 4.392464 3.041278 4.297318 3.216107 4.340803 5.245633 2.570322 1.564123 4.444545 3.025490 4.159000 4.777528 4.000831 4.246720 2.769544 3.428280 0.000000 5.689544 6.638237 5.305046 3.817074 5.223094 3.915513 5.174444 6.046392 3.224033 2.235821 5.355953 3.686492 5.018576 5.579298 4.754407 4.892305 3.349755 3.815034 0.962500 0.000000 4.446933 5.382211 4.030311 3.482904 4.387254 2.373933 3.759391 4.598803 3.074727 2.167046 3.956182 3.265083 4.451190 5.162115 3.490315 3.843699 1.818513 2.451063 0.978607 1.575301 0.000000 6.573500 7.126187 7.221428 5.038094 6.060621 5.938364 4.873419 5.088079 4.654436 5.345823 5.341599 3.714339 5.794141 6.549612 8.183274 8.999705 6.673819 7.121904 6.520170 7.029887 6.524559 0.000000 7.418083 7.994113 8.018246 5.801625 6.948342 6.445065 5.519911 5.682622 5.303536 5.915755 6.089815 4.363140 6.670904 7.435149 8.880344 9.694595 7.143070 7.494397 6.994887 7.407864 6.984988 0.963339 0.000000 6.873777 7.355949 7.601870 5.288080 6.223198 6.661082 5.472962 5.686024 5.023531 5.827479 5.812647 4.181135 5.894230 6.554366 8.692529 9.496602 7.409460 7.921481 7.124169 7.662221 7.201224 0.963102 1.543116 0.000000 4.501446 5.273055 4.919284 2.949800 4.091452 3.445790 2.808469 3.430450 2.474310 2.908857 3.279893 1.427317 3.943212 4.850549 5.632047 6.401802 4.080154 4.657467 3.921716 4.549925 3.849449 2.717947 3.329288 3.389513 0.000000 3.872431 4.594260 4.303638 3.218425 3.830297 2.826547 1.880651 2.459264 2.962236 3.274543 2.437323 2.020625 3.919593 4.869992 5.067875 5.911789 3.616272 4.183772 4.081770 4.809161 3.806682 3.179494 3.825652 3.842901 0.973707 0.000000 5.171607 5.854810 5.701159 3.592572 4.701729 4.320540 3.453501 3.898762 3.154802 3.737461 3.930069 2.129135 4.493237 5.348813 6.534480 7.325870 5.007330 5.529306 4.843732 5.419881 4.811938 1.737064 2.397628 2.436517 0.981343 1.600027 0.000000 3.091906 3.754863 2.245036 4.542091 3.996935 2.294736 3.433420 4.024162 4.717163 4.121165 3.185711 4.845024 4.603073 5.204405 0.973925 1.567965 1.897928 2.519996 3.402255 4.099919 2.736323 7.814981 8.437984 8.408713 5.193488 4.658016 6.130032 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:-1.5483,-2.1153,-.433;-1.8291,-2.9745,-.7687;-2.3566,-1.5392,-.3957;.4849,-.436,1.9783;-.7099,-2.0876,1.1563;-1.0019,1.1017,-1.5885;.0095,-.3908,-1.919;.1259,-.6499,-2.8405;.9169,.4715,1.8627;.2033,1.1823,1.768;-.4741,-1.1279,-1.4794;1.4967,.4614,.9851;-.1459,-1.8585,1.924;-.4152,-2.3881,2.6804;-3.4488,-.2807,-.461;-4.2348,-.1121,.067;-1.6407,1.7416,-1.2058;-1.7979,2.4158,-1.8766;-.9421,2.1943,1.4357;-.96,3.0917,1.7834;-1.21,2.2206,.4949;4.7298,-.1886,-.7239;5.3841,.464,-.996;5.2194,-.917,-.3275;2.1297,.4763,-.2941;1.5757,.1012,-1.0016;3.0665,.219,-.4326;-3.0476,.5763,-.6913; 0.8451043 0.4467647 0.4367338 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662498170339 -688.662498170 1 6.864563190584e+02 -2.804901330982e+03 8.354629447463e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.49D+01 1.31D+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= 1.19D+00 1.47D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.03D-02 9.78D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.63D-05 5.81D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.18D-08 3.36D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.75D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.73D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.829 -1.180 75.366 -1.536 -0.930 72.631 87.471 -0.895 89.080 -2.059 -1.376 86.241 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3954.300S Tue Aug 1 12:29:36 2023 -19.29598 -19.27955 -19.27742 -19.27368 -19.26549 -19.26388 -19.26288 -19.25679 -19.25177 -1.20398 -1.17505 -1.16554 -1.16097 -1.15457 -1.15137 -1.14856 -1.14006 -1.13629 -0.70960 -0.70313 -0.69947 -0.68882 -0.68371 -0.68192 -0.67997 -0.67577 -0.67295 -0.66942 -0.58034 -0.57458 -0.55826 -0.54840 -0.54170 -0.52766 -0.51828 -0.51098 -0.49891 -0.48079 -0.47387 -0.47011 -0.46179 -0.45948 -0.45563 -0.45358 -0.45184 -0.13206 -0.09686 -0.09481 -0.08646 -0.07492 -0.06102 -0.05407 -0.03061 -0.01723 -0.01294 -0.00616 -0.00542 0.00788 0.01072 0.01561 0.02033 0.02207 0.02746 0.02862 0.03905 0.05403 0.05446 0.06400 0.06859 0.08282 0.08353 0.08924 0.09197 0.10272 0.10780 0.11278 0.11676 0.11821 0.12184 0.12820 0.13315 0.14205 0.14286 0.15356 0.15972 0.17055 0.17432 0.18255 0.18908 0.19324 0.20245 0.20850 0.21854 0.22945 0.25547 0.26238 0.28142 0.30551 0.32025 0.33168 0.37105 0.37995 0.38345 0.38958 0.39603 0.40400 0.42084 0.42428 0.43366 0.45036 0.45642 0.45921 0.47291 0.47646 0.48532 0.50442 0.51357 0.52685 0.55077 0.79209 0.79443 0.80255 0.81458 0.83232 0.83881 0.85790 0.86222 0.87151 0.87646 0.88341 0.88695 0.90032 0.90380 0.91666 0.91916 0.92673 0.93255 0.93803 0.94755 0.95285 0.95942 0.96209 0.97211 0.99286 1.00712 1.01237 1.07787 1.11002 1.12151 1.12904 1.13126 1.14496 1.14847 1.15718 1.16348 1.17640 1.17958 1.19168 1.21778 1.22412 1.24301 1.24773 1.25259 1.27869 1.28896 1.29504 1.31706 1.34025 1.35404 1.36680 1.37575 1.39523 1.40975 1.42326 1.44347 1.44721 1.45926 1.48102 1.49533 1.50582 1.52170 1.53334 1.56527 1.58542 1.59846 1.61611 1.63157 1.65248 1.67688 1.73358 1.79215 1.81111 1.85039 1.88033 1.88598 1.89491 1.90083 1.90268 1.90770 1.96150 2.03784 2.09972 2.11634 2.12265 2.13038 2.14269 2.17627 2.19256 2.19396 2.22703 2.23720 2.24859 2.25016 2.33328 2.34148 2.35429 2.39708 2.41289 2.43632 2.44011 2.48164 2.51153 2.53254 2.55380 2.59439 2.62333 2.62619 2.63817 2.67314 2.69255 2.69828 2.94200 2.94572 2.95613 2.96705 2.98264 2.98774 2.99661 3.00185 3.00612 3.01109 3.01503 3.02664 3.03556 3.04813 3.05597 3.09027 3.14277 3.15232 3.15547 3.16324 3.17080 3.18381 3.18933 3.20261 3.20622 3.21728 3.52363 3.55969 3.56271 3.56915 3.57586 3.58728 3.59516 3.61652 3.63353 3.70961 3.71504 3.73762 3.75752 3.76920 3.77414 3.77783 3.78304 3.79907 3.80439 4.80943 4.82166 4.83253 4.84645 4.85254 4.88000 4.89106 4.92417 4.95307 5.17944 5.21402 5.22433 5.24898 5.27945 5.31384 5.33475 5.33887 5.48886 5.50412 5.50654 5.52606 5.53547 5.54949 5.55217 5.60898 5.63971 5.72738 49.71563 49.73274 49.74603 49.76302 49.76876 49.77601 49.78737 49.79405 49.80998 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 -0.730016 0.313091 0.437699 0.480235 0.396048 0.360831 -0.667635 0.316077 -0.632388 0.472315 0.355837 0.483844 -0.694593 0.328174 -0.664437 0.315545 -0.675226 0.315063 -0.673391 0.320558 0.386901 -0.616419 0.303856 0.306154 -0.773805 0.364612 0.503600 0.367470 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 0.020773 0.004279 0.804006 0.029630 0.018577 0.000669 0.034068 -0.006409 0.094407 1.00000 9.98095509e-02 -1.78988284e-01 -7.05003987e-01 7.98285490e+01 -1.18047868e+00 7.53655826e+01 -1.53591946e+00 -9.30010486e-01 7.26314025e+01 -1.7972 -0.0007 0.0002 0.0005 2.5533 3.7563 21.9396 32.9043 44.1489 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 21.9388 32.9024 44.1479 45.3912 59.5865 66.2321 75.8811 91.4556 96.3969 107.7262 117.6565 164.3503 170.8556 184.7610 193.6778 206.1059 210.7980 225.7682 234.7209 242.0368 260.1028 263.2974 285.0520 301.1324 321.6504 340.1103 345.3022 392.6788 413.0790 430.5988 431.4537 472.7069 501.6532 515.4696 558.0901 574.6545 612.2543 655.0014 684.3846 713.3611 760.1706 762.0124 790.3101 826.9997 852.2810 983.4783 1021.7000 1073.8289 1407.3149 1620.3184 1631.8096 1633.5295 1638.2209 1654.2458 1661.9527 1669.5556 1671.6913 1736.4458 1760.5083 2305.5791 2908.9451 3027.4090 3266.4645 3423.2225 3493.9619 3496.2030 3535.6598 3555.1619 3644.6180 3654.1721 3814.1651 3847.9666 3851.1116 3856.0884 3876.7047 3885.5384 3888.5595 3910.4213 4.7903 4.6804 5.2838 5.2758 5.6122 5.2196 5.1639 5.0625 4.6708 1.0985 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6624982 8.402E-9 9.394E-6 0.2370724 0.2598676 -688.4026306 -688.4016864 -688.4777208 -8.4216684,2.2732748,6.1483936,-6.4648982,2.3776192,-8.6012628 C01 [X(H19O9)] -0.6730311 -0.1997911 -0.214807 -0.8446444 0.0432053 0.0512239 0.0533532 -0.64054 0.0657329 0.0590662 0.0291894 -0.9235968 0.3142861 -0.0041534 -0.0011854 -0.0116099 0.2566496 0.0035029 0.0020955 0.0547611 0.310492 0.2754899 -0.0161758 0.008222 -0.0161025 0.2381878 -0.0184161 -0.008399 -0.0585828 1.0131219 0.3954689 -0.2442703 -0.1390964 -0.2677612 1.0195791 0.3320096 -0.1600946 0.3502145 0.4118856 0.5957977 0.2912804 -0.1108059 0.2879744 0.4407841 -0.1187205 -0.1054891 -0.0977523 0.3489422 0.2281091 0.0161628 0.0847685 0.0132245 0.3126409 0.0727937 0.0913121 0.0604775 0.7795094 -0.6890792 0.1293065 0.0147186 0.1456782 -0.7846051 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C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1675,-2.6261,-.5832;.0241,-3.4602,-1.0452;.2333,-2.8375,.3852;1.9309,.4814,-.6299;1.5833,-1.6404,-1.0865;-1.5691,-.411,1.4319;-1.8017,-.7073,-.3619;-2.6752,-.9949,-.6522;1.6034,1.3564,-.2418;1.504,1.2717,.7614;-1.1785,-1.4378,-.5818;.661,1.5779,-.6531;2.2075,-.9088,-1.2741;3.0726,-1.2782,-1.4747;.1309,-2.8395,2.0496;.7384,-3.1877,2.709;-1.203,-.3801,2.3424;-1.9431,-.2103,2.9363;1.19,1.0122,2.2716;1.3846,1.6552,2.9609;.3099,.6232,2.4495;-1.3935,3.1415,-3.3234;-1.8657,3.9799,-3.2767;-.9628,3.1186,-4.1846;-.685,1.7648,-1.0896;-1.2282,.96,-1.0163;-.9215,2.2531,-1.9074;-.2953,-2.0452,2.4182; 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/ CONF113 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 45 594.3426982408 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) -0.0231292336 0.000000 0.964210 0.000000 0.993386 1.574003 0.000000 3.573251 4.398215 3.863575 0.000000 1.797044 2.396784 2.328374 2.197952 0.000000 3.461616 4.239267 3.198746 4.158981 4.217880 0.000000 2.758401 3.373288 3.039337 3.926457 3.585217 1.832927 0.000000 3.278195 3.676731 3.595943 4.836931 4.328949 2.430548 0.964322 0.000000 4.247194 5.132172 4.456358 1.011717 3.113582 3.998686 3.983449 4.899307 0.000000 4.334372 5.276778 4.317568 1.656084 3.449741 3.567195 4.013241 4.959986 1.011717 0.000000 1.795533 2.398175 2.210797 3.654293 2.814826 2.293798 0.985063 1.562410 3.957518 4.042433 0.000000 4.233478 5.093343 4.555987 1.677963 3.375758 3.643649 3.372227 4.213041 1.051789 1.674914 3.533184 0.000000 2.754618 3.365875 3.220310 1.556974 0.979788 4.672537 4.116626 4.922911 2.561623 3.064757 3.496322 2.993556 0.000000 3.324326 3.773443 3.735259 2.261286 1.581133 5.544862 5.032230 5.813269 3.258835 3.736665 4.346821 3.827345 0.961814 0.000000 2.641666 3.158181 1.667525 4.631208 3.658150 3.028089 3.754626 4.310043 5.002458 4.521790 3.256333 5.205705 4.368809 4.848895 0.000000 3.388227 3.831246 2.403731 5.102276 4.184977 3.829576 4.694222 5.268642 5.486811 4.926007 4.191221 5.832786 4.818400 5.157391 0.961819 0.000000 3.934698 4.740067 3.454330 4.404365 4.594422 0.981839 2.789064 3.393013 4.191628 3.543459 3.109662 4.035040 4.999031 5.801557 2.813163 3.433092 0.000000 4.762097 5.503060 4.259931 5.310791 5.537421 1.563185 3.338475 3.745477 5.013272 4.336969 3.803704 4.781540 5.953408 6.764249 3.464194 4.013339 0.963994 0.000000 4.736282 5.688791 4.392464 3.041278 4.297318 3.216107 4.340803 5.245633 2.570322 1.564123 4.444545 3.025490 4.159000 4.777528 4.000831 4.246720 2.769544 3.428280 0.000000 5.689544 6.638237 5.305046 3.817074 5.223094 3.915513 5.174444 6.046392 3.224033 2.235821 5.355953 3.686492 5.018576 5.579298 4.754407 4.892305 3.349755 3.815034 0.962500 0.000000 4.446933 5.382211 4.030311 3.482904 4.387254 2.373933 3.759391 4.598803 3.074727 2.167046 3.956182 3.265083 4.451190 5.162115 3.490315 3.843699 1.818513 2.451063 0.978607 1.575301 0.000000 6.573500 7.126187 7.221428 5.038094 6.060621 5.938364 4.873419 5.088079 4.654436 5.345823 5.341599 3.714339 5.794141 6.549612 8.183274 8.999705 6.673819 7.121904 6.520170 7.029887 6.524559 0.000000 7.418083 7.994113 8.018246 5.801625 6.948342 6.445065 5.519911 5.682622 5.303536 5.915755 6.089815 4.363140 6.670904 7.435149 8.880344 9.694595 7.143070 7.494397 6.994887 7.407864 6.984988 0.963339 0.000000 6.873777 7.355949 7.601870 5.288080 6.223198 6.661082 5.472962 5.686024 5.023531 5.827479 5.812647 4.181135 5.894230 6.554366 8.692529 9.496602 7.409460 7.921481 7.124169 7.662221 7.201224 0.963102 1.543116 0.000000 4.501446 5.273055 4.919284 2.949800 4.091452 3.445790 2.808469 3.430450 2.474310 2.908857 3.279893 1.427317 3.943212 4.850549 5.632047 6.401802 4.080154 4.657467 3.921716 4.549925 3.849449 2.717947 3.329288 3.389513 0.000000 3.872431 4.594260 4.303638 3.218425 3.830297 2.826547 1.880651 2.459264 2.962236 3.274543 2.437323 2.020625 3.919593 4.869992 5.067875 5.911789 3.616272 4.183772 4.081770 4.809161 3.806682 3.179494 3.825652 3.842901 0.973707 0.000000 5.171607 5.854810 5.701159 3.592572 4.701729 4.320540 3.453501 3.898762 3.154802 3.737461 3.930069 2.129135 4.493237 5.348813 6.534480 7.325870 5.007330 5.529306 4.843732 5.419881 4.811938 1.737064 2.397628 2.436517 0.981343 1.600027 0.000000 3.091906 3.754863 2.245036 4.542091 3.996935 2.294736 3.433420 4.024162 4.717163 4.121165 3.185711 4.845024 4.603073 5.204405 0.973925 1.567965 1.897928 2.519996 3.402255 4.099919 2.736323 7.814981 8.437984 8.408713 5.193488 4.658016 6.130032 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:-1.5483,-2.1153,-.433;-1.8291,-2.9745,-.7687;-2.3566,-1.5392,-.3957;.4849,-.436,1.9783;-.7099,-2.0876,1.1563;-1.0019,1.1017,-1.5885;.0095,-.3908,-1.919;.1259,-.6499,-2.8405;.9169,.4715,1.8627;.2033,1.1823,1.768;-.4741,-1.1279,-1.4794;1.4967,.4614,.9851;-.1459,-1.8585,1.924;-.4152,-2.3881,2.6804;-3.4488,-.2807,-.461;-4.2348,-.1121,.067;-1.6407,1.7416,-1.2058;-1.7979,2.4158,-1.8766;-.9421,2.1943,1.4357;-.96,3.0917,1.7834;-1.21,2.2206,.4949;4.7298,-.1886,-.7239;5.3841,.464,-.996;5.2194,-.917,-.3275;2.1297,.4763,-.2941;1.5757,.1012,-1.0016;3.0665,.219,-.4326;-3.0476,.5763,-.6913; 0.8451043 0.4467647 0.4367338 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662498170336 -688.662498170336 -0.000000000000 -688.662498170 2 6.864563356499e+02 -2.804901358851e+03 8.354629560234e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT86.900S Tue Aug 1 12:29:47 2023 -19.29598 -19.27955 -19.27742 -19.27368 -19.26549 -19.26388 -19.26288 -19.25679 -19.25177 -1.20398 -1.17505 -1.16554 -1.16097 -1.15457 -1.15137 -1.14857 -1.14006 -1.13629 -0.70960 -0.70313 -0.69947 -0.68882 -0.68371 -0.68192 -0.67997 -0.67577 -0.67295 -0.66942 -0.58034 -0.57458 -0.55826 -0.54840 -0.54170 -0.52766 -0.51828 -0.51098 -0.49891 -0.48079 -0.47387 -0.47011 -0.46179 -0.45948 -0.45563 -0.45358 -0.45184 -0.13206 -0.09686 -0.09481 -0.08646 -0.07492 -0.06102 -0.05407 -0.03061 -0.01723 -0.01294 -0.00616 -0.00542 0.00788 0.01072 0.01561 0.02033 0.02207 0.02746 0.02862 0.03905 0.05403 0.05446 0.06400 0.06859 0.08282 0.08353 0.08924 0.09197 0.10272 0.10780 0.11278 0.11676 0.11821 0.12184 0.12820 0.13315 0.14205 0.14286 0.15356 0.15972 0.17055 0.17432 0.18255 0.18908 0.19324 0.20245 0.20850 0.21854 0.22945 0.25547 0.26238 0.28142 0.30551 0.32025 0.33168 0.37105 0.37995 0.38345 0.38958 0.39603 0.40400 0.42084 0.42428 0.43366 0.45036 0.45642 0.45921 0.47291 0.47646 0.48532 0.50442 0.51357 0.52685 0.55077 0.79209 0.79443 0.80255 0.81458 0.83232 0.83881 0.85790 0.86222 0.87151 0.87646 0.88341 0.88695 0.90032 0.90380 0.91666 0.91916 0.92673 0.93255 0.93803 0.94755 0.95285 0.95942 0.96209 0.97211 0.99286 1.00712 1.01237 1.07787 1.11002 1.12151 1.12904 1.13126 1.14496 1.14847 1.15718 1.16348 1.17640 1.17958 1.19168 1.21778 1.22412 1.24301 1.24773 1.25259 1.27869 1.28896 1.29504 1.31706 1.34025 1.35404 1.36680 1.37575 1.39523 1.40975 1.42326 1.44347 1.44721 1.45926 1.48102 1.49533 1.50582 1.52170 1.53334 1.56527 1.58542 1.59846 1.61611 1.63157 1.65248 1.67688 1.73358 1.79215 1.81111 1.85039 1.88033 1.88598 1.89491 1.90083 1.90268 1.90770 1.96150 2.03784 2.09972 2.11634 2.12265 2.13038 2.14269 2.17627 2.19256 2.19396 2.22703 2.23720 2.24859 2.25016 2.33328 2.34148 2.35429 2.39708 2.41289 2.43632 2.44011 2.48164 2.51153 2.53254 2.55380 2.59439 2.62333 2.62619 2.63817 2.67314 2.69255 2.69828 2.94199 2.94572 2.95613 2.96705 2.98264 2.98774 2.99661 3.00185 3.00612 3.01109 3.01503 3.02664 3.03556 3.04813 3.05597 3.09027 3.14277 3.15232 3.15547 3.16324 3.17080 3.18381 3.18933 3.20261 3.20622 3.21728 3.52363 3.55969 3.56271 3.56915 3.57586 3.58728 3.59516 3.61652 3.63353 3.70960 3.71504 3.73762 3.75752 3.76920 3.77414 3.77783 3.78304 3.79907 3.80439 4.80943 4.82166 4.83253 4.84645 4.85254 4.88000 4.89106 4.92417 4.95307 5.17944 5.21402 5.22433 5.24898 5.27945 5.31384 5.33475 5.33887 5.48886 5.50412 5.50654 5.52606 5.53547 5.54949 5.55217 5.60898 5.63971 5.72738 49.71563 49.73274 49.74603 49.76302 49.76876 49.77601 49.78737 49.79405 49.80998 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 -0.730016 0.313091 0.437699 0.480235 0.396049 0.360831 -0.667636 0.316077 -0.632389 0.472315 0.355838 0.483845 -0.694593 0.328175 -0.664437 0.315545 -0.675225 0.315063 -0.673391 0.320558 0.386901 -0.616419 0.303856 0.306154 -0.773806 0.364612 0.503600 0.367470 1.00000 0.2537 -0.4549 -1.7919 1.8661 -6.2267 -29.6012 -39.4589 -2.4271 -4.3663 -2.5359 18.8689 -4.5056 -14.3633 -2.4271 -4.3663 -2.5359 163.9561 6.7252 -14.7089 -38.0402 -5.5906 -17.1884 -9.2951 -6.4548 9.4070 1.9203 -263.3645 -429.1538 -502.4642 -50.0163 -180.3684 -1.2752 23.6774 -12.7586 -49.2511 -327.2412 -433.8936 -108.7578 -47.6550 9.2364 -4.4171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF113 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6624982 RMSD=7.911e-09 Dipole=-0.6730311,-0.1997921,-0.2148073 Quadrupole=-8.4216714,2.2732712,6.1484001,-6.4649016,2.3776229,-8.6012633 PG=C01 [X(H19O9)] 0 0.1675008411 -2.6261024579 -0.5831920985 0 0.0240886137 -3.4601982814 -1.0451643847 0 0.2333156314 -2.837502655 0.3852059145 0 1.9308774956 0.4813794434 -0.6299368876 0 1.5832633982 -1.6403516886 -1.0864589885 0 -1.569083692 -0.411015822 1.4318646354 0 -1.801732117 -0.7072622638 -0.3619397623 0 -2.6752066005 -0.9948995176 -0.6521539483 0 1.6033661259 1.356411289 -0.2418302108 0 1.5040291556 1.2716509849 0.761424262 0 -1.1785300386 -1.4377678255 -0.5817787256 0 0.6609968067 1.5779324531 -0.6530814866 0 2.2075019903 -0.9088426837 -1.2740871449 0 3.072592508 -1.2782321939 -1.474725637 0 0.1309323728 -2.8395326859 2.0495836525 0 0.7383646233 -3.1877339634 2.7090362294 0 -1.2030430341 -0.3801316572 2.342396917 0 -1.9431204885 -0.2103411153 2.93631616 0 1.190037494 1.012176565 2.2715772589 0 1.3846107272 1.6551573675 2.9608695119 0 0.3098664273 0.6231770204 2.4494841078 0 -1.3934504585 3.1415157493 -3.323430847 0 -1.8656744251 3.979875751 -3.2767407498 0 -0.9628260653 3.1185538579 -4.1845930944 0 -0.6850206984 1.7647700003 -1.0896148974 0 -1.2282224909 0.9599949199 -1.0163006036 0 -0.9214770308 2.2530620847 -1.9073514651 0 -0.2953293831 -2.0451969581 2.4181776286 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:.1675,-2.6261,-.5832;.0241,-3.4602,-1.0452;.2333,-2.8375,.3852;1.9309,.4814,-.6299;1.5833,-1.6404,-1.0865;-1.5691,-.411,1.4319;-1.8017,-.7073,-.3619;-2.6752,-.9949,-.6522;1.6034,1.3564,-.2418;1.504,1.2717,.7614;-1.1785,-1.4378,-.5818;.661,1.5779,-.6531;2.2075,-.9088,-1.2741;3.0726,-1.2782,-1.4747;.1309,-2.8395,2.0496;.7384,-3.1877,2.709;-1.203,-.3801,2.3424;-1.9431,-.2103,2.9363;1.19,1.0122,2.2716;1.3846,1.6552,2.9609;.3099,.6232,2.4495;-1.3935,3.1415,-3.3234;-1.8657,3.9799,-3.2767;-.9628,3.1186,-4.1846;-.685,1.7648,-1.0896;-1.2282,.96,-1.0163;-.9215,2.2531,-1.9074;-.2953,-2.0452,2.4182; 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/ CONF113 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 45 594.3426982408 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) -0.0231292336 0.000000 0.964210 0.000000 0.993386 1.574003 0.000000 3.573251 4.398215 3.863575 0.000000 1.797044 2.396784 2.328374 2.197952 0.000000 3.461616 4.239267 3.198746 4.158981 4.217880 0.000000 2.758401 3.373288 3.039337 3.926457 3.585217 1.832927 0.000000 3.278195 3.676731 3.595943 4.836931 4.328949 2.430548 0.964322 0.000000 4.247194 5.132172 4.456358 1.011717 3.113582 3.998686 3.983449 4.899307 0.000000 4.334372 5.276778 4.317568 1.656084 3.449741 3.567195 4.013241 4.959986 1.011717 0.000000 1.795533 2.398175 2.210797 3.654293 2.814826 2.293798 0.985063 1.562410 3.957518 4.042433 0.000000 4.233478 5.093343 4.555987 1.677963 3.375758 3.643649 3.372227 4.213041 1.051789 1.674914 3.533184 0.000000 2.754618 3.365875 3.220310 1.556974 0.979788 4.672537 4.116626 4.922911 2.561623 3.064757 3.496322 2.993556 0.000000 3.324326 3.773443 3.735259 2.261286 1.581133 5.544862 5.032230 5.813269 3.258835 3.736665 4.346821 3.827345 0.961814 0.000000 2.641666 3.158181 1.667525 4.631208 3.658150 3.028089 3.754626 4.310043 5.002458 4.521790 3.256333 5.205705 4.368809 4.848895 0.000000 3.388227 3.831246 2.403731 5.102276 4.184977 3.829576 4.694222 5.268642 5.486811 4.926007 4.191221 5.832786 4.818400 5.157391 0.961819 0.000000 3.934698 4.740067 3.454330 4.404365 4.594422 0.981839 2.789064 3.393013 4.191628 3.543459 3.109662 4.035040 4.999031 5.801557 2.813163 3.433092 0.000000 4.762097 5.503060 4.259931 5.310791 5.537421 1.563185 3.338475 3.745477 5.013272 4.336969 3.803704 4.781540 5.953408 6.764249 3.464194 4.013339 0.963994 0.000000 4.736282 5.688791 4.392464 3.041278 4.297318 3.216107 4.340803 5.245633 2.570322 1.564123 4.444545 3.025490 4.159000 4.777528 4.000831 4.246720 2.769544 3.428280 0.000000 5.689544 6.638237 5.305046 3.817074 5.223094 3.915513 5.174444 6.046392 3.224033 2.235821 5.355953 3.686492 5.018576 5.579298 4.754407 4.892305 3.349755 3.815034 0.962500 0.000000 4.446933 5.382211 4.030311 3.482904 4.387254 2.373933 3.759391 4.598803 3.074727 2.167046 3.956182 3.265083 4.451190 5.162115 3.490315 3.843699 1.818513 2.451063 0.978607 1.575301 0.000000 6.573500 7.126187 7.221428 5.038094 6.060621 5.938364 4.873419 5.088079 4.654436 5.345823 5.341599 3.714339 5.794141 6.549612 8.183274 8.999705 6.673819 7.121904 6.520170 7.029887 6.524559 0.000000 7.418083 7.994113 8.018246 5.801625 6.948342 6.445065 5.519911 5.682622 5.303536 5.915755 6.089815 4.363140 6.670904 7.435149 8.880344 9.694595 7.143070 7.494397 6.994887 7.407864 6.984988 0.963339 0.000000 6.873777 7.355949 7.601870 5.288080 6.223198 6.661082 5.472962 5.686024 5.023531 5.827479 5.812647 4.181135 5.894230 6.554366 8.692529 9.496602 7.409460 7.921481 7.124169 7.662221 7.201224 0.963102 1.543116 0.000000 4.501446 5.273055 4.919284 2.949800 4.091452 3.445790 2.808469 3.430450 2.474310 2.908857 3.279893 1.427317 3.943212 4.850549 5.632047 6.401802 4.080154 4.657467 3.921716 4.549925 3.849449 2.717947 3.329288 3.389513 0.000000 3.872431 4.594260 4.303638 3.218425 3.830297 2.826547 1.880651 2.459264 2.962236 3.274543 2.437323 2.020625 3.919593 4.869992 5.067875 5.911789 3.616272 4.183772 4.081770 4.809161 3.806682 3.179494 3.825652 3.842901 0.973707 0.000000 5.171607 5.854810 5.701159 3.592572 4.701729 4.320540 3.453501 3.898762 3.154802 3.737461 3.930069 2.129135 4.493237 5.348813 6.534480 7.325870 5.007330 5.529306 4.843732 5.419881 4.811938 1.737064 2.397628 2.436517 0.981343 1.600027 0.000000 3.091906 3.754863 2.245036 4.542091 3.996935 2.294736 3.433420 4.024162 4.717163 4.121165 3.185711 4.845024 4.603073 5.204405 0.973925 1.567965 1.897928 2.519996 3.402255 4.099919 2.736323 7.814981 8.437984 8.408713 5.193488 4.658016 6.130032 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:-1.5483,-2.1153,-.433;-1.8291,-2.9745,-.7687;-2.3566,-1.5392,-.3957;.4849,-.436,1.9783;-.7099,-2.0876,1.1563;-1.0019,1.1017,-1.5885;.0095,-.3908,-1.919;.1259,-.6499,-2.8405;.9169,.4715,1.8627;.2033,1.1823,1.768;-.4741,-1.1279,-1.4794;1.4967,.4614,.9851;-.1459,-1.8585,1.924;-.4152,-2.3881,2.6804;-3.4488,-.2807,-.461;-4.2348,-.1121,.067;-1.6407,1.7416,-1.2058;-1.7979,2.4158,-1.8766;-.9421,2.1943,1.4357;-.96,3.0917,1.7834;-1.21,2.2206,.4949;4.7298,-.1886,-.7239;5.3841,.464,-.996;5.2194,-.917,-.3275;2.1297,.4763,-.2941;1.5757,.1012,-1.0016;3.0665,.219,-.4326;-3.0476,.5763,-.6913; 0.8451043 0.4467647 0.4367338 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662498170336 -688.662498170338 -0.000000000002 -688.662498170 2 6.864563356499e+02 -2.804901358851e+03 8.354629560234e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1306.900S Tue Aug 1 12:32:53 2023 -19.29598 -19.27955 -19.27742 -19.27368 -19.26549 -19.26388 -19.26288 -19.25679 -19.25177 -1.20398 -1.17505 -1.16554 -1.16097 -1.15457 -1.15137 -1.14857 -1.14006 -1.13629 -0.70960 -0.70313 -0.69947 -0.68882 -0.68371 -0.68192 -0.67997 -0.67577 -0.67295 -0.66942 -0.58034 -0.57458 -0.55826 -0.54840 -0.54170 -0.52766 -0.51828 -0.51098 -0.49891 -0.48079 -0.47387 -0.47011 -0.46179 -0.45948 -0.45563 -0.45358 -0.45184 -0.13206 -0.09686 -0.09481 -0.08646 -0.07492 -0.06102 -0.05407 -0.03061 -0.01723 -0.01294 -0.00616 -0.00542 0.00788 0.01072 0.01561 0.02033 0.02207 0.02746 0.02862 0.03905 0.05403 0.05446 0.06400 0.06859 0.08282 0.08353 0.08924 0.09197 0.10272 0.10780 0.11278 0.11676 0.11821 0.12184 0.12820 0.13315 0.14205 0.14286 0.15356 0.15972 0.17055 0.17432 0.18255 0.18908 0.19324 0.20245 0.20850 0.21854 0.22945 0.25547 0.26238 0.28142 0.30551 0.32025 0.33168 0.37105 0.37995 0.38345 0.38958 0.39603 0.40400 0.42084 0.42428 0.43366 0.45036 0.45642 0.45921 0.47291 0.47646 0.48532 0.50442 0.51357 0.52685 0.55077 0.79209 0.79443 0.80255 0.81458 0.83232 0.83881 0.85790 0.86222 0.87151 0.87646 0.88341 0.88695 0.90032 0.90380 0.91666 0.91916 0.92673 0.93255 0.93803 0.94755 0.95285 0.95942 0.96209 0.97211 0.99286 1.00712 1.01237 1.07787 1.11002 1.12151 1.12904 1.13126 1.14496 1.14847 1.15718 1.16348 1.17640 1.17958 1.19168 1.21778 1.22412 1.24301 1.24773 1.25259 1.27869 1.28896 1.29504 1.31706 1.34025 1.35404 1.36680 1.37575 1.39523 1.40975 1.42326 1.44347 1.44721 1.45926 1.48102 1.49533 1.50582 1.52170 1.53334 1.56527 1.58542 1.59846 1.61611 1.63157 1.65248 1.67688 1.73358 1.79215 1.81111 1.85039 1.88033 1.88598 1.89491 1.90083 1.90268 1.90770 1.96150 2.03784 2.09972 2.11634 2.12265 2.13038 2.14269 2.17627 2.19256 2.19396 2.22703 2.23720 2.24859 2.25016 2.33328 2.34148 2.35429 2.39708 2.41289 2.43632 2.44011 2.48164 2.51153 2.53254 2.55380 2.59439 2.62333 2.62619 2.63817 2.67314 2.69255 2.69828 2.94199 2.94572 2.95613 2.96705 2.98264 2.98774 2.99661 3.00185 3.00612 3.01109 3.01503 3.02664 3.03556 3.04813 3.05597 3.09027 3.14277 3.15232 3.15547 3.16324 3.17080 3.18381 3.18933 3.20261 3.20622 3.21728 3.52363 3.55969 3.56271 3.56915 3.57586 3.58728 3.59516 3.61652 3.63353 3.70960 3.71504 3.73762 3.75752 3.76920 3.77414 3.77783 3.78304 3.79907 3.80439 4.80943 4.82166 4.83253 4.84645 4.85254 4.88000 4.89106 4.92417 4.95307 5.17944 5.21402 5.22433 5.24898 5.27945 5.31384 5.33475 5.33887 5.48886 5.50412 5.50654 5.52606 5.53547 5.54949 5.55217 5.60898 5.63971 5.72738 49.71563 49.73274 49.74603 49.76302 49.76876 49.77601 49.78737 49.79405 49.80998 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 -0.730016 0.313091 0.437699 0.480235 0.396049 0.360831 -0.667636 0.316077 -0.632389 0.472315 0.355838 0.483845 -0.694593 0.328175 -0.664437 0.315545 -0.675225 0.315063 -0.673391 0.320558 0.386901 -0.616419 0.303856 0.306154 -0.773806 0.364612 0.503600 0.367470 1.00000 0.2537 -0.4549 -1.7919 1.8661 -6.2267 -29.6012 -39.4589 -2.4271 -4.3663 -2.5359 18.8689 -4.5056 -14.3633 -2.4271 -4.3663 -2.5359 163.9561 6.7252 -14.7089 -38.0402 -5.5906 -17.1884 -9.2951 -6.4548 9.4070 1.9203 -263.3645 -429.1538 -502.4642 -50.0163 -180.3684 -1.2752 23.6774 -12.7586 -49.2511 -327.2412 -433.8936 -108.7578 -47.6550 9.2364 -4.4171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF113 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6624982 RMSD=7.911e-09 Dipole=-0.6730311,-0.1997921,-0.2148073 Quadrupole=-8.4216714,2.2732712,6.1484001,-6.4649016,2.3776229,-8.6012633 PG=C01 [X(H19O9)] 0 0.1675008411 -2.6261024579 -0.5831920985 0 0.0240886137 -3.4601982814 -1.0451643847 0 0.2333156314 -2.837502655 0.3852059145 0 1.9308774956 0.4813794434 -0.6299368876 0 1.5832633982 -1.6403516886 -1.0864589885 0 -1.569083692 -0.411015822 1.4318646354 0 -1.801732117 -0.7072622638 -0.3619397623 0 -2.6752066005 -0.9948995176 -0.6521539483 0 1.6033661259 1.356411289 -0.2418302108 0 1.5040291556 1.2716509849 0.761424262 0 -1.1785300386 -1.4377678255 -0.5817787256 0 0.6609968067 1.5779324531 -0.6530814866 0 2.2075019903 -0.9088426837 -1.2740871449 0 3.072592508 -1.2782321939 -1.474725637 0 0.1309323728 -2.8395326859 2.0495836525 0 0.7383646233 -3.1877339634 2.7090362294 0 -1.2030430341 -0.3801316572 2.342396917 0 -1.9431204885 -0.2103411153 2.93631616 0 1.190037494 1.012176565 2.2715772589 0 1.3846107272 1.6551573675 2.9608695119 0 0.3098664273 0.6231770204 2.4494841078 0 -1.3934504585 3.1415157493 -3.323430847 0 -1.8656744251 3.979875751 -3.2767407498 0 -0.9628260653 3.1185538579 -4.1845930944 0 -0.6850206984 1.7647700003 -1.0896148974 0 -1.2282224909 0.9599949199 -1.0163006036 0 -0.9214770308 2.2530620847 -1.9073514651 0 -0.2953293831 -2.0451969581 2.4181776286 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:.1675,-2.6261,-.5832;.0241,-3.4602,-1.0452;.2333,-2.8375,.3852;1.9309,.4814,-.6299;1.5833,-1.6404,-1.0865;-1.5691,-.411,1.4319;-1.8017,-.7073,-.3619;-2.6752,-.9949,-.6522;1.6034,1.3564,-.2418;1.504,1.2717,.7614;-1.1785,-1.4378,-.5818;.661,1.5779,-.6531;2.2075,-.9088,-1.2741;3.0726,-1.2782,-1.4747;.1309,-2.8395,2.0496;.7384,-3.1877,2.709;-1.203,-.3801,2.3424;-1.9431,-.2103,2.9363;1.19,1.0122,2.2716;1.3846,1.6552,2.9609;.3099,.6232,2.4495;-1.3935,3.1415,-3.3234;-1.8657,3.9799,-3.2767;-.9628,3.1186,-4.1846;-.685,1.7648,-1.0896;-1.2282,.96,-1.0163;-.9215,2.2531,-1.9074;-.2953,-2.0452,2.4182; 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/ CONF113 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 45 594.3426982408 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) -0.0231292336 0.000000 0.964210 0.000000 0.993386 1.574003 0.000000 3.573251 4.398215 3.863575 0.000000 1.797044 2.396784 2.328374 2.197952 0.000000 3.461616 4.239267 3.198746 4.158981 4.217880 0.000000 2.758401 3.373288 3.039337 3.926457 3.585217 1.832927 0.000000 3.278195 3.676731 3.595943 4.836931 4.328949 2.430548 0.964322 0.000000 4.247194 5.132172 4.456358 1.011717 3.113582 3.998686 3.983449 4.899307 0.000000 4.334372 5.276778 4.317568 1.656084 3.449741 3.567195 4.013241 4.959986 1.011717 0.000000 1.795533 2.398175 2.210797 3.654293 2.814826 2.293798 0.985063 1.562410 3.957518 4.042433 0.000000 4.233478 5.093343 4.555987 1.677963 3.375758 3.643649 3.372227 4.213041 1.051789 1.674914 3.533184 0.000000 2.754618 3.365875 3.220310 1.556974 0.979788 4.672537 4.116626 4.922911 2.561623 3.064757 3.496322 2.993556 0.000000 3.324326 3.773443 3.735259 2.261286 1.581133 5.544862 5.032230 5.813269 3.258835 3.736665 4.346821 3.827345 0.961814 0.000000 2.641666 3.158181 1.667525 4.631208 3.658150 3.028089 3.754626 4.310043 5.002458 4.521790 3.256333 5.205705 4.368809 4.848895 0.000000 3.388227 3.831246 2.403731 5.102276 4.184977 3.829576 4.694222 5.268642 5.486811 4.926007 4.191221 5.832786 4.818400 5.157391 0.961819 0.000000 3.934698 4.740067 3.454330 4.404365 4.594422 0.981839 2.789064 3.393013 4.191628 3.543459 3.109662 4.035040 4.999031 5.801557 2.813163 3.433092 0.000000 4.762097 5.503060 4.259931 5.310791 5.537421 1.563185 3.338475 3.745477 5.013272 4.336969 3.803704 4.781540 5.953408 6.764249 3.464194 4.013339 0.963994 0.000000 4.736282 5.688791 4.392464 3.041278 4.297318 3.216107 4.340803 5.245633 2.570322 1.564123 4.444545 3.025490 4.159000 4.777528 4.000831 4.246720 2.769544 3.428280 0.000000 5.689544 6.638237 5.305046 3.817074 5.223094 3.915513 5.174444 6.046392 3.224033 2.235821 5.355953 3.686492 5.018576 5.579298 4.754407 4.892305 3.349755 3.815034 0.962500 0.000000 4.446933 5.382211 4.030311 3.482904 4.387254 2.373933 3.759391 4.598803 3.074727 2.167046 3.956182 3.265083 4.451190 5.162115 3.490315 3.843699 1.818513 2.451063 0.978607 1.575301 0.000000 6.573500 7.126187 7.221428 5.038094 6.060621 5.938364 4.873419 5.088079 4.654436 5.345823 5.341599 3.714339 5.794141 6.549612 8.183274 8.999705 6.673819 7.121904 6.520170 7.029887 6.524559 0.000000 7.418083 7.994113 8.018246 5.801625 6.948342 6.445065 5.519911 5.682622 5.303536 5.915755 6.089815 4.363140 6.670904 7.435149 8.880344 9.694595 7.143070 7.494397 6.994887 7.407864 6.984988 0.963339 0.000000 6.873777 7.355949 7.601870 5.288080 6.223198 6.661082 5.472962 5.686024 5.023531 5.827479 5.812647 4.181135 5.894230 6.554366 8.692529 9.496602 7.409460 7.921481 7.124169 7.662221 7.201224 0.963102 1.543116 0.000000 4.501446 5.273055 4.919284 2.949800 4.091452 3.445790 2.808469 3.430450 2.474310 2.908857 3.279893 1.427317 3.943212 4.850549 5.632047 6.401802 4.080154 4.657467 3.921716 4.549925 3.849449 2.717947 3.329288 3.389513 0.000000 3.872431 4.594260 4.303638 3.218425 3.830297 2.826547 1.880651 2.459264 2.962236 3.274543 2.437323 2.020625 3.919593 4.869992 5.067875 5.911789 3.616272 4.183772 4.081770 4.809161 3.806682 3.179494 3.825652 3.842901 0.973707 0.000000 5.171607 5.854810 5.701159 3.592572 4.701729 4.320540 3.453501 3.898762 3.154802 3.737461 3.930069 2.129135 4.493237 5.348813 6.534480 7.325870 5.007330 5.529306 4.843732 5.419881 4.811938 1.737064 2.397628 2.436517 0.981343 1.600027 0.000000 3.091906 3.754863 2.245036 4.542091 3.996935 2.294736 3.433420 4.024162 4.717163 4.121165 3.185711 4.845024 4.603073 5.204405 0.973925 1.567965 1.897928 2.519996 3.402255 4.099919 2.736323 7.814981 8.437984 8.408713 5.193488 4.658016 6.130032 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:-1.5483,-2.1153,-.433;-1.8291,-2.9745,-.7687;-2.3566,-1.5392,-.3957;.4849,-.436,1.9783;-.7099,-2.0876,1.1563;-1.0019,1.1017,-1.5885;.0095,-.3908,-1.919;.1259,-.6499,-2.8405;.9169,.4715,1.8627;.2033,1.1823,1.768;-.4741,-1.1279,-1.4794;1.4967,.4614,.9851;-.1459,-1.8585,1.924;-.4152,-2.3881,2.6804;-3.4488,-.2807,-.461;-4.2348,-.1121,.067;-1.6407,1.7416,-1.2058;-1.7979,2.4158,-1.8766;-.9421,2.1943,1.4357;-.96,3.0917,1.7834;-1.21,2.2206,.4949;4.7298,-.1886,-.7239;5.3841,.464,-.996;5.2194,-.917,-.3275;2.1297,.4763,-.2941;1.5757,.1012,-1.0016;3.0665,.219,-.4326;-3.0476,.5763,-.6913; 0.8451043 0.4467647 0.4367338 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.30D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 561 561 561 561 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.670521073726 -688.688948484503 -0.018427410777 -688.689028998894 -0.000080514390 -688.689068181089 -0.000039182195 -688.689079455593 -0.000011274504 -688.689079550338 -0.000000094744 -688.689079599301 -0.000000048964 -688.689079599947 -0.000000000646 -688.689079600041 -0.000000000094 -688.689079600 9 6.863888136978e+02 -2.804910435839e+03 8.355129735339e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1194.200S Tue Aug 1 12:35:22 2023 -19.29671 -19.27869 -19.27652 -19.27286 -19.26569 -19.26369 -19.26315 -19.25651 -19.25277 -1.20380 -1.17350 -1.16412 -1.15968 -1.15350 -1.15042 -1.14774 -1.13871 -1.13608 -0.70930 -0.70296 -0.69786 -0.68733 -0.68225 -0.68104 -0.67893 -0.67552 -0.67173 -0.66803 -0.58069 -0.57434 -0.55796 -0.54853 -0.54172 -0.52795 -0.51903 -0.51105 -0.50027 -0.48050 -0.47348 -0.46977 -0.46276 -0.46065 -0.45657 -0.45526 -0.45246 -0.13282 -0.09765 -0.09578 -0.08761 -0.07589 -0.06228 -0.05458 -0.03149 -0.01821 -0.01429 -0.00750 -0.00621 0.00621 0.01015 0.01506 0.01942 0.02121 0.02602 0.02719 0.03784 0.05235 0.05248 0.06249 0.06538 0.07949 0.08102 0.08430 0.08840 0.09619 0.10425 0.10822 0.11291 0.11580 0.11845 0.12518 0.13032 0.13888 0.14026 0.14744 0.15454 0.16361 0.17042 0.17867 0.18245 0.18603 0.19729 0.20105 0.20933 0.22087 0.24331 0.25366 0.27038 0.29311 0.30394 0.32166 0.34897 0.35570 0.36030 0.36568 0.37004 0.37470 0.38709 0.38964 0.40394 0.40591 0.41524 0.41960 0.42205 0.43004 0.43891 0.44745 0.45236 0.46322 0.47222 0.48712 0.49126 0.50428 0.51188 0.51941 0.52879 0.53690 0.56241 0.56865 0.57072 0.59360 0.59583 0.60922 0.62670 0.63454 0.64707 0.65524 0.66173 0.68073 0.68379 0.69345 0.70109 0.70801 0.72389 0.73060 0.73469 0.74164 0.74402 0.75311 0.75610 0.77179 0.77604 0.78106 0.78759 0.79705 0.80565 0.80642 0.81191 0.83281 0.84390 0.84646 0.85158 0.85832 0.86680 0.87524 0.88259 0.88613 0.88922 0.90064 0.91341 0.92365 0.92611 0.93816 0.94937 0.95464 0.96172 0.97294 0.97967 0.98105 0.99421 1.00809 1.01264 1.01787 1.02092 1.02485 1.04353 1.04711 1.05095 1.05609 1.06835 1.07300 1.08307 1.08648 1.10300 1.10465 1.11446 1.12182 1.14327 1.14952 1.16081 1.17063 1.17593 1.18499 1.19520 1.20424 1.21786 1.22150 1.23669 1.24082 1.25802 1.28527 1.28962 1.30647 1.32280 1.33598 1.35903 1.36539 1.37510 1.37626 1.39402 1.40520 1.41002 1.41880 1.43343 1.44173 1.45488 1.47706 1.48121 1.49089 1.49936 1.51312 1.53459 1.55062 1.58235 1.58715 1.59902 1.60922 1.61163 1.63679 1.64596 1.67011 1.70994 1.75551 1.78834 1.80255 1.86480 1.89461 1.91059 1.97559 2.00643 2.04249 2.06458 2.07893 2.09884 2.10984 2.11350 2.12316 2.17071 2.56429 2.58682 2.59503 2.59855 2.60377 2.62544 2.62939 2.64954 2.65227 2.68120 2.69077 2.70869 2.74638 2.75845 2.77628 2.81888 2.83937 2.85836 2.88519 2.93194 2.95845 2.98572 3.00154 3.01377 3.03882 3.04632 3.05219 3.07500 3.08357 3.08581 3.10469 3.11373 3.14496 3.15682 3.16725 3.18258 3.18640 3.19848 3.20673 3.20894 3.21389 3.22487 3.23425 3.24838 3.25979 3.26509 3.28223 3.28720 3.29672 3.30243 3.31825 3.32640 3.33059 3.34768 3.35558 3.36700 3.37399 3.39497 3.40450 3.41930 3.42745 3.43040 3.45300 3.47232 3.56073 3.61671 3.64375 3.65841 3.70199 3.71914 3.72370 3.75236 3.78011 3.83746 3.84248 3.86019 3.86553 3.87735 3.88177 3.88930 3.92320 3.94475 3.96198 3.97967 3.99253 4.00139 4.00982 4.01241 4.03998 4.04576 4.08656 4.09904 4.10643 4.18487 4.19635 4.21436 4.23182 4.24355 4.25518 4.26410 4.29144 4.31102 4.44915 4.47897 4.49989 4.50328 4.50847 4.52311 4.52543 4.52971 4.62294 4.65306 4.66916 4.68919 4.69379 4.70842 4.71646 4.73933 4.74715 4.76826 4.79132 4.89438 4.92272 4.94179 4.96224 4.98123 5.00327 5.03648 5.03934 5.04726 5.05540 5.05887 5.06231 5.07148 5.08442 5.09033 5.10415 5.10882 5.11371 5.12607 5.13545 5.14369 5.15034 5.15200 5.15754 5.17217 5.19999 5.20956 5.21456 5.22928 5.24836 5.25945 5.27136 5.28765 5.29666 5.31220 5.31949 5.32405 5.32575 5.33800 5.34099 5.36588 5.38254 5.40002 5.40716 5.42203 5.42862 5.43596 5.43987 5.44659 5.45519 5.46111 5.46464 5.47556 5.49918 5.51906 5.53476 5.55814 5.57722 5.58766 5.60555 5.62107 5.64210 5.65305 5.66656 5.67169 5.68792 5.69802 5.71604 5.73650 5.75601 5.77362 6.57369 6.63281 6.79221 6.80711 6.82697 6.83662 6.85532 6.86113 6.87245 6.87907 6.87983 6.88629 6.88918 6.91085 6.92619 6.93623 6.96739 6.99106 7.02391 14.20915 14.22013 14.22447 14.22685 14.22940 14.23612 14.24024 14.24643 14.24924 14.26218 14.26737 14.27227 14.27612 14.28724 14.28958 14.29832 14.29940 14.31451 14.31979 14.33281 14.33869 14.34467 14.35257 14.35679 14.37331 14.38764 14.41117 14.52718 14.53110 14.53499 14.54343 14.55432 14.56274 14.56590 14.59241 14.71544 14.76425 14.89701 14.90824 14.91390 14.92078 14.92916 14.93668 14.94996 14.96010 49.83249 49.84699 49.86287 49.86786 49.88491 49.88728 49.92291 49.93531 49.94964 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 -0.743692 0.272163 0.482827 0.517994 0.407270 0.392670 -0.662306 0.275344 -0.757185 0.533780 0.403565 0.581447 -0.646858 0.257441 -0.599014 0.253603 -0.656508 0.276029 -0.642931 0.260958 0.388900 -0.505199 0.251725 0.250739 -0.764252 0.351196 0.464462 0.355829 1.00000 0.3002 -0.4320 -1.6564 1.7379 -6.8406 -29.7701 -39.1094 -2.3041 -4.1672 -2.3757 18.3994 -4.5301 -13.8694 -2.3041 -4.1672 -2.3757 157.8925 6.3524 -13.2011 -37.0018 -5.5480 -17.3052 -8.6426 -5.9772 9.4028 1.4653 -303.3682 -432.7270 -499.6721 -45.5813 -175.8323 -1.6311 23.7090 -12.0705 -47.5587 -326.7278 -430.7493 -109.1964 -46.3781 9.9061 -4.8521 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF113 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6890796 RMSD=5.896e-09 Dipole=-0.6253373,-0.1686898,-0.2191306 Quadrupole=-8.1592014,2.2662045,5.8929969,-6.1930797,2.3412152,-8.4261339 PG=C01 [X(H19O9)] 0 0.1675008411 -2.6261024579 -0.5831920985 0 0.0240886137 -3.4601982814 -1.0451643847 0 0.2333156314 -2.837502655 0.3852059145 0 1.9308774956 0.4813794434 -0.6299368876 0 1.5832633982 -1.6403516886 -1.0864589885 0 -1.569083692 -0.411015822 1.4318646354 0 -1.801732117 -0.7072622638 -0.3619397623 0 -2.6752066005 -0.9948995176 -0.6521539483 0 1.6033661259 1.356411289 -0.2418302108 0 1.5040291556 1.2716509849 0.761424262 0 -1.1785300386 -1.4377678255 -0.5817787256 0 0.6609968067 1.5779324531 -0.6530814866 0 2.2075019903 -0.9088426837 -1.2740871449 0 3.072592508 -1.2782321939 -1.474725637 0 0.1309323728 -2.8395326859 2.0495836525 0 0.7383646233 -3.1877339634 2.7090362294 0 -1.2030430341 -0.3801316572 2.342396917 0 -1.9431204885 -0.2103411153 2.93631616 0 1.190037494 1.012176565 2.2715772589 0 1.3846107272 1.6551573675 2.9608695119 0 0.3098664273 0.6231770204 2.4494841078 0 -1.3934504585 3.1415157493 -3.323430847 0 -1.8656744251 3.979875751 -3.2767407498 0 -0.9628260653 3.1185538579 -4.1845930944 0 -0.6850206984 1.7647700003 -1.0896148974 0 -1.2282224909 0.9599949199 -1.0163006036 0 -0.9214770308 2.2530620847 -1.9073514651 0 -0.2953293831 -2.0451969581 2.4181776286